BIBLIOGRAPHY

The publication circles of ALGC: from Physical Chemistry/Chemical Physics core journals (inner circle), to General Chemistry Journals (middle circle) and more specialized journals in various subdisciples in chemistry or journals in adjacent sciences. (Physics, Biology, Geology, ...)

 

 

INTERNATIONAL PUBLICATIONS (peer reviewed journals, book chapters, edited books)

2017

J. Turek, B. Braida, F. De Proft,
"Bonding in Heavier Group 14 Zero-Valent Complexes - Combined Maximum Probability Domain and Valence Bond Theory Approach".
To be submitted shortly

S. Fias, F. De Proft, P. Geerlings,
“The Mathemical Properties of Linear Response Functions and their Implication for Chemistry”
In preparation

R. Balawender, M. Lesiuk, F. De Proft, P. Geerlings,
"Exploring Chemical Compound Space via Alchemical Derivatives: the BN Substitution Pattern of C60."
To be submitted shortly

G. Skara, F. De Vleeschouwer, P. Geerlings, F. De Proft, B. Pinter,
"A Unified Reactivity Concept of Heterolytic Splitting of Molecular Hydrogen by Frustrated and Classical Lewis Pairs".
Submitted

F. De Proft, B. Pinter, A.Chankisjijev, P.Geerlings, J.Harvey,
“A Density Difference Analysis Providing Conceptual Insights into DFT Spin State Energetics for Transition Metal Complexes”
to be submitted shortly

Z. Haslak, E. Bozkurt, B. Dutagaci, F. De Proft, V. Aviyente, F. De Vleeschouwer,
"A DFT Approach to Discriminate the Antagonist and Partial Agonist Activity of Ligands Binding to the NMDA Receptor".
Submitted

M. Alonso Giner, T. Woller, J. Contreras-Garcia,
"A close look at Octaphyrins as Molecular Switches."
Theoretical and Quantum Chemistry at the 21st Century, Down End, Apple Academic Press, 2017
Submitted

Martin, C., Moors, S., Danielsen, M., Betti, C., Fabris, C., Sejer Pedersen, D., Pardon, E., Peyressatre, M., Fehér, K., Martins, J. C., Mosolff Mathiesen, J., Morris, M., Devoogdt, N., Caveliers, V., De Proft, F., Steyaert, J. & Ballet, S.
"Rational Design of Nanobosy80 loop Peptidomimetics: towards biased β2 Adrenergic Receptor Ligands"
Chemistry - a European Journal, xx , 2017.

. Geboes, F. De Proft, W. A. Herrebout,
" Taking the halogen bonding-hydrogen bonding competition one step further: Complexes of difluoroiodomethane with trimethylphosphine, dimethyl sulfide and chloromethane."
Acta Cryst., B73, 168-178, 2017. Abstr.

Farnaz Heidar-Zadeh,Stijn Fias,Esteban Vöhringer-Martinez,Toon Verstraelen, Paul W. Ayers
"The local response of global descriptors."
Theor. Chem. Acc., 136, 1 Artikel: 19  Abstr

 J.L. Teunissen, F. De Proft, F. De Vleeschouwer,
“Tuning the HOMO-LUMO Energy Gap of Small Diamondoids using Inverse Molecular Design”
J. Chem. Theory Comput., 13, 1351-1365 (2017) Abstr.

T.Stuyver, S. Fias, F. De Proft, P. Geerlings, Y. Tsuji, R. Hoffmann,
"Enhancing the Conductivity of Molecular Electronic Devices."
J.Chem.Phys., 146, 092310, 2017 Abstr

S. Güryel, M. Walker, P. Geerlings, F. De Proft, M.R. Wilson,
"Molecular Dynamics Simulations of the Structure and the Morphology of Graphene/Polymer Nanocomposites"
Phys.Chem.Chem.Phys., 19, xxx, 2017

S. Fias, F. Heidar Zadeh, P. Geerlings, P.W. Ayers,
"Chemical Transferability of Functional Groups follows from the Nearsightedness of Electronic Matter."
Submitted

S.Güryel, B.Hajgató, Y.Dauphin, H.E.Miltner, G.Van Lier, P.Geerlings, F. De Proft,
“A Computational Study on the role of Noncovalent Interactions in the stability of Polymer/Graphene Nanocomposites”
J. Mol. Mod., 23,43, 2017 Abstr.

B.Hajgato, S.Güryel, Y.Dauphin, F.De Proft, P.Geerlings,
“Electronic Properties of Graphene: calculated conductivities”
To be submitted shortly

P. Geerlings,
“The Periodic Table retrieved from Density Functional Theory based Concepts.”
Invited Contribution to “The Ever Vital Periodic Table”, E. Scerri and G. Restrepo Editors, Oxford University Press, In press ( September 2017)

Vránová, I., Alonso Giner, M., Jambor, R., Ruzicka, A., Turek, J. & Dostál, L.
"Different Product of the Reduction of (N), C, N-Chelated Antimony (III) Compounds: Competitive Formation of Monomeric Stibinidenes versus 1 H – 2, 1 – Benzazastiboles."
Chem.Eur.J. 23, p. 2340-2349, 2017 Abstr.

M. Novak, M. Bouska, K. Jurkschat, J. Turek, F. De Proft, Z. Ruzickova and R. Jambor,
"Role of the Trichlorostannyl Ligand in Tin–Ruthenium Arene Complexes: Experimental and Computational Studies".
Eur. J. Inorg. Chem., 1292, 2017 Abstr.

Vránová, I., Kremláček, V., Milan, E., Turek, J., Jambor, R., Ruzicka, A., Alonso Giner, M. & Dostál, L.
“A Comparative Study of Structure and Bonding in Heavier Pnictinidene Complexes [(ArE)M(CO)n] (E = As, Sb and Bi; M = Cr, Mo, W and Fe).
Dalton Transactions. 46, p. 3556,  2017 Abstr.

S.L. Moors, X. Deraet, G. Van Assche, P. Geerlings, F. De Proft,
"Aromatic Sulfonation with Sulfur Trioxide: Mechanism and Kinetic Model."
Chem. Sci.,8, 680, 2017 Abstr.

 

2016

 

F. A. Faber, A. Lindmaa, O. A. von Lilienfeld, and R. Armiento,
"Machine Learning Energies of 2 Million Elpasolite (ABC2D6) Crystals"
Pys. Rev. Lett., 117, 105502, 2016 Abstr.

G. Bahlakeh, M. Ghaffari, M. Reza Saeb, B. Ramezanzadeh, F. De Proft, and H. Terryn
"A Close-up of the Effect of Iron Oxide Type on the Interfacial Interaction between Epoxy and Carbon Steel: Combined Molecular Dynamics Simulations and Quantum Mechanics"
J. Phys. Chem. C, 120, 11014, 2016 Abstr.

Y. Geboes, F. De Proft, and W. A. Herrebout,
"Lone Pair Center Center Interactions involving Carbonyl Pi-systems: Experimental and Theoretical Study of the Complexes of COF2 and COFCI with Dimethyl Ether".
Chem.Phys, 476, 1, 2016 Abstr.

J. Contreras-García, R. A. Boto, F. Izquierdo-Ruiz, I. Reva, T. Woller, M. Alonso
"A benchmark for the non-covalent interaction (NCI) index or… is it really all in the geometry?"
Theor. Chem. Acc, 135, 242, 2016 Abstr

L. A. H. van Bergen, M. Alonso, A. Palló, L. Nilsson, F. De Proft & J. Messens,
"Revisiting sulfur H-bonds in proteins: The example of peroxiredoxin AhpE. "
Nature Sci. Rep., 6, 30369, 2016 Abstr.

F. De Vleeschouwer, P. Geerlings, F.De Proft,
"Property Optimizations with Bondary Conditions via the Best First Search Scheme." Cover Profile
Chem.Phys. Chem. , 17, 1391, 2016 pdf

B. Pedre, L. A. H. van Bergen, A. Palló, L. A. Rosado, V. Tamu Dufe, I. Van Molle, K. Wahni, H. Erdogan, M. Alonso, F. De Proft and J. Messens
"The active site architecture in peroxiredoxins: a case study on Mycobacterium tuberculosis AhpE"
Chem. Commun., 52, 10293, 2016 Abstr

P. Geerlings, Z. Boisdenghien, F. De Proft, S. Fias
"The E=E(N,v)functional and the linear response function: a conceptual DFT approach."
Invited Contribution to the A. Vela Special Issue
Theor. Chem. Acc., 135, 213, 2016 Abstr.

F. De Vleeschouwer, P. Geerlings, F. De Proft,
"Property Optimalizations with Boundary Conditions via the Best First Search Scheme."
Chem.Phys. Chem. , 17, 1414, 2016 Abstr + cover p1391

F. Heidar-Zadeha, M.l Richer, S. Fias, Ra. A. Miranda-Quintana, M. Chan, M. Franco-Pérez, C. E. González-Espinoza, T. D. Kim, C. Lanssens, A. H.G. Patel, X. D. Yang, E. Vöhringer-Martinez, C. Cárdenas, To. Verstraelen, P.l W. Ayers,
"An explicit approach to conceptual density functional theory descriptors of arbitrary order."
Chem.Phys. Lett. , 660, 307, 2016 Abstr.

K.Y.S. Chang, S. Fias, R. Ramakrishnan, O.A. Von Lilienfeld,
"Fast and accurate predictions of covalent bonds in chemical space."
J. Chem. Phys, 144, 17411, 2016 Abstr

Y. Geboes, F. De Proft, and W. A. Herrebout,
Lone pair···π interactions involving an aromatic π-system: Complexes of hexafluorobenzene with dimethyl ether and trimethylamine
Chem.Phys.Lett., 647, 26, 2016 Abstr.

M. to Baben, J. O. Achenbach and O. A. von Lilienfeld
“Guiding ab initio calculations by alchemical derivatives.” 
JCP, 144, 104103 (2016) pdf

P. Švec, K. Bartos, Z. Růžičková, P.Curinova, L. Dusek, J. Turek, F. De Proft, A. Růžička
“C,N-Chelated Organotin(IV) azides: Synthesis, Structure and Use within the Click Chemistry.”
New J. Chem., 40, 5808 (2016) Abstr

M. Novak, L. Dostal, J. Turek, M.Alonso, F.De Proft, A.Ruzicka, R.Jambor,
“Spontaneous Double Hydrometallation Induced by N ® M Coordination in Organometallic Hydrides of Group 14 Elements.”
Chem.Eur.J., 22, 5620 (2016) Abstr.

T. Woller, J. Contreras-García, M. Mandado, F. De Proft and M. Alonso 
“Understanding Conductivity in Molecular switches: a Real space Approach in Octaphyrins.”
PCCP, 18, 11885 (2016) Abstr.

G. Skara, M. Gimferrer, F. De Proft, P. Salvador, B. Pinter
“Scrutinizing the Noninnocence of Quinone Ligands in Ruthenium Complexes: Insights from Structural, Electronic, Energy, and Effective Oxidation State Analyses.”
Inorg. Chem, 55, 2185, 2016 Abstr.

G. Skara, R. Baran, T. Onfroy, F. De Proft, S. Dzwigaj, , F. Tielens
“Characterization of zeolitic intraframework molybdenum sites.”
Microporous and Mesoporous Materials, 225, 355, 2016 Abstr.

P. Šveca, Z. Růžičková, P.Vlasák, J. Turek, F. De Proft, A. Růžička
“Expanding the family of C,N-chelated organotin(IV) pseudohalides: Synthesis and structural characterization.”
J. Organomet. Chem. , 801, 14-23, 2016 Abstr.

K. Kushwaha, B. Pinter, S. A. Shehzadi, C. C. Malakar, C. M. L. Vande Velde, F. de Proft and K.A. Tehrani1,
“Metal-Free Synthesis of Chlorinated β-Amino Ketones via an Unexpected Reaction of Imines with Arylacetylenes in 1,1,1,3,3,3-Hexafluoro-2-propanol.”
Adv. Synth.Catal., 358, 1, 41-49, 2016 Abstr.

J. Böserle, M. Alonso, R. Jambor, A. Růžička and L. Dostál 
“Synthesis and reactivity of a germylene stabilized by a boraguanidinate ligand.”
RSC Advances, 6, 19377-19388, 2016 Abstr.

T. Woller, J. Contreras Garcia, P. Geerlings, F. De Proft, M. Alonso Giner,
"Understanding molecular switching Properties of Octaphyrins."
PCCP, 18, 11829, 2016 Abstr.

S.L.C. Moors, B. Brigou, D. Hertsen, B. Pinter, P. Geerlings, V. Van Speybroeck, S. Catak, F. De Proft,
“Influence of Solvation and Dynamics on the Mechanism and Kinetics of Nucleophilic Aromatic Substitution Reactions in Liquid Ammonia.”
J. Org. Chem., 81, 1635, 2016 Abstr.

J. D. Gledhill, F. De Proft, D. J. Tozer,
“Range-Seperation Parameter in Tuned Exchange- Correlation Functionals: Successive Ionizations and the Fukui Function”
J.Chem. Theor. Comp., 12, 4879-4884 (2016) Abstr.

C.S. Lopez, O.N. Faza, F. De Proft, A. Kolocouris,
“Assessing the Attractive / Repulsive Force Balance in Axial Cyclohexane C- H- ax center dot center dot center dot Y-ax Contacts: A Combined Computational Analysis in Monosubstitued Cyclohexanes”
J. Comp. Chem., 37, 2647-2658 (2016) Abstr.

2015

 

Y. Geboes, F. De Proft, and W. A. Herrebout
“Expanding Lone Pair···π Interactions to Nonaromatic Systems and Nitrogen Bases: Complexes of C2F3X (X = F, Cl, Br, I) and TMA-d9”.
JPCA, 119, 22, 5597, 2015 Abstr.

B. Pinter, K. T. Smith, M. Kamitani, E. M. Zolnhofer, B. L. Tran, S. Fortier, M. Pink, G. Wu, B. C. Manor, K. Meyer, M.-H. Baik, and D. J. Mindiola
“Cyclo-P3 Complexes of Vanadium: Redox Properties and Origin of the 31P NMR Chemical Shift.”
JACS, 137, 15247, 2015 Abstr.

T. Chlupatý, J. Turek, F. De Proft, Z. Růžičkováa and A. Růžička
“Addition of in situ reduced amidinato-methylaluminium chloride to acetylenes.”
Dalton Trans., 44, 17462, 2015 Abstr.

I. Vránová, M. Alonso, R. Lo, R. Sedlák, R. Jambor, A. Růžička, F. De Proft, P. Hobza, L. Dostál
“From Dibismuthenes to Three- and Two-Coordinated Bismuthinidenes by Fine Ligand Tuning: Evidence for Aromatic BiC3N Rings through a Combined Experimental and Theoretical Study.”
Chem. Eur. J., 16917, 2015 Abstr.

D. E. P. Vanpoucke, J. Oláh, F. De Proft,V . Van Speybroeck and G. Roos
" Convergence of Atomic Charges with the Size of the Enzymatic Environment."
J. Chem.Inf. Mod., 55, 564, 2015 Abstr.

S. A. Cinar,  F. De Proft, D. Avci, V.  Aviyente,  F. De Vleeschouwer
“Relationship between the Free Radical Polymerization Rates of Methacrylates and the Chemical Properties of their Monomeric Radicals”
Macromolecular Chemistry and Physics, 216, 334, 2015 Abstr.

T. Chlupatý, Z. Růžičková, M. Horáček, M. Alonso, F. De Proft,H. Kampová, J. Brus, and A. Růžička
"Oxidative Additions of Homoleptic Tin(II) Amidinate"
Organometallics, 34, 606, 2015 Abstr

J. Oláh, L. van Bergen, F. De Proft, G. Roos
“How does the protein environment optimize the thermodynamics of thiol sulfenylation? Insights from model systems to QM/MM calculations on human 2-Cys peroxiredocin."
J. Biom. Struct. Dyn., 93, 584, 2015 Abstr.

Y. Geboes, N.Nagels, B.Pinter, F.De Proft, W.A. Herrebout
“ Competition of C(sp2)-X…O Halogen Bonding and Lone Pair…# Interactions: A Cryospectroscopic Study of the Complexes of C2F3X (X=F, Cl, Br,I) and Dimethyl Ether”
J.Phys.Chem.A, 119, 2502, 2015 Abstr

T. Chlupaty, Z.Ruzickova, M.Horacek, J.Merna, M.Alonso, F.De Proft, A.Ruzicka,
“Reactivity of Tin(II) Guanidinate with 1,2- and 1,3-Diones: Oxidative Cycloaddition or Ligand Substitution?"
Organometallics, 34, 2202, 2015 Abstr.

M. Alonso, B. Pinter, T. Woller, P. Geerlings, F. De Proft,
"Scrutinizing ion/π-and ion/σ interactions using the non-covalent indexand energy decomposition analysis."
Comp.Theor. Chem., 1053,150, 2015 Abstr.

F. De Vleeschouwer, A. Chankisjijev, P. Geerlings, F .De Proft,
“Designing stable radicals with optimal electrophilic or nucleophilic character: thiadiazinyl as a case study”
Eur.J.Org.Chem,506 ,2015 Abstr.

J. Furtado, F. De Proft, P. Geerlings,
“The Noble Gases: how their electronegativity and hardness determines their chemistry”
J.Phys.Chem.A, 119, 1339, 2015 Abstr.

T. Stuyver, S. Fias, F. De Proft, P.W. Fowler, P. Geerlings,
“Conduction of molecular electronic devices: qualitative insights through atom-atom polarizabilities”
J. Chem.Phys.,142, 094103, 2015 Abstr.

G. Skara, B. Pinter, J. Top, P. Geerlings, F. De Proft, F. De Vleeschouwer,
“ Conceptual Quantum Chemistry Analysis of bonding and noncovalent interactions in the formation of frustrated Lewis Pairs”
Chem.Eur.J., 21, 5510, 2015 Abstr.

F. De Proft, V. Forquet, B. Ourri, H. Chermette, P. Geerlings, C. Morell,
“Investigation of Electron Density Changes at the onset of a Chemical Reaction using the state-specific Dual Descriptor from Conceptual Density Functional Theory”
PCCP, 17, 9359, 2015 Abstr.

M.Alonso, B.Pinter, P.Geerlings, F.De Proft,
Metalated Hexaphyrins: from understanding to rational design".
Chem. Eur. J. Cover Profile, 21, 17525, 2015 pdf

M. Alonso, B. Pinter, P. Geerlings, F. De Proft
“ Metalated Hexaphyrins: from understanding to rational design.”
Chem. Eur. J. , 21, 17631, 2015 pdf
Selected as Hot Paper + Cover

Z. Boisdenghien, S. Fias, F. Da Pieve, F. De Proft, P. Geerlings
“The Polarizability of Atoms and Molecules: a Comparision Between a Conceptual Density Functional Theory Approach and Time Dependent Density Functional Theory. Special Issue:   Special Issue in Honour of Nicholas C. Handy
Mol. Phys., 113, 1890, 2015 pdf

N. Mariën, B. Brigou, B. Pinter, F. De Proft, G. Verniest
“Synthesis of 2-spiropseudoindoxyls via an intramolecular nitroalkyne redoxtransfer- dipolar cycloaddition cascade”
Organic Letters, 17, 270 (2015) Abstr.

J. Vrána, R. Jambor, A. Růžička, M. Alonso, F. De Proft, A. Lyčka and L. Dostál 
“Reactivity of bis(organoamino)phosphanes with magnesium(II) compounds.”
Dalton Trans. ,44, 4533-4545 (2015) Abstr.

G. Skara, B. Pinter, P. Geerlings and F. De Proft,
"Revealing the driving force for ligand-based reductions in quinoids; conceptual rules for designing redox active and noninnocent ligands."
Chem. Sci., 6, 4109, 2015 Abstr.

T. Stuyver, S. Fias, F. De Proft, P. Geerlings,
“The relation between delocalization, long bond order structure count and transmission: an application to molecular wires”
Chem.Phys.Lett., 630,51, 2015 pdf

G. Roos, C. F. Fonseca Guerra, M. Bickelhaupt
“How the disulfide conformation determines the disulfide/thiol redox potential.”
J. Biom. Struct. Dynamics., 33, 93, 2015 Abstr.

T. Stuyver, S. Fias, F. De Proft, P. Geerlings
"Back of the enveloppe selection rule for molecular transmission: a curly arrow approach"
J. Phys.Chem.C., 119, 26390, 2015 pdf

2014

K. Searles,  B.Pintér, C-H. Chen, D. J. Mindiola,
" A Tantalum Methylidene Complex supported by a robust and sterically encumbering Aryloxide Ligand"
 Organometallics, 33, p. 4192-4199, 2014 Abstr.

S. Fias, F. Martin-Martinez, G. Van Lier, F. De Proft, P. Geerlings,
 “Inducing aromaticity patterns and tuning the electronic transport of graphene nanoribbons via edge design”
Nanotech. 2014, 1, 29-32, (2014), Edited by M.Laudon, B.Romanowicz,
ISBN: 978-1-4822-5823-3

T. Pasinszki, M. Krebsz, and B. Hajgató,
" Structure, Stability, and Cycloadditions Reactions of Nitrile Selenides."
Aust. J. Chem., 67, 444-450, 2014 Abstr.

S. Bogatko, E. Cauët, P. Geerlings, F. De Proft,
"On the coupling of solvent characteristics to the electronic structure of solute molecules."
PCCP, 16, 3807, 2014 Abstr.

H. Goossens, D. Hertsen, K. Mollet, S. Ctak, M. D'Hooghe, F. De Proft, P. Geerlings, N. De Kimpe, M. Waroquier and V. Van Speybroeck,
"Reactivity of Aziridinium Salts in Different Solvents Unraveled by a Combined Theoretical and Experimental Approach."
in Topic of Heterocyclic Chemistry, Volume 38: Structure, bonding and Reactivity of Heterocyclic Compounds. F. De Proft and P. Geerlings Editors, Springer, 2014, p1-p34. ISBN:978-3-642-45148-5. Abstr.

F. Da Pieve, G. Avendano-Franco, F. De Proft, and P. Geerlings,
"Interstellar condensed (icy) amino acids and precursors: theoretical absorption and circular dichroism under UV and soft X-ray irradiation." 
Mon. Not. R. Astronom. Soc. 440, 494, 2014 Abstr.

A. Krishtal, C. Van Alsenoy, P. Geerlings,
"Evaluating interaction energies of weakly bonded sustems using the Buckingham- Hirshfeld method."
J. Chem. Phys, 140, 18, 184105, 2014 Abstr.

A. Teale, F. De Proft, P. Geerlings,D.J.Tozer
"Atomic electron affiities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach."
PCCP, 16, 14420, 2014 Abstr.

M. Alonso, T. Woller, F. Martín-Martinez, J. Contreras-Garcia, P. Geerlings, F. De Proft,
"Understanding the Fundamental Role of π/π-, σ/σ and π/σ Dispersion Interaction in Shaping Carbon-based Materials."
Chem. Eur. J., 20, 4931, 2014 + cover Abstr.

B. Pinter, L. Broeckaert, J. Turek, A. Ruzicka, F. De Proft
Dimers of N-Heterocyclic Carbene copper, Silver, and Gold Halides: Probing Metallophilic Interactions through Electron Density Based Concepts. 
 Chem. Eur. J., 20, pp.734 - 744, 2014 Abstr.

S. Bogatko, P. Geerlings
“Pressure induced speciation changes in the aqueous AL3+ system.
PCCP, 16, 21383, 2014 Abstr.

F. De Proft, P. W. Ayers, P. Geerlings,
"The Conceptual Density Functional Theory Perspective of Bonding."
The Chemical Bond Fundamental Aspects of Chemical Bonding, Editors: G. Frenking and S. Shaik , Wiley, New York, Chapter 7, 233-265, 2014. ISBN: 978-3-527-33314-1 Abstr.

P. Geerlings, S. Fias, Z. Boisdenghien, F. De Proft,
“Conceptual DFT: Chemistry from the Linear Response Function.”
Invited Contribution, Chem. Soc. Rev.,  43, 4989, 2014 + Back Cover Abstr.

Z. Boisdenghien, S. Fias, C. Van Alsenoy, F. De Proft, P. Geerlings,
“Evaluating and Interpreting the Chemical relevance of the Linear Response Function for Atoms II: Open Shell.”
PCCP, 16, 14614, 2014 Abstr.

M. Alonso, P. Geerlings, F. De Proft,
“Exploring the structure – aromaticity relationships in Hückel and Möbius N-fused pentaphyrins using DFT.”
PCCP,  16, 14396, 2014 + inside back cover Abstr.

B. Hajgato,, S. Güryel, Y. Dauphin, J.M. Blairon, G. Van Lier, H.E. Miltner, F. De Proft, P. Geerlings, 
“The solvation of Graphene Sheets vs Dimerization: a theoretical study.”
Indian. J. Chem., 53A, 1054, 2014. Invited contribution to the special issue on 'Chemical Reactivity: Theory', P.K. Chattaraj Guest Editor. Abstr.

M. Alonso, T. Woller, F. Martín-Martinez, J. Contreras-Garcia, P. Geerlings, F. De Proft,
"Understanding the Fundamental Role of π/π-, σ/σ and π/σ Dispersion Interaction in Shaping Carbon-based Materials."
Chem. Eur. J., 20, 4845, 2014 Cover Profile

F. De Proft, P. Geerlings,
“Topics in Heterocyclic chemistry, Volume 36: Structure, bonding and reactivity of heterocyclic compounds.” F. De Proft, P. Geerlings Editors, Springer, 2014, ISBN: 978-3-642-45148-5.

N. Van den Brande, G. Van Lier, F. Da Pieve, G. Van Assche, B. Van Mele, F. De Proft, P. Geerlings,
"A Time Dependent DFT Study of the Efficiency of Polymers for Organic Photovoltaics at the Interface with PCBM."
RSC Adv.,4, 52658, 2014. Abstr.

P. Svec, , Z. Padelková, M. Alonso, F. De Proft, A. Ruzicka
“Comparison of Reactivity of C,N-chelated and Lappert’s Stannylenes with Trimethylsilylazide."
Can. J. Chem. , 92, 434, 2014 Abstr.

J. Oláh, L. van Bergen, F. De Proft, G. Roos
“How does the protein environment optimize the thermodynamics of thiol sulfenylation? Insights from model systems to QM/MM calculations on human 2-Cys peroxiredocin.
J. Biom. Struct. Dynamics, 32, 1-13, 2014 Abstr.

S. G. Gouin, G. Roos and J. Bouckaert
“Discovery and application of FimH antagonists.”
Topics in Med. Chem.,12, 123, 2014 Abstr.

M. Novak, L. Dostal, M. Alonso, F. De Proft, A. Ruzicka, A. Lycka, R. Jambor,
“Hydrosilitlation Induced by N à Si Intramolecular Coordination: Spontaneous Transformation of Organosilanes into 1-Azao-SiloleType Molecules in the Absence of a Catalyst”
Chem.Eur.J., 20, 2542, 2014 Abstr.

P. Shestakova, G. Absillis, F.J. Martin-Martinez, F. De Proft, R. Willem, T.N. Parac-Vogt,
“Integrating P-31 DOSY NMR Spectroscopy and Molecular Mechanics as a Powerful Tool for Unraveling the Chemical Structures of Polyoxomolybdate- Based Amphiphilic Nanohybrids in Aqueous Solution”
Chem.Eur.J., 20, 5258, 2014 Abstr.

F. De Proft, L. Broeckaert, J.Turek, A. Ruzicka, R. Willem,
“Reactivity of low-oxidation state tin compounds: an overview of the benefits of combining DFT Theory and experimental NMR spectroscopy”
Can.J.Chem., 92, 447, 2014 Abstr.

B. Schurgers, B. Brigou, Z. Urbanczyk-Lipkowska, D. Tourwé, S. Ballet, F. De Proft, G. van Lommen, G. Verniest,
“Synthesis of Fused 3-Aminoazepinones via Trapping of a new Class of Cyclic Seven-Membered Allenamides with Furan”
Org. Lett., 16, 3712 (2014) Abstr.

L. A.H. van Bergen, G. Roos and F. De Proft,
"From Thiol to Sulfonic Acid: Modelling the Oxidation Pathway of Protein Thiols by Hydrogen Peroxide."
J. Phys. Chem. A, 118, 6078, 2014 Abstr.

N. Nagels, Y. Geboes, B. Pinter, F. De Proft and W. A. Herrebout
"Tuning the Halogen/Hydrogen Bond Competition: A Spectoscopic and Conceptual DFT Study of Some Model Complexes Involving CHF2I."
Chem. Eur. J., 20, 8433, 2014 Abstr.

S. Marino, G.Roos, V.Gladyshev,
“Computational Redox Biology, methods and applications, in Oxidative Stress and Redox regulations"
V.Jakob, D.Reichmann Editors, Springer, Dordrecht 2013
Chapter 7. (ISBN 978-94-007-5786)

K. Searles, B.Pinter, C-H.Chen, D.J. Mindiola,
“A Tantalum Methylidene Complex supported by a robust and sterically encumbering Aryloxide Ligand”
Organometallics, 33, 4192, (2014)

J. Turek, I. Panov, M. Semler, P. Štěpnička, F. De Proft, Z. Padělková, and A. Růžička
"Palladium(II) Complexes of 1,2,4-Triazole-Based N-Heterocyclic Carbenes: Synthesis, Structure, and Catalytic Activity."
Organometallics, 33, 3108, 2014 Abstr.

S. Fias, Z. Boisdenghien, F. De Proft, P. Geerlings,
"The Spin Polarised Linear Response from Density Functional Theory: Theory and Application to Atoms"
J.Chem.Phys., 141, 184107, 2014 Abstr.

2013

S. Güryel, B. Hajgato, Y. Dauphin, J-M Blairon, H. Miltner, F. De Proft, P. Geerlings, G. Van Lier,
"Effect of Structural Defects and Chemical Functionalisation on the Intrinsic Mechanical Properties of Grahene."
PCCP, 15, 659, 2013 Abstr.

B. Pinter, N. Nagels, W. A. Herrebout and F. De Proft,
"Halogen Bonding from a Hard and Soft Acids and Bases Perspective: Investigation using density Funcitonal Theory Reactivity Indices."
Chem, Eur. J., 19, 519, 2013 Abstr.

G. Roos, N. Foloppe, J. Messens,
"Understanding the pKa of Redox Cysteines: The Key Role of Hydrogen Bonding."
Antioxid. & Redox sign, 18, 94, 2013 Abstr.

S. Marino, G. Roos, V. Gladyshev,
"Computational redox biology: methods and applications.",
Oxidative Stress and Redox Regulation, U. Jacob and D. Reichmann Editors, 2013. (invited book chapter), p187-211, 2013 Abstr. ISBN 978-94-007-5786-8

J. Vrána, R. Jambor, A. Ruzicka, A. Lycka, F. De Proft, L. Dostal,
"N-> As intramolecularly coordinated organoarsenic5III) chalcogenides: Isolation of terminal As-S and As-Se bonds."
J. Organomet. Chem., 723, 10, 2013 Abstr.

J.J. Serrano Perez, F. De Vleeschouwer, F. De Proft, D. Menive-Tapia, M.J.Bearpark, M. A. Robb,
"How the Conical Intersection Seam Controls Regioselectivity in the Photocycloaddition of Ethylene and Benzene."
JOC, 78, 1874, 2013 Abstr.

Z. Boisdenghien, C. Van Alsenoy, F. De Proft, P. Geerlings,
"Evaluating and Interpreting the Chemical Relevance of the Linear Response Kernel for Atoms."
J.Chem. Theor. Comp., 9, 1007, 2013 Abstr.

S. Fias, P. Geerlings, P.W.Ayers, F. De Proft,
"s, p Aromaticity and anti-aromaticity as retrieved by the linear responde kernel."
PCCP, 15, 2882, 2013 Abstr.

G. Roos, F. De Proft, P. Geerlings,
"Electron capture by the Thiyl radical and disulfide bond: ligand effects on the reduction potential."
Chem.Eur.J., 19, 5050, 2013 Abstr.

S. Güryel, B. Hajgató, Y. Dauphin, J-M Blairon, H. Miltner, F. De Proft, P. Geerlings, G. Van Lier,
"Effect of Structural Defects and Chemical Functionalisation on the Intrinsic Mechanical Properties of Grahene."
PCCP, 15, 659, 2013 Abstr

M. Alonso, P. Geerlings, F. De Proft,
"Topology Switching in [32]Heptaphyrins controlled by Solvent, Protonation and meso-Substituents."
Chem. Eur. J., 19, 1617, 2013 Abstr.

B. Hajgató, S. Güryel, Y. Dauphin, J-M Blairon, H.E. Miltner,G. Van Lier, F. De Proft, P. Geerlings,
"Out-of-plane shear and out-of plane Yang's modulus of double layer graphene."
Chem. Phys. Lett., 564, 37, 2013 Abstr.

B. Mairychová, T. Svoboda, P.Štepnicka, A. Ružicka, R. W. A. Havenith, M. Alonso, F. De Proft, R. Jambor, and L. Dostál
" Synthesis and Structural Characterization of Heteroboroxines with MB 2 O 3 Core (M = Sb, Bi, Sn) "
Inorg. Chem., 2013, 52, 1424, 2013 Abstr.

L. Broeckaert, J. Turek, R Olejnik, A. Ruzicka, M. Biesemans, P. Geerlings, R. Willem, F. De Proft,
"Combined NMR and DFT study of the complexation behaviour of Lappert's Sn(II) amide."
Organometallics, 32, 2121, 2013 Abstr.

B. Pinter, G. Skara, B. Hajgató, P. Geerlings, F. De Proft,
"Revealing the origins of electrophilic reactivity and regioselectivity of linear acenes using interation energy decomposition potenitials."
Eur. J. Org. Chem., 2994, 2013 Abstr.

F. J. Martin-Martinez, S. Fias, G. Van Lier, F. De Proft, P. Geerlings,
"Tuning aromaticity patterns and electronic properties of armchair graphene nanoribbons with chemical edge functionalisation."
PCCP, 15, 12637, 2013 Abstr.

M. Alonso, P. Geerlings, F. De Proft,
"Conformational Control in [22] and [24] pentaphyrins(1.1.1.1.1) by meso-Substituents and their N-fusion reaction."
J. Org. Chem., 78, 4419, 2013 Abstr.

S. Fias, Z. Boisdenghien, T. Stuyver, M. Audiffred, G. Merino, P. Geerlings, F. De Proft,
"Analysis of aromaticity in planar metal systems using the linear response kernel."
J.Phys.Chem.A, 117, 3556, 2013 Abstr.

F. De Vleeschouwer, A. Chankisjijev, W. Yang, P. Geerlings, F. De Proft,
"Pushing the boundaries of Intrinsically Stable Radicals: Inverse design using the Thiadiazinyl Radical as a Template."
J. Org. Chem., 78, 3151, 2013 Abstr.

M.S. Deleuze, M. Huzak, B. Hajgató,
“Half-metallicity of graphene nanoribbons and related systems: a new quantum mechanical El Dorado for nanotechnologies … or a hype for materials scientists?”
J. Mol. Model, 19, 2699, 2013 Abstr. Abstr.

S. Brument, A. Sivignon, T. I. Dumych, N. Moreau, G. Roos, Y. Guérardel, T. Chalopin, D. Deniaud, R. O. Bilyy, A. Darfeuille-Michaud, J. Bouckaert and S. G. Gouin,
"Thaizolylaminomannosides As Potent Antiadhesives of Type 1 Piliated Escherichia Coli Isolated from Crohn’s Disease Patients.”
J. Med. Chem., 56, 5309-5406, 2013 Abstr.

V. Shapovalov, T. Fievez and A. T. Bell,
“A Theoretical Study of Methanol Oxidation Catalyzed by Isolated Vanadia Clusters Supported on the (101) Surface of Anatase.”
J. Phys. Chem.C, 116, 18728-18735, 2012 Abstr.

B. Pinter, D. Urankar, A. Pevec, F. De Proft, and J. Kosmrlj,
“Platinum-Mediated Dinitrogen Liberation from 2‑Picolyl Azide through a Putative Pt=N Double Bond Containing Intermediate.”
Inorg. Chem. 52,4528, (2013) Abstr.

S. A. Botgatko,
“Ion solvation structure and dynamical information via deviations from the solvent-berg diffusion model.”
CPL, 565, 148, 2013 Abstr.

S. Bogatko, E. Cauët, P. Geerlings,
" Improved DFT-Based Interpretation of ESI-MS of Aqueous Metal Cations "
J.Am.Soc.Mass Spectrom., 24, 926, 2013 Abstr.

S. Bogatko, E. Cauët, P. Geerlings,
"Rydberg electron capture by neutral Al hydrolysis products."
PCCP, 15, 15309, 2013 Abstr.

G. Roos, A. Wellens, M. Touaibia, P. Geerlings, R. Roy, L. Wyns, J. Bouckaert,
"Validation of reactivity descriptors to assess the aromatic stacking within the tyrosine gate of FimH."
Med.Chem.Lett., 4, 1085, 2013 Abstr.

S. Fias, P. Geerlings, F. De Proft,
“Ring currents and their origin in the modified all-metal aromatics, al andGa."
Comp. and Theor. Chem., 1022, 108, 2013 Abstr.

S. Brument, A. Sivignon, T. I. Dumych, N. Moreau, G. Roos, Y. Guérardel, T. Chalopin, D. Deniaud, R. O. Bilyy, A. Darfeuille-Michaud, J. Bouckaert and S. G. Gouin,
"Thiazolylaminomannosides As Potent Antiadhesives of Type 1 Piliated Escherichia coli Isolated from Crohn's Disease Patients."
J.Med. Chem., 56, 5395- 5406, 2013, Abstr.

S. Bogatko, Ph. Claeys, F. De Proft, P. Geerlings,
"Li+ Speciation and the use of 7Li/6Li isotope ratios for ancient climate monitoring."
Chem. Geology, 357, 1, 2013 Abstr.

L. Broeckaert, G. Frenking, P. Geerlings, F. De Proft,
“Reactivity of dicoordinated Stannylones (Sn(O))vs. Stannylenes (Sn(II)): Investigation using DFT based Reactivity Indices.”
Chem. Phys. Chem.,14, 3233, 2013 Abstr.

E. Cauët, S. Bogatko, J. Liévin, F. De Proft, P. Geerlings,
“Electron attachment-induced DNA Damage: Instantaneous Strand Breaks.”
J.Phys.Chem B,117, 9669, 2013 Abstr.

B. Pinter, V. Van Speybroeck, M. Waroquier, P. Geerlings, F. De Proft,
“Trans Effect and Trans Influence: importance of metal mediated ligand-ligand repulsion.”
PCCP, 15, 17354, 2013 Abstr.

 R. Balawender, M.A.Welearegay, M. Lesiuk, F. De Proft, P. Geerlings,
"Exploring chemical space with the alchemical derivatives."
J. Chem.Theory Comp., 9, 5327, 2013 Abstr. 

F. Martin-Martinez, S. Fias, B. Hajgato, G. Van Lier, F. De Proft, P. Geerlings,
"Inducing Aromaticity Patterns and Tuning the Electronic Transport via Zigzag Graphene Nanoribbons via Edge Design."
J.Phys. Chem.C, 117, 49, 26371, 2013 Abstr.

H. Goossens, S. CATAK , M. GLASSNER,V. R. de la Rosa, B. D. MONNERY, F. DE PROFT, V. VAN SPEYBROECK, R. HOOGENBOOM  
"Cationic Ring-Opening Polymerization of 2-Propyl-2-oxazolines: Understanding Structural Effects on Polymerization Behavior Based on Molecular Modeling". 
Macro Letters, vol.2, pp.651 - 654, 2013 Abstr.


B. Champagne, M.S.Deleuze, F. De  Proft, T. Leyssens
“Theoretical chemistry in Belgium”
Theor. Chem. Acc., 132,1372, 2013 Abstr.

S. Knippenberg, B. Hajgato
"The cage fragmentation of double ionized norbornane: A Born-Oppenheimer molecular dynamics study" 
 Chem.Phys.Lett., vol.584, pp.24 - 29, 2013 Abstr.

 

2012

J.V. Correa, P. Jaque, P. Geerlings, A.Toro-Labbe,
"The Electronic Activity in Chelotropic and Cycloaddition Reactions."
IJQC, 112, 2142, 2012 Abstr.

A. Borgoo, M. Godefroid, P. Geerlings
"Atomic denisty functions: atomic physics calculations analyzed with methods from quantum chemistry."
in Progress in Theoretical Chemistry and Physics, J. Maruani and S. Wilson Editors, Volume 22, part 4,p. 139-171, Springer-Verlag, 2012. Abstr.

L. Billiet, P. Geerlings, J. Messens, G. Roos,
"The thermodynamics of thiol sulfenylation."
Free Rad. Biol. Med., 52, 1473, 2012 Abstr.

P. Geerlings, P.W. Ayers, A. Toro Labbé, P.K. Chattaraj, F. De Proft,
"The Woodward Hoffmann rules regained by Conceptual Density Functional Theory".
Invited contribution to Acc. Chem. Res., 55, 683, 2012 Abstr.

N. Sablon, F. De Proft, M. Sola, and P. Geerlings,
"The Linear Response Kernel of Conceptual DFT as a Measure of Aromaticity"
PCCP, 14, 3960, 2012 Abstr.

A. Krishtal, D. Geldof, K. Vanommeslaeghe, C. Van Alsenoy, P. Geerlings,
"Evaluating London Dispersion Interactions in DFT : a non-local anisotropic Buckingham-Hirshfeld model"
J. of Chem. Theor. Comp., 8, 125, 2012 Abstr.

T. Verstraelen, E. Pauwels, F. De Proft, V. Van Speybroeck, P. Geerlings, M. Waroquier,
"Assessment of atomic charge models for gas-phase computations on polypeptides."
J. of Chem. Theor. Comp.,8, 661, 2012 Abstr.

L. Broeckaert, F. De Proft, A. Ruzicka, R. Willem, P. Geerlings,
"Can Aromatic p -clouds Complex Divalent Germanium and Tin Compounds ? A DFT Study".
Oganomet. 30, 1605, 2012 Abstr.

F. Martin-Martinez, S. Fias, G. Van Lier, F; De Proft, P. Geerlings,
"Electronic structure and aromaticity of graphene nanoribbons."
Chem. Eur. J., 18, 6183, 2012 Abstr.

W. Yang, A.J.Cohen, F. De Proft, P. Geerlings,
"Analytic evaluation of fukui functions and real-space linear response function."
J. Chem. Phys., 136, 144110, 2012 Abstr.

M. Alonso, P. Geerlings, F. De Proft,
"Viability of Möbius topologies in [26] and [28] hexaphyrins."
Chem,Eur. J., 18, 10916, 2012 Abstr.

S. Bogatko, P. Geerlings,
" Factors Influencing Al3+-Dimer Speciation and Stability from Density Functional Theory Calculations."
PCCP, 14, 8058, 2012 Abstr.

T. Chlupatý, Z. Padelková, F. De Proft, R. Willem and A. Ruzicka,
"Addition of Lappert's Stannylenes to Carbodiimides, Providing a New Class of Tin(II) Guanidinates".
Organometallics 31, 2203 (2012). Abstr.

L. Broeckaert, P. Geerlings, A. Ruzicka, R. Willem and F. De Proft,
"Can Aromatic p-clouds Complex Divalent Germanium and Tin Compounds? A DFT Study".
Organometallics 31, 1605 (2012). Abstr.

T. Svoboda, R. Jambor, A. Ruzicka, R. Jirasko, A. Lycka, F. De Proft and L. Dostal,
"Reactivity of NCN-Chelated (NCN = C6H3-2,6-(CH2NMe2)(2)) Antimony(III) and Bismuth(III) Oxides toward Oxides of Arsenic".
Organometallics 31, 1725 (2012). Abstr.

B. Pinter, T. Fievez, F. M. Bickelhaupt, P. Geerlings, F. De Proft,
"On the Origin of the Steric Effects."
PCCP, 14, 9846, 2012 Abstr.

Balázs Hajgató , Filippo Morini and Michael S. Deleuze,
"Electron momentum spectroscopy of metal carbonyls: a reinvestigation of the role of nuclear dynamics."
Theor. Chem. Acc. 131, 1245, 2012 Abstr.

F. De Vleeschouwer, P. Geerlings, F. De Proft,
"Radical electrophilicities in solvent."
Theor. Chem. Acc. 131, 1244, 2012 Abstr.

M. S. Deleuze, M. Huzak, B. Hajgató,
"Half-metallicity of graphene nanoribbons and related systems: a new quantum mechanical El Dorado for nanotechnologies... or a hype for materials scientists?."
J. Mol. Mod., 18, xxx, 2012 Abstr.

S. Knippenberg, B. Hajgató,
"The band 12 issue of norbornane: A study of higher shake-up states."
Spectrochim.Acta, A, 88, 102-110, 2012 Abstr.

R.W. Haveninth, F. De Proft, L.W.Jenneskens, P.W. Fowler,
"Relativistic ring currents in metallo benzenes: an analysis in terms of contributions of localized orbitals."
PCCP, 14, 9897, 2012 Abstr.

P. Šimon , R. Jambor , A. Ružicka , A. Lycka , F. De Proft and L. Dostál
"Monomeric organoantimony( III ) sulphide and selenide with terminal Sb–E bond (E = S, Se). Synthesis, structure and theoretical consideration."
Dalt. Trans., 41, 5140, 2012 Abstr.

F. Tielens, M. M. Islam, G. Skara, F. De Proft, T. Shishido,
"Chromium sites in zeolite framework: Chromyl or chromium hydroxyl groups?"
Micro. Mesop. Mat., 159, 66, 2012 Abstr.

N. Van den Brande, F. Demir, P. Geerlings, B. Van Mele, G. Van Lier, G. Van Assche,
"Looking at bulk-heterojunction organic photovoltaics from two viewpoints: morphology development and charge transfer."
Organic Phtonics V, B.P. Rand, C. Adachi , V. van Elsbergen, Editors, Proceeding of SPIE, 8435, 84352E 57 pages) Abstr.

E. Okuma, J.T. Muya, L. Broeckaert, G. Maes, P. Geerlings
"Theoretical Study of the Regioselctivity of the Interaction of 3-Methyl-4-Pyrimidone and 1-Methyl-2-Pyrimidone with Lewis Acids."
J. Phys. Chem. A, 116, 8608, 2012 Abstr.

R.A. Schoonheydt, P. Geerlings, E. Pidko, R. van Santen
"The Framework Basicity of Zeolites."
J. Materials Chem. , 18, 18705, 2012 Abstr.

K. Kersemans, N. Sablon, P. Geerlings, J. Mertens,
"Establishment of a Kinetic Model for the Intramolecular Catalyzed Hydrolysis of [18 F]- Benzylfluoride Containing Amino Acid Analoques by Linking Experimental and DFT Studies."
Intern. J. Chem. Kin., 44, 705, 2012 Abstr.

K. Van Laer, L. Buts, N. Foloppe, D. Vertommen, K. Van Belle, K. Wahni, G. Roos, L. Nilsson, L. Mateos, M. Rawat, N. Van Nuland, J.Messens,
"Mycoredoxin-1 is one of the missing links in the oxidative stress defense mechanism of Mycobacteria."
Mol. Microbiol., 86, 787, 2012 Abstr.

M. Huzak, B. Hajgató, M.S. Deleuze,
"Benchmark theoretical study of the ionization energies, electron affinities and singlet-triplet energy gaps of azulene, phenanthrene, pyrene, chrysene and perylene."
Chem. Phys., 406, 55-64, 2012 Abstr.

B. Hajgató, M.S. Deleuze,
"Quenching of magnetism in hexagonal graphene nanoflakes by non-local electron correlation."
Chem.Phys. Lett., 553, 6-10, 2012 Abstr.

B. Hajgato, S. Guryel, Y. Dauphin, J. Blairon, H. Miltner, G. Van Lier, F. De Proft, P. Geerlings,
"Theoretical Investigation of the Intrinsic Mechanical Properties of Single-and Double-Layer Graphene."
J. Phys. Chem. C, 116, 22608, 2012 Abstr.

F. De Vleeschouwer, W. Yang, D. N. Beratan, P. Geerlings and F. De Proft,
"Inverse design of molecules with optimal reactivity properties: acidity of 2-naphtol derivatives."
PCCP, 14, 16002, 2012 Abstr.

V. Shapovalov, T. Fievez, A. T. Bell,
" A Theoretical Study of Methanol Oxidation Catalyzed by Isolated Vanadia Clusters Supported on the (101) Surface of Anatase."
J. Phys. Chem. C,116, 35, 18728, 2012 Abstr.

2011

A. Borgoo, P. Geerlings
Invited Contribution - Perspective "Information Carriers and Information Theory in Quantum Chemistry."
PCCP, 13, 911, 2011 Abstr.

K. Hemelsoet, F. De Vleeschouwer, V. Van Speybroeck, F. De Proft, P. Geerlings and M. Waroquier
"Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics."
ChemPhysChem, 12, 1100, 2011 Abstr.

A. Krishtal, K.Vannomeslaeghe, D. Geldof, C. Van Alsenoy, P. Geerlings
"The importance of anisotropy in the evaluation of dispersion interactions."
Phys. Rev. A, 83,024501, 2011 Abstr.

K.Kersemans, J.Mertens, F.De Proft, P.Geerlings
"Mechanistic approach of the difference in hydrolysis rate between the 2- and 4-isomers of no-carrier added [18F] fluoromethyl-L-phenylalanine."
J. of Labelled Compounds and Radiopharmaceuticals, 54, 220, 2011 Abstr.

T. Fievez, B. Pinter, P. Geerlings, F. M. Bickelhaupt and F. De Proft
"Regioselectivity in Electrophilic Aromatic Substitution: Insights from Interaction Energy Decomposition Potentials."
Europ. J. Org. Chem, 2958, 2011 Abstr.

S. Bogatko, E. Cauët, P. Geerlings,
"The Influence of F(-) Coordination on Al(3+) Hydrolysis Reactions from Density Functional Theory Caculations."
J. Phys. Chem. C, 115, 6910, 2011 Abstr.

N. Van den Brande, C. Koning, P. Geerlings, G. Van Lier, G. Van Assche, B. Van Mele
"Partially miscible polystyrene/ polymethylphenylsiloxane blends for nanocomposites."
J. Thermal Analysis and Calometry, 105, 775, 2011 Abstr.

K.Kersemans, J.Mertens, F.De Proft, P.Geerlings
"Mechanistic approach of the difference in non-enzymatic hydrolysis rate between the L and D enantiomers of no-carrier added 2-[18F] fluoromethyl-phenylalanine."
J. of Labelled Compounds and Radiopharmaceuticals, 54, 80, 2011Abstr.

C. Cardenas, P.W. Ayers, F. De Proft, D. Tozer, P. Geerlings
"Should Negative Electron Affinities Be Used For Evaluating the Chemical Hardness?"
PCCP, 13, 2285, 2011 Abstr.

M. Bouska, L. Dostal, F. De Proft, A. Ruzicka, A. Lycka, R. Jambor
"Intramolecularly Coordinated Tin (II) Selenide and Triseleneoxostannonic Acid Anhydride."
Chem. Eur. J., 17, 455, 2011 Abstr.

A. Vlandas, C.P.Ewels, G. Van Lier
"Controlling fullerene addition sequences, regioselectivity and magic numbers via metal encapsulation."
Chem. Comm., 7051, 2011 Abstr.

T. Gál, P. Geerlings, F. De Proft, M. Torrent-Sucarrat,
"A new approach to local hardness."
PCCP, 13,15003, 2011 Abstr.

J.T. Muya, F. De Proft, P. Geerlings, M. Nguyen, A. Ceulemans,
"Theoretical study on the regioselectivity of the B80 buckyball in electrophylic and nucleophylic reactions using DFT-based reactivity indices."
J.Phys.Chem.A, 115, 9069, 2011 Abstr.

T. Fievez, F. De Proft, P. Geerlings, B.M. Weckhuysen, R. W.A. Havenith
"Conceptual Chemistry Approach towards the Support Effect in Supported Vanadium Oxides: Valence Bond Calculations on the Ionicity of Vanadium Catalysts."
Cat. Today, 170, 3, 2011 Abstr.

A. Kolocouris, N. Zervos, F. De Proft, A. Koch
"Improper hydrogen bonded cyclohexane C–Hax ···Yax contacts: Theoretical predictions and experimental evidence from 1 H NMR spectroscopy of suitable axial cyclohexane models."
JOC, 76, 4432, 2011 Abstr.

G. Roos, J. Messens
"Protein sulfenic acid formation: From celluar damage to redox regulation."
Free Radical Biol. Med. , 51, 314, 2011 Abstr.

R. Seidel, S. Thürmer, J. Moens, P. Geerlings, J. Blumberger, B. Winter
"Valence Photoemission Spectra of Aqueous Fe(2+/3+) and [Fe(CN)6](4-/3-) and Their Interpretation by DFT Calculations."
J. Phys.Chem. B, 115, 11671, 2011 + cover Abstr.

D. Geldof, A. Krishtal, P. Geerings, C. Van Alsenoy
"Partitioning of Higher Multipole Polarizabilities: Numerical Evaluation of Transferability."
J. Phys. Chem. A, 115, 13096, 2011 Abstr.

A. Borgoo, P. Geerllings, K.D. Sen
"Defining statistical relative complexity measure: Application to diversity in atoms."
Phys. Lett. A,375, 3829, 2011 Abstr.

A. Vlandas, C.P. Ewels, G. Van Lier,
" Controlling fullerene addition sequences, regioselectivity and magic numbers via metal encapsulation. "
Cover article in Chem. Commun., 47(25), 7051-7053 (2011). Abstr.

S. Bogatko, P. Geerlings
"The Emerging Role of Quantum Chemistry in Environmental Science."
in "Progress on heavy metale in the Environment" B. Markert Editor (Book series: Progress in Environmental Science, Technology and Management. J. Nriagu series Editor) Maralte.

H. Goossens, K. Vervisch, S. Catak, S. Stankovic, M. D'Hoogeh, F. De Proft, P. Geerlings, N. De Kimpe, M. Waroquier, and V. Van Speybroeck
"Reactivity of Activated versus Non-activated 2-(Bromomethyl) aziridines with respect to Sodium Methoxide: a Combined Computational and Experimental Study."
J. Org. Chem., 76, 8698, 2011 Abstr.

T. Fievez, P. Geerlings, B. M. Weckhuysen, and F. De Proft
"Using DFT in search for support-effects during methanol oxidation on supported molybdenum oxides."
Chem.Phys.Chem., 12, 3281, 2011 Abstr.

B. Pinter, A. Demšar , D. Urankar, F. De proft, J. Košmrlj,
"Conformational fluxionality in a palladium(II) complex of flexible click chelator 4-phenyl-1-(2-picolyl)-1,2,3,-triazole: A dynamic NMR and DFT study."
Polyhedron, 30, 2368, 2011 Abstr.

H. Vankátová, L. Broeckaert, F. De Proft, R. Olejník, J. Turek, Z. Padelková , and A. Ružicka,
"Tetrylenes Chelated by Hybrid Amido–Amino Ligand: Derivatives of 2-[( N , N -Dimethylamino)methyl]aniline."
Inorg. Chem., 50, 9454, 2011 Abstr

L. Dostál, R. Jambor, A. Ružicka, R. Jirásko, J.Holecek and F.De Proft,
"OCO and NCO chelated derivatives of heavier group 15 elements. Study on possibility of cyclization reaction via intramolecular ether bond cleavage."
Dalton Transactions, 40, 8922, 2011 Abstr.

J. Knoester, F. De Proft in Procedia Chemistry, 22nd Solvay Conference on Chemistry, G.R. Fleming, G.D. Scholes and A. De Wit, Editors; Discussions on Session 2A: Quantum Effects in Chemistry, pp. 92-98 and Discussions on Session 2A: Quantum Effects in Chemistry, pp. 118-121 (2011).

2010

A. Borgoo, O. Scharf, G. Gaigalas, M. Godefroid,
"Multiconfiguraton Electron Density Function by the ATSP2K-package"
Comp. Phys. Comm., 181 , 426 (2010). Abstr.

G. Roos, P. Geerlings, J. Messens,
"The conserved active site tryptophan of thioredoxine has no effect on its redox properties ".
Protein Science, 19, 190, 2010 Abstr.

S. Janssens, P. Bultinck, A. Borgoo, C. Van Alsenoy, P. Geerlings
"Alternative Kullback-Leibler Information Entropy for Enantiomers".
J.Phys.ChemA, 114, 640, 2010 Abstr.

F. De Vleeschouwer, F. De Proft, P.Geerlings
"Conceptual Density Functional Theory based Intrinsic Radical Stabilities: Application to
Substituted Silylenes and p-benzynes". Invited contribution to the special issue "Concepts in DFT"
Theochem, 943, 94, 2010 Abstr.

M. Torrent-Sucarrat, F. De Proft, P.W. Ayers, P. Geerlings,
"On the Applicability of Local Softness and Hardness".
PCCP, 12, 1072, 2010 Abstr.

N. Sablon, R. Mastalerz, F. De Proft, P. Geerlings and M.Reiher
"Relativistic Effects on the Fukui Function"
Theor.Chem.Acc., 127,3, 195, 2010 Abstr.

T. Gal, P. Geerlings,
"On the Derivative of the Lieb Definition for the Energy Functional in Spin-Polarized Density Functional Theory with Respect to the Spin Number".
Phys.Rev.A, 81,032512, 2010 Abstr.

S. Osuna, M. Torrent-Sucarrat, P. Geerlings,C.P. Ewels, G. Van Lier, M. Solá
"Reaction Mechanisms for Graphene and Carbon Nanotube Fluorination".
J.Phys.ChemC, 114, 3340, 2010 Abstr.

N.Sablon, F. De Proft, P. Geerlings
The linear response kernel: inductive and resonance effects quantified.
J.Phys.Chem. Lett., 1, 1228, 2010 Abstr

P.Jaque, J. V. Correa, F. De Proft, A. Toro-Labbé, P. Geerlings
"Regaining the Woodward-Hoffmann Rules for Chelotropic Reactions via Conceptual DFT."
Canadian J. of Chem, 88, 858-865, 2010
Invited Contribution to the Special Issue in honour of Prof. R.J. Boyd Abstr.

J. Moens, R. Seidel, P. Geerlings, M. Faubel, B. Winter, J. Blumberger
"Energy levels and redox properties of aqueous Mn(2+/3+) from photoemission spectroscopy and density functional molecular dynamics simulation." + cover
J. Phys. Chem. B, 114, 9173, 2010 Abstr.

F. De Vleeschouwer, P. Jaque, P. Geerlings, A. Toro-Labbé and F. De Proft
"Regioselectivity of Radical Additions to Substituted Alkenes: Insight from Conceptual Density Functional Theory".
J. Org. Chem., 75, 4964, 2010 Abstr.

S. Bogatko, J. Moens, P. Geerlings
"Cooperativity in Al (3+) Hydrolysis Reactions from Density Functional Theory Calculations."
J. Phys. Chem.A, 114, 7791, 2010 Abstr.

T. Gál and P. Geerlings
"Energy surface, chemical potentials, Kohn-Sham energies in spin-polarized density functional theory."
J. Chem.Phys., 133, 144105, 2010 Abstr.

J. Moens, F. De Proft, P. Geerlings
"A density functional theory study on ligand additive effects on redox potentials."
PCCP, 12, 13174, 2010 Abstr.

S. Bogatko, E. Cauet, J. Moens, P.Geerlings
"Equilibrium properties of aqueous metal aqua-/hydroxo species."
Proceedings of the 15th International Conference on Heavy Metals in the Environment, Gdansk, Poland, 19-23 September 2010, p xxx-xxx.

N. Sablon, F. De Proft, P. Geerlings
"The linear Response Kernel of Conceptual DFT as a Measure of Electron Delocalisation."
Chem. Phys. Lett. 498, 192, 2010 Abstr.

P.A. Johnson, L.J. Bartolotti, P.W. Ayers, T. Fievez and P. Geerlings
"Charge density and chemical reactions: a unified view from Conceptual DFT."
Modern Charge-Denisty Analysis, C. Gatti and P. Macchi, Editors, Springer, 2010

A. Borgoo, P. Geerlings, K.D. Sen
"Chemical Information from Information Discrimination and Relative Complexity." in "Statistical Complexity", K.D.Sen Editor, Springer,pp 251-291, 2010 Abstr.

M.J.G. Peach, F. De Proft and D. J. Tozer
"Negative Electron Affinites from DFT: Fluorination of Ethylene."
J. Phys.Chem.Lett, 1, 2826, 2010 Abstr.

N.H. March, T. Gál and I.A. Howard
"Differential equation for the Dirac single-particle first-order denisty matrix in terms of the ground-state electron density."
Phys. Rev. A, 81, 064503, 2010 Abstr.

P. Šimon, F. de Proft, R. Jambor, A. Ružicka, L. Dostál
"Monomeric Organoantimony(I) and Organobismuth(I) Compounds Stabilized by an NCN Chelating Ligand: Syntheses and Structures."
Angew. Chem..Int. Ed., 49, 32, 5468, 2010 Abstr.

N. Sablon, F. De Proft, P.W. Ayers, P. Geerlings
"Computing second-order functional derivatives with respect to the external potential."
J. Chem. Theor. Comput., 6, 3671, 2010 Abstr.

B. Hajgato, F. De Proft, D. Szieberth, D.J. Tozer, M. Deleuze, P. Geerlings
"Bonding in negative ions: the role of d orbitals in the heavy analogues of pyridine and furan radical anions."
PCCP, 13, 1663, 2011 Abstr.

I.A. Howard, N.H. March
"The role of the von Weizsacker kinetic energy gradient term in independent harmonically confined fermions for arbitrary two-dimensional closed-shell occupancy."
J. Phys. A, 43, 195301, 2010 Abstr.

D. Urankar, B. Pinter, A. Pevec, F. De Proft, I. Turel and J. Kosmrlj
"Click-Triazole N2 Coordination to Transition-Metal Ions Is Assisted by a Pendant Pyridine Substituent."
Inorg.Chem., 49, 4820, 2010 Abstr.

X.T. Feng, J. Yu, R.Z. Liu, M. Lei, W.H. Fang, F. De Proft and S. Liu,
"Why Iron? A Spin-Polarized Conceptual Density Functional Theory Study on
Metal-Binding Specificity of Porphyrin"
J. Phys. Chem. A, 114, 6342, 2010 Abstr.

L. G. Bulusheva, Yu. V. Fedoseeva, A. V. Okotrub, E. Flahaut,I. P. Asanov, V. O. Koroteev, A. Yaya,
C. P. Ewels, A. L. Chuvilin, X A. Felten, G. Van Lier, and D. V. Vyalikh
"Stability of Fluorinated Double-Walled Carbon Nanotubes Produced by
Different Fluorination Techniques."
Chem. Mat., 22, 4197, 2010 Abstr.

M. Glerup, V. Krstic, C. Ewels, M. Holzinger, G. Van Lier
"Doping of Carbon Nanotubes."
in Doped Nanotubes and Nanodevices, Volume3, Chapter1, W. Chei, Editor. American Scientific Publihers, 2010

L. Dostal, R. Jambor, A. Ruzicka, R. Jirasko, E. Cernoskova, L. Benes, F. De Proft
"[2+2]Cycloaddition of Carbon Disulfide to NCN-Chelated Organoantimony (III) and Organobismuth(III) Sulfides: Evidence for Terminal Sb-S and Bi-S Bonds in Solution."
Organometallics 29, 4486, 2010 Abstr.

D. H. Ess, S. Liu and F. De Proft
"Density Functional Steric Analysis of Lineaer and Branched Alkanes."
J. Phys. A, 114, 12952-12957, 2010 Abstr.

2009

N. Sablon, F. de Proft, P. Geerlings
"Reformulating the Woodward-Hoffmann Rules in a Conceptual Density Functional Theory Context: the Case of sigmatropic Reactions".
Croatica Chemica Acta, 82, 157, 2009 Abstr.

A. Borgoo, P. Jaque, A. Toro-Labbé, C.Van Alsenoy, P. Geerlings
" Analyzing Kullback Liebler information profiles: an indication of its chemical relevance."
Phys.Chem.Chem.Phys, 11,476, 2009 Abstr.

S. Osuna, M.Torrent-Sucarrat, C.P.Ewels, M.Solá, P. Geerlings, G.Van Lier
"Local Aromaticity of Pristine and Fluorinated Carbon Nanotubes."
J.Nanoscience and Nanotechnology, 9, 6078, 2009 Abstr.

P. Jaque, A. Toro-Labbé, P. Geerlings, F. De Proft
"Theoretical Study of the Regioselectvity of [2+2 ] Photocycloadditions Reactions of Acrolein with Olefins."
J.Phys.Chem.A, 113, 332, 2009 Abstr.

G.Van Lier, C.P.Ewels, M Case-Amat, I. Suarez-Martinez, P.Geerlings
"Comparison between early stage oxygenation behavior of fullerenes and carbon nanotubes."
J.Nanoscience and Nanotechnology, 9, 6113, 2009 Abstr.

J. Moens, P. Jaque, F. De Proft, P. Geerlings,
"A New View On The Spectrochemical and Nephelauxetic Series On The Basis of Spin Polarized Conceptual DFT."
ChemPhysChem, 10, 847, 2009 Abstr.

J.V. Correa, P.Jaque, J.Olah, A.Toro-Labbé, P.Geerlings,
"Nucleophilicity and Electrophilicity of Silylenes from a Molecular Electrostatic Potential and Dual Descriptor Perspectives."
ChemPhysLett, 470, 180, 2009 Abstr.

G.Van Lier, F.De Vleeschouwer, P.De Pril, P.Geerlings,
"Theoretical Prediction of the Solubility of Fluorinated C60."
PCCP, 11, 5175, 2009 Abstr.

M.Glerup, V.Krstic, C.Ewels, M.Holzinger,G.Van Lier,
"Doping of Carbon Nanotubes."
Doped Nanomaterials and Nanodevices, 10, 1, 2009

C.Bittencourt, G.Van Lier, X.Ke, I.Martinez-Suarez, A.Felten, J.Ghijsen, G.Van Tendeloo, C.P.Ewels,
"Spectroscopy and Defect Identification for Fluorinates Carbon Nanotubes."
ChemPhysChem, 10, 920, 2009 Abstr.

A.Borgoo, D.J.Tozer, P.Geerlings, F.De Proft
"Confinement effects on excitation energies and regioselectivity as probed by the Fukui function and the molecular electrostatic potential."
PCCP, 11, 2862, 2009 Abstr.

N. Sablon, F.De Proft, P.Geerlings
"Molecular orbital-average Fukui function for the reactivity description of alkaline earth metal oxide clusters."
J.Chem.Theory.Comp., 5, 1245, 2009 Abstr.

F. De Vleeschouwer, A. Toro-Labbé, S. Gutierrez-Oliva, V. Van Speybroeck, M. Waroquier, P. Geerlings, F. De Proft,
"Reversibility from DFT based Reactivity Indices: Intramolecular Side Reactions in the Polymerization of Poly(vinyl chloride)."
J.Phys.Chem, A 113, 7899, 2009 Abstr.

A. Krishtal, K. Van Ommeslaeghe, A. Olasz, T. Veszpremi, C. Van Alsenoy, P. Geerlings,
"Accurate Interaction Energies at DFT Level by means of Efficient Dispersion Correction".
J. Chem. Phys., 130 , 174101,2009 Abstr.

F. De Proft, E. Chamorro, P. Perez, M. Duque, F. De Vleeschouwer, P. Geerlings,
"Spin Polarized Reactivity Indices from Density Functional Theory : Theory and Applications".
Invited Contribution to "Chemical Modelling : Applications and Theory", M. Springborg Editor, Specialist Periodical Report, RSC, 6, 63-111, 2009

Z. Gregius, G. Roos, P. Geerlings, B. Nemets,
"Mechanism of Thiol-Supported Arsenate Reduction Mediated by Phosphorolytic-Arsenolytic Enzymes.
II Enzymatic Formation of Arsenylated Products Susceptible for Reduction to Arsenate by Probes".
Toxicological Sciences, 108 , 282, 2009 Abstr.

I. Ugur, N. Tuzun, V. Aviyente, S. Liu, F. De Vleeschouwer, P. Geerlings, S. Liu, P.W. Ayers, F. De Proft,
"Cyclopolymerization reactions of diallyl monomers : Conceptual Density Functional Theory Study of Electronic and Steric Effects".
J. Phys. Chem. A113 , 8704 ,2009 Abstr.

G. Roos, N. Foloppe, K. Van Laer, L. Wyns, L. Nilsson, P. Geerlings, J. Messens
"How thioredoxin dissociates its mixed disulfide".
PLOS Comp.Biol., 5, e1000461, 2009 Abstr.

I.A. Howard, A. Borgoo, P. Geerlings, K.D. Sen,
"Comparative Characterization of two-electron wave functions using Information Theory Measures".
Phys.Lett.A, 373, 3277, 2009 Abstr.

G. Roos, J. Messens, P. Geerlings,
"Enzymatic Catalysis : the emerging role of Conceptual DFT".
J. Phys. Chem. B. , 113, 13465, 2009 (review + cover) Abstr.

C. Morell, V. Labet, A. Grand, P. W. Ayers, F. De Proft, P. Geerlings, H. Chermette
"Characterization of the Chemical Behaviour of the low Excited State through a Local Chemical Potential".
J.Chem. Theory and Comput., 85, 2274, 2009 Abstr.

T. Gal, P.W. Ayers, F. De Proft, P. Geerlings,
"Nonuniqueness of magnetic fields and energy derivatives in spin-polarized density funcional theory".
J.Chem.Phys.,131, 154114, 2009 Abstr.

T. Fievez, B. Weckhuyzen, P. Geerlings, F. De Proft,
"Chemical Reactivity Indices as a Tool for Understanding the Support-Effect in Supported metal Oxide Catalyst ".
J.Phys. Chem.C, 113, 46, 19905, 2009 Abstr

G. Van Lier, G. Van Assche, H.E. Miltner, N. Grossiord, C.E. Koning, P. Geerlings, B. Van Mele,
"Theoretical Analysis of Carbon Nanotube Wetting in Polystyrene Nanocomposites".
PCCP, 11, 11121, 2009 Abstr.

B. Hajgató , D. Szieberth , P. Geerlings , F. De Proft , and M. S. Deleuze
"A benchmark theoretical study of the electronic ground state and of the singlet-triplet
split of benzene and linear acenes"
J.Chem.Phys., 131, 224321, 2009 Abstr.

F. De Proft, D.J. Tozer,
"Computation of Reactivity Indices : Integer Discontinuity and Metastable Anions".
Invited Contribution
to "Chemical Reactivity Theory : a Density Functional View, P.K. Chattaraj Editor, Taylor and Fances, 2009, p. 539-561.

M. Torrent-Sucarrat, S.B. Liu, F. De Proft,
"Steric Effect. Partitioning in Atomic and Functional Group Contributions".
J. Phys. Chem. A, 113 , 3698 (2009). Abstr.

C. De Dobbeleer, J. Pospisil, F. De Vleeschouwer, I. Marko, F. De Proft,
"Unexpected Nucleophilic Behaviour of Free-radicals Generated From a -iodoketones"
Chem. Comm., 2142 (2009). Abstr.

B. Hajgato, M.S. Deleuze, F. Morini,
"Probing Nuclear Dynamics in Momentum Space : a New Interpretation of (e, 2e) Electron Impact Ionization Expriments on Ethanol".
J. Phys. Chem. A, 113 , 7138 (2009). Abstr.

M. Torrent-Sucarrat, J.M. Anglada, J.M. Luis,
"Role of Vibrational Anharmonicity in atmospheric radical Hydrogen-Bonded Complexes".
Phys. Chem. Chem. Phys., 11 , 6377 (2009). Abstr.

L. Dostal, R. Jambor, A. Ruzicka, R. Jirasko, Y. Lochar, L. Benes, F. De Proft,
"Nonconventional Behavior of NCN-Chelated Organotin(III)sulfide and Isolation of Cyclic Organo antimony(II)Bis(pentasulfide)".
Inorg. Chem., 48 , 10495 (2009). Abstr.

Ordóñez, E., Van Belle, K., Roos, G., De Galan, S., Letek, M., Gil, J. A., Wyns, L., Mateos, L. M., and Messens, J.
"Arsenate reductase, mycothiol, and mycoredoxin concert thiol/disulfide exchange."
J. Biol. Chem., 284, 15107, 2009 Abstr.

 

2008

M. Torrent-Sucarat, P. Salvador, P. Geerlings, M. Solà,
"The Hardness Kernel as the Basis for Global and Local Reactivity Indices."
J.Comp.Chem., 28, 1064, 2008

C. Cárdenas, F. De Proft, E. Chamorro, P. Fuentealba, P. Geerlings,
"Theoretical Study of the Surface Reactivity of Alkaline Earth Oxides: Local Density of States Evaluation of the Local Softness."
J. Chem.Phys., 128, 034708, 2008

B. Pinter, F. De Proft, T. Veszpremi, P. Geerlings,
"Photochemical Nucleophilic Aromatic Substitution : a Conceptual DFT Study".
J.Org.Chem.,73, 1243,2008

P. Geerlings, F. De Proft,
"Conceptual DFT : the Chemical Relevance of Higher Order Response Functions".
PCCP,10, 3028, 2008 (Invited Paper) Abstr.

A. Borgoo, D.J. Tozer, P. Geerlings, F. De Proft,
"Influence of Confinement on Atomic and Molecular and Reactivity Indicators in DFT".
PCCP, 10, 1406, 2008

E.A. Pidko, P. Mignon, P. Geerlings, R.A. Schoonheydt, R.A. Van Santen,
A Periodic DFT study of N 2 O 4 Disproportionation on Alkali-Exchanged Zeolites X.
J.Phys.ChemC, 112, 5510, 2008

G. Van Lier, C.P.Ewels, P.Geerlings
Automated determination of chemical functionalisation addition routes based on
magnetic susceptibility and nucleus independent chemical shifts.
Comp.Phys.Com., 179, 165, 2008

M. Mareschal, P. Geerlings,
"Preface" (Special Issue - Proceedings CCP 2007 Brussels).
Comp. Phys. Comm., 179 , XI, 2008

F. De Proft, P.K. Chattaraj, P.W. Ayers, M. Torrent-Sucarrat, M. Elango, V. Subramanian, S. Giri, P. Geerlings,
Initial Hardness Response and Hardness Profiles in the Study of Woodward Hoffmann Rules for Electrocyclization.
J. Chem. Theor. Comp., 4 , 595, 2008

P. Mignon, E.A. Pidko, R.A. Van Santen, P. Geerlings, R.A. Schoonheydt,
Understanding the Reactivity and Basicity of Zeolites. A Periodic DFT Study of the N 2 O 4 Disproportionation
over Alkaline Cation Exchanged Zeolite Y.
Chem. Eur. J., 14 , 5168, 2008

P. Jaque, A. Toro Labbé, P. Politzer, P. Geerlings,
Reaction Force Constant and Projected Force Constant of Vibrational Modes along the Path of an Intramolecular Proton Transfer Reaction.
Chem. Phys. Lett., 456, 135, 2008

J. Moens, P. Jaque, F. De Proft, P. Geerlings,
The Study of Redoxreactions based on Conceptual DFT Principles : EEM and Vertical Quantities.
J. Phys. Chem. A, 112 , 6023, 2008

P.Geerlings,
Conceptual Density Functional Theory: Towards an Alternative Understanding of Non-Covalent Interactions.
"Theory of Chemical Reactivity" P.K.Chattareaj Editor, Taylor and Francis, 395-417, 2008

T. Fievez, N. Sablon, F. De Proft, P. Geerlings,
"Calculation of Fukui Function Without Differentiation to the Number of Electrons. Part III: Local Fukui Function and Dual Descriptor".
J. Chem.Theory Comp., 4, 1065, 2008

M. Torrent - Sucarrat, F. De Proft, P. Geerlings, P.W. Ayers,
"Do the local softness and hardness indicate the softest and hardest regions of a molecule?"
Chem.Eur.J., 14, 8652, 2008

A.Borgoo, P.Geerlings, and K.D.Sen,
"Electron density and Fisher information of Dirac-Fock atoms."
Phys.Lett., 372, 5106, 2008

B. Safi, J. Mertens,K.Kersemans, P. Geerlings
"A critical Quantum Chemical and Experimetnal Study of the potentiality of direct labeling of the CN group with [ 99m Tc(CO) 3 ] +
or [ 186/188 Re(CO) 3 ] + a in CN containing Biomolecules."
Nucl. Med.Biol., 35, 747 , 2008

E.Chamorro, P.Pérez, M.Duque, F.De Proft, P.Geerlings,
"Dual Descriptors within the Framework of Spin-Polarized Density Functional Theory."
J.Chem.Phys., 129, 064117, 2008

I.A. Howard, K.D. Sen, A. Borgoo, P. Geerlings
"Characterization of the Chandrasekhar correlated two-electron wavefunction using Fisher, Shannon and
statistical complexity information measures".
Phys. Lett. A., 372, 6321, 2008

A. Borgoo, F;de Proft, P. Geerlings and D.J. Tozer
"Investigation of the influence of confinement effect on regioselectivity as probed by the Fukui function".
Computation in Modern Science and Engineering, T.E. Somos and G. Maroulis Editors, American Institute of Physics Conference Proceedings, vol x, xxx, 2008

S. Janssens, A. Borgoo, C.Van Alsenoy, P. Geerlings,
"Information Theoretical Study of Chirality: Enantiomers with one and two Asymmetric Centra."
J.Phys.Chem.A, 112, 10560, 2008

F. De Vleeschouwer, V. Van Speybroeck, M. Waroquier, P. Geerlings, F. De Proft
"An Intrinsic Radical Stability Scale from the Perspective of Bond Dissociation Enthalpies: A Companion to Radical electrophilicities."
J.Org.Chem., 73, 9109, 2008

L. Broeckaert, J. Moens, G. Roos, F.De Proft, P. Geerlings
" Intrinsic Nucleofugality Scale within the Framework of Density Functional Reactivity Theory."
J.Phys.Chem.A, 112, 12164, 2008

Y. Sato, M. Ootsubo, G. Yamamoto, G. Van Lier, M. Terrones, S. Hashiguchi, H. Kimura, A. Okubo, K. Motomiya, B. Jeyadevan, T. Hashika, K. Tohji,
"Super-robust, Lightweight, Conducting Carbon Nanotube Blocks Cross-Linked by De-Fluorination"
ACS NANO, 2 , 348 (2008).

M. Capatayud, F. Tielens, F. De Proft,
"Reactivity of Gas-Phase, Crystal and Supported V 2 O 5 Systems Studied Using DFT Based Reactivity Indices".
Chem. Phys. Lett., 456 , 59 (2008).

A.M. Teale, F. De Proft, D.J. Tozer,
"Orbital Energies and Negative electron Affinities from Density Functional Theory : Insight from the Integer Discontinuity".
J. Chem. Phys., 129 , 044110 (2008).

B. Hajgato, M.S. Deleuze, D.J. Tozer, F. De Proft,
"A Benchmark Theoretical Study of the Electron Affinities of Benzene and Linear Acenes".
J. Chem. Phys., 129 , 084308 (2008).

P. Svec, Z. Padelkov, Z. Cernosek, F. De Proft, A. Ruzicka,
"The differences in solid state structure of C,N-chelated n-butyltin(IV)fluorides".
J.Organomet. Chem., 693 , 2937 (2008).

A. Soucini, A.M. Teale, T. Helgaker, F. De Proft, D.J. Tozer,
"Maps of Current Density using Density Functional Methods".
J. Chem. Phys., 129 , 074101 (2008).

I.A. Howard, N.H. March, L.M. Nieto,
"Momentum distribution, x-ray scattering factor, and off-diagonal electron density generated by a bare Coulomb potential in the nonrelativistic limit of a large number of closed shells".
Phys. Rev. A, 77 , 032504, 2008.

C. Amovilli, I.A. Howard, N.H. March,
"Analytical inhomogeneous electron liquid and its density for model spin-compensated two-electron atomic ions with Coulomb confinement : an exact nonrelativistic Hamiltonian".
Phys. Chem. Liq., 46 , 238, 2008.

C. Amovilli, N.H. March, I.A. Howard, A. Nagy,
"Exact Hamiltonian for an analytic correlated ground-state wave function for He-like ions".
Phys. Lett. A, 372 , 4053, 2008.

C.P. Ewels, H.E.l Cheikh, I. Suarez-Martinez, G. Van Lier,
"Oxidation and reactivity of nitrogen- and phosphorus doped heterofullerenes".
PCCP, 10 , 2145 (2008) (+Cover) (Hot article)

L. Dostál, R. Jambor, A. Ru°zˇicˇka, A. Lycˇka, J. Brus, F. De Proft,
"Synthesis and Structure of Organoantimony(III) Compounds Containing Antimony-Selenium and -Tellurium Terminal Bonds."
Organnomet., 27, 6059, 2008 Abstr.

2007

P. Geerlings, F. De Proft, P.W. Ayers,
"Chemical Reactivity and the Shape Function". Invited Contribution to "Theoretical Aspects of Chemical Reactivity", Theoretical and Computational Chemistry, Volume 16, A. Toro Labbé Editor, Elsevier Scientific Publishing Co., 2007, p 1-17.Abstr

M. Torrent-Sucarrat, P. Salvador, P. Geerlings, M. Solà,
"On the Quality of the Hardness Kernel and the Fukui Function to Evaluate the Global Hardness"
J.Comp. Chem., 28, 574, 2007

B. Pinter, F. De Proft, E. Chamorro, V. Van Speybroeck, K. Hemelsoet, M. Waroquier, T. Veszpremi, P. Geerlings,
"Spin Polarized Conceptual DFT Study of the Ring Closure in Radicals".
J. Org. Chem., 72, 348, 2007

P.W. Ayers, F. De Proft, P. Geerlings,
"A Comparison of the Utility of the Shape Function and Electron Density for Predicting Periodic Properties : Atomic Ionization Potentials".
Phys. Rev. A, 75, 012508, 2007

M. Torrent-Sucarrat, P. Geerlings,
"Analogies and Differences Between Two Ways to Evaluate the Global Hardness",
J. Chem. Phys., 125, 244101, 2006

A. Borgoo, M. Godefroid, P. Indelicato, F. De Proft, P. Geerlings,
"A Quantum Similarity Study of Atomic Density Functions : Insights from Information Theory and the Role of Relativistic Effects".
J. Chem. Phys., 126, 044102, 2007

W. Versees, S. Loverix, A. Vandemeulebroucke, J. Barlow, P. Geerlings, J. Steyaert,
"New Catalytic Strategies for Leaving Group Activation in Nucleosidehydrolases".
Acta Cryst., A62, s156, 2006

J. Moens, P. Geerlings, G. Roos
"A Conceptual DFT Approach for the Evaluation and Interpretation of Redox Potentials".
Chem. Eur. J., 13, 8174, 2007

M. Torrent-Sucarrat, P. Geerlings, J.M. Luis,
"Imaginary Vibrational Modes in Polycyclic Aromatic Hydrocarbons : a Challenging test for the Hardness Profile".
Chem. Phys. Chem., 8, 1065, 2007

S. Janssens, C. Van Alsenoy, P. Geerlings,
"Molecular Quantum Similarity and Chirality : Enantiomers with two Asymmetric Centra".
J. Phys. Chem. A, 111, 3143, 2007

P.W. Ayers, C. Morell, F. De Proft, P. Geerlings,
"Understanding the Woodward Hoffmann Rules using Changes in the Electron Density (No Orbitals necessary).
Chem. Eur. J., 13, 8240, 2007. Selected as Very Important Paper

P.W. Ayers, F. De Proft, A. Borgoo, P. Geerlings,
"Computing Fukui Functions without differentiating with respect to electron numbers. Part I. Fundamentals".
J. Chem. Phys., 126, 224107, 2007

N. Sablon, F. De Proft, P.W. Ayers, P. Geerlings,
"Computing Fukui Functions without differentiating with respect to electron number.
Part II. Calculations of Condensed Molecular Fukui Functions"
J. Chem. Phys., 126, 224108, 2007

A. Borgoo, M. Torrent Succarrat, F. De Proft, P. Geerlings,
"A Quantum Similarity Study of Atoms: Constructing a Hardness Based Similarity Index".
J. Chem. Phys., 126, 234104, 2007

J. Moens, G. Roos, P. Jaque, F. De Proft, P. Geerlings,
"Can the Electrophilicity act as a Measure for the Redox Potential of First Row Transition Metal Ions?".
Chem. Eur. J., 13, 9331, 2007

A. Borgoo, F. De Proft, P.Geerlings, K.D. Sen,
"Complexity of Dirac Fock atom increases with atomic number".
Chem. Phys. Lett., 444, 186, 2007.

F. De Vleeschouwer, V. Van Speybroeck, M. Waroquier, F. De Proft, P. Geerlings,
"Electrophilicity and Nucleophilicity Index for Radicals".
Org. Lett., 9, 2721, 2007

P.K. Chattaraj, D.R. Roy, M. Torrent Sucarrat, P. Geerlings,
"Local Hardness : a critical account".
Theor. Chem. Acc., 118, 923-930, 2007

P. Mignon, P. Geerlings, Robert Schoonheydt,
" Oxygen Basicity in Alkaline Cation-Exchanged Zeolites and the Effect of Isomorphous Substitution. Use of Hard Descriptors. "
J.Phys.Chem.C, 111, 12376, 2007

J. Olah, F. De Proft, T. Veszprémi, P. Geerlings,
"Silylenes: A Unified Picture of Their Stability, Acid/Base and Spin Properties, Nucleophilicity, and Electrophilicity
via Computational and Conceptual Density Functional Theory.".
J.Phys.ChemA, 111, 10815, 2007

N. Sablon, F. De Proft, P. Geerlings, D.J.Tozer,
"On the Position of the Potential Wall in DFT Temporary Anion Calculations."
PCCP, 9, 5880, 2007, selected as Hot Paper

C.Ewels, P.Geerlings, J.C.Charlier, G.Van Lier,
"Meta-code for Systematic Analysis of Chemical Addition (SACHA): Applications to
Fluorination of C70 and Carbon Nanotubes Growth."
J.Chem.Inf.Modeling, 47, 2208, 2007

L. Dostál, R. Jambor, A. Ruzicka, I. Cisarova, J. Holocek, M. Biesemans,R.Willem , F. De Proft, P. Geerlings,
"Organotin(IV)Derivatives of Some O,C,O-Chelating Ligands, Part 2".
Organometallics, 26, 6312, 2007

A. Olasz, K. Vanommeslaeghe, A.Krishtal, T. Veszprémi, C. Van Alsenoy, P. Geerlings,
" The Use of Atomic Intrinsic Polarizabilities in the Evaluation of the Dispersion Energy."
J.Chem.Phys, 127, 224105, 2007

I.A.Howard, N.H. March,
"Correlated Analytic Ground State Densities for two-electron Atomic Ions from Be to Ne."
Phys.Lett.A., 366, 451, 2007

F.De Proft, D.J.Tozer
"Modelling temprary anions in Density Functional Theory: Calculation of the Fukui-function."
J.Chem.Phys, 127, 034108, 2007

J.M. Luis, M. Torrent-Sucarrat, O. Christiansen, B. Kirtman,
"Variational calculation of static and dynamic vibrational nonlinear optical properties."
J.Chem.Phys.,127, 084118, 2007

Roos, G., Garcia Pino, A., Van Belle, K., Brosens, E., Wahni, K.,. Vandenbussche, G., Wyns, L., Loris, R., Messens, J.,
"Conserved active site residues determine the reducing power of S. aureus thioredoxin."
J. Mol. Biol.,368, 800, 2007. Abstr.

 

2006

P. Geerlings, A. Vos, R. Schoonheydt,
"A Computational and Conceptual DFT Approach to the Kinetics of Acid Zeolite Catalyzed Electrophilic Aromatic Substitution Reactions".
Invited Contribution to Theochem (A. Goursot Volume), 762, 69 (2006).

O. Blajiev, H. Terryn, A. Hubin, P. Geerlings,
"Adsorption of some Benzohydroxamic Acid Derivatives on Copper Oxide : Assignment and Interpretation of SER Spectra".
J. Raman Spectr., 37, 777 (2006)

G. Roos, S. Loverix, P. Geerlings,
"Origin of the a- and 3p-helical effect on the pKa Perturbations of N-terminal Cysteïne : a Computational DFT Study".
J.Phys.Chem.B, 110,557 (2006).

J. Olah, F. De Proft, T. Veszpremi, P. Geerlings,
"Relationship between Electrophilicity and Spin Philicity of Divalent and Monovalent Species of Group 14 and 15 Elements".
Theochem (WATOC 2005 Volume), 771, 135, 2006.

A. Vos, P. Geerlings, F. Thybault-Starzyk, R. Schoonheydt,
"Probing the Basicity of Zeolite Frameworks with N2O4 : a DFT Approach".
Microporous and Mesoporous Materials, 90, 370 (2006).

F. Bartha, I.A. Howard, P. Geerlings, C. Van Alsenoy, D. Vanderzande, T.J. Cleij, F. Bogar,
"Density Functional Study of Cyano-substituted poly para-phenylene-vinylene and poly quinoxalene-vinylene".
Int. J. Quant. Chem., 106,1912 (2006)

E. Chamorro, P. Perez, F. De Proft, P. Geerlings,
"The Spin Philicity and Spin Donicity Concepts".
J. Chem. Phys., 124, 044105 (2006).

C. Van Alsenoy, M. Mandado, P. Geerlings, F. De Proft, R.A. Mosquera,
"An Hartree Fock Energy Partitioning in Terms of Hirshfeld Atoms".
Chem. Phys. Chem., 7, 1294 (2006).

G. Roos, S. Loverix, E. Brosens, K. Van Belle, L. Wyns, P. Geerlings, J. Messens
"A Computational and Conceptual DFT Study on the Catalytic Activation of Electrophile, Nucleophile and Leaving Group
during the reaction Catalyzed by Arsenate Reductase".
Chem. BioChem., 7, 981 (2006).

F. Tielens, J. Andrés, T. Chau, T. Visart de Bocarmé, N. Kruse, P. Geerlings,
"Molecular Oxygen Adsorption on Electropositive Nano Gold Tips".
Chem. Phys. Lett., 421, 433 (2006).

G. Boon, C. Van Alsenoy, F. De Proft, P. Bultinck, P. Geerlings,
"Study of the Molecular Quantum Similarity of Enantiomers of Amino Acids".
J. Phys. Chem. A., 110, 5114 (2006).

A. Ozen, V. Aviyente, F. De Proft, P. Geerlings,
"Interpretation of Hydrogen Bonding in the Weak and Strong Regime using Conceptual DFT Descriptors".
J. Phys. Chem. A., 110, 5860 (2006).

K. Vanommeslaeghe, F. De Proft, S. Loverix, C. Van Alsenoy, D. Tourwé, P. Geerlings,
"Quantum Chemical Study of the Catalytic Mechanism of a Histone Deacetylase Analogue".
QSAR and Molecular Modelling in Rational Design of Bioactive Molecule, E. Aki and I.Yalcin Editors,
Computer Aided Drug and Development Society in Turkey, Ankara, Turkey, 2005, p. 462.

T. Leyssens, P. Geerlings, D. Peeters,
"A Group Electronegativity Equalization Scheme including the Effect of the External Potential".
J.Phys.Chem.A , 110, 8872 (2006).

B. Safi, J. Mertens, F. De Proft, P. Geerlings,
"Quantum Chemical Study of the Properties of Re and Tc tricarbonyl Compexes".
J.Phys.Chem.A , 110, 9240 (2006).

S. Janssens, G. Boon, P. Geerlings,
"Quantum Dissimilarity of Enantiomers : Substituted Allenes".
J.Phys.Chem.A , 110, 9267 (2006).

F. De Proft, N. Sablon, D.A. Tozer, P. Geerlings,
"Calculation of Negative Electron Affinity and Aqueous Anion Hardness using Kohn Sham HOMO-LUMO Energies"
Invited Contribution to Faraday Discussions, 135, 151, 2006

K. Vanommeslaeghe, P.mignon, S. Loverix, D. Tourwé, P. Geerlings,
"Influence of Stacking on Hydrogen Bonding Donating Capacity of Nucleic Acids".
J.Chem. Theory Comp., 2,1444, 2006.

G. Roos, L. Buts, K. Van Belle, E. Brosens, P. Geerlings, R. Loris, L. Wyns, J. Messens,
"Interplay between Ion-Binding and Catalysis in Thioredoxin-coupled Arsenate Reductases".
J. Mol. Biol., 360, 826, (2006).

Th.Donneux, F. Tielens, P. Geerlings, C. Buess-Herman,
"Experimental and Density Functional Theory Study of the Vibrational Spectra of 2-mercaptobenzimidazole
and some of its Derivatives".
J. Phys. Chem.A, 110.11346, 2006

S. Janssens, G. Boon, P. Geerlings,
"Molecular Quantum Similarity of Enantiomers :Achiral axis vs Asymmetric Carbon Atoms ".
Lecture Series in Computer and Computational Sciences, 7,1486, 2006

I.A. Howard, K.D. Sen, N.H. March, F. De Proft, P. Geerlings,
"Exchange Force of two-level Systems such as LiH and H3- "
Chem.Phys. Lett, 430, 156, 2006

P. Mignon, P. Geerlings, R. Schoonheydt,
"Understanding the Concept of Basicity in Zeolites. A DFT Study of the methylation of Al-O-Si Bridging Oxygen Atoms.
J.Phys B, 110, 24947, 2006

F. De Proft, P.W. Ayers, S. Fias, P. Geerlings,
" Woodward Hofmann Rules in Conceptual Density Functional Theory : Initial Hardness Response"
J.Chem. Phys, 125, 214101, 2006

I.A. Howard, N.H. March,
"Density-potential relation via the single-particle kinetic energy density for one-dimensional two-level fermion systems with application to Be-like atomic ions in the (1s)(2)(2s)(2) configuration."
Phys. Rev. A, 74 , 054503, 2006.

Roos, G., Brosens, E., Wahni, K., Desmyter, A., Spinelli, S., Wyns, L., Messens, J., Loris, R.,
"Combining site-specific mutagenesis and seeding as a strategy to crystallize 'difficult' proteins: the case of Staphylococcus aureus thioredoxin."
Acta Cryst. F., F62, 1255, 2006 Abstr.

 

2005

 

P. Geerlings, F. De Proft, C. Van Alsenoy, Guest Editors.
Proceedings of the Xth International Congress on the Applications of Density Functional Theory in Chemistry and Physics.
International Journal of Quantum Chemistry, Special Volumes, 101, Issues 5 and 6, 494-884 (2005).

P. Geerlings,G. Boon, C. Van Alsenoy, F. De Proft.
"Density Functional Theory and Quantum Similarity".
Int. J. Quant. Chem., 101, 722-732 (2005).

P. Geerlings, F. De Proft, C. Van Alsenoy,
Preface (Proceedings DFT 2003)
Int. J. Quant. Chem., 101, 469-471 (2005).

P. Mignon, S. Loverix, P. Geerlings,
"Interplay between p-p Interactions and the H-bonding Ability of Aromatic Nitrogen Bases".
Chem. Phys. Lett., 401, 40-46 (2005).

G. Roos, F. De Proft, P. Geerlings,
"Gas Phase Stability of Tetrahedral Multiply Charged Anions : A Conceptual and Computational DFT Study".
J. Phys. Chem. A, 109, 652 - 658 (2005).

S. Loverix, J. Steyaert, P. Geerlings,
"Quantum Chemical Study of Leaving Group Activation in T-vivax Nucleoside Hydrolase".
Int. J. Quant. Chem., 106, 565 -570, 2006

G. Van Lier, M. Cases, C.P. Ewels, R. Taylor, P. Geerlings,
"Theoretical Study of the Addition Patterns of C60 fluorination : C60Fn (n = 1-60)".
J. Org. Chem., 70, 1565-1579 (2005).

J. Olah, F. De Proft, T. Veszprémi, P. Geerlings,
"Hard-Soft Acid Base Interactions of Silylenes and Germylenes".
J. Phys. Chem. A, 109, 1608-1615 (2005).

B. Safi, J. Mertens, F. De Proft, R. Alberto, P. Geerlings,
"Relative Stability of Mixed [3+1] Tc and Re Complexes : a Computational and Conceptual DFT Study".
J. Phys. Chem. A, 109, 1944-1951 (2005).

O. Marie, N. Malicki, C. Pommier, P. Massiani, A. Vos, R. Schoonheydt, P. Geerlings, C. Henriques, F. Thibault-Starzyck,
"NO2 disproportionalization for the IR Characterisation of Basic Zeolites".
Chem. Comm., 8, 1049 - 1051 (2005).

S. Loverix, P. Geerlings, M. McNaughton, K. Augustyns, A. Vandemeulebroucke, J. Steyaert, W. Versees,
"Substrate-assisted Leaving Group Activation in Enzyme Catalyzed N-glycosidic Bond Cleavage".
J. Biol. Chem., 280, 15, 14799-14802 (2005)

G. Boon, F. De Proft, C. Van Alsenoy, P. Bultinck, P. Geerlings
"Molecular Quantum Similarity of Enantiomers of Amino Acids".
Invited Contribution to J. Mol. Struct. (THEOCHEM), R. Carbo Volume, 727, 49-56 (2005)

K.T. Giju, F. De Proft, P. Geerlings,
"A Comprehensive Study of Density Functional Theory based Properties for Group 14 Atoms and Functional Groups -XY3 (X = C, Si, Ge, Sn, Pb, Element 114; Y = CH3, H, F, Cl, Br, I, At)".
J. Phys. Chem. A, 109, 2925-2936 (2005).

F. Tielens, J. Andres, M. van Brussel, C. Buess-Hermann, P. Geerlings,
"DFT Study of Oxygen Adsorption on Modified Nanostructured Gold Surfaces".
J. Phys. Chem. B, 109, 16, 7624-7630 (2005)

P. Mignon, S. Loverix, J. Steyaert, P. Geerlings,
"Influence of the p-p Interactions on the Hydrogen Bonding Capacity of Stacked DNA/RNA Bases".
Nucl. Acids. Res., 33, 1779-1789 (2005)

R.W.A.. Havenith, F. De Proft, P.W. Fowler, P. Geerlings,
"s-Aromaticity in Small Metal Clusters : Insights from Ring Current Maps".
Chem. Phys. Lett., 407,391-396 (2005).

K. Vanommeslaeghe, F. De Proft, S. Loverix, C. Van Alsenoy, D. Tourwé, P. Geerlings,
"Quantum Chemical Study of the Catalytic Mechanism of a Histone Deacetylase Analogue".
Bioorg. Med. Chem., 13, 3987-3992 (2005).

A. Olasz, P. Mignon, T. Veszprémi, P. Geerlings,
"Effect of the p-p Stacking Interaction on the Acidity of Phenol".
Chem. Phys. Lett., 407, 504 -509 (2005).

I.A. Howard, K.D. Sen, P. Geerlings, N.H. March,
"Force-?VXC/?r associated with the exchange correlation potential Vxc in the neutral Ne atom".
J. Phys.B, 38, 1705 -1717 (2005).

B. Pinter, F. De Proft, T. Veszprémi, P. Geerlings,
"Regioselectivity in the [2+2] Cycloaddition rection of triplet carbonyl compounds to substituted alkenes (Paterno-Buchi Reaction) : a Spin Polarized Conceptual DFT Approach".
Invited contribution to J. Chem. Sci. (Formerly Proc. Int. Acd. Sci.), Special Issue,117, 561-571 (2005)

K.D. Sen, F. De Proft, A. Borgoo, P. Geerlings,
"N-Derivative of Shannon Entropy of Shape Function for Atoms".
Chem. Phys. Lett., 410,70 - 76 (2005).

P. Geerlings, B. Safi, J. Mertens,
"Quantum Chemical Study of the Structural and Electronic Properties of Tc and Re Complexes and its Application for the Development of 99mTc-Tricarbonyl Labelled Amino Acid Analogue.
Nucl. Med. Rev. Cent. East. Eur., 8, A3 (2005).

F. Thibault-Starzyk, O. Marie, N. Malicki, A. Vos, R. Schoonheydt, P. Geerlings, C. Henriques, C. Pommier, P. Massiani,
"NO+ : Infrared Probe for Zeolites".
Studies in Surface Science and Catalysis, 158,663 (2005)

M. Torrent-Sucarrat, F. De Proft, P. Geerlings,
"Stiffness and Raman Intensity : a Conceptual and Computational DFT Study"
J. Phys. Chem. A, 109 , 6071 - 6076 (2005).

F. De Proft, S. Fias, C. Van Alsenoy, P. Geerlings,
"A Spin Polarized Conceptual DFT Study of the Regioselectivity in the [2+2] Photocycloaddition of Substituted Alkenes to Enones".
J. Phys. Chem. A, 109, 6335 - 6343 (2005).

K. Vanommeslaeghe, S. Loverix, P. Geerlings, D. Tourwé,
"DFT-based Ranking of Zink-chelating Groups in Histone Deacetylase Inhibitors".
Bioorg. Med. Chem., 13, 6070-6082 (2005)

A. Chamorro, F. De Proft, P. Geerlings,
"Nuclear Reactivity Descriptors in the Framework of Spin Polarized Density Functional Theory".
J. Chem. Phys.,123, 84104/1-15 (2005)

R. Balawender, P. Geerlings,
"DFT-based Chemical Reactivity Indices in the Hartree Fock Method. I. UHF Method for a Non Integer Number of Electrons".
J. Chem. Phys., 123, 124102/ 1-13 (2005)

R. Balawender, P. Geerlings,
"DFT-based Chemical Reactivity Indices in the Hartree Fock Method. II. Hardness and Fukui Function".
J. Chem. Phys., 123,124103/1-16 (2005)

T. Leyssens, P. Geerlings, D. Peeters,
"The Importance of the External Potential on Group Electronegativity".
J. Phys. Chem.A, 109,9882(2005)

E. Chamorro, F. De Proft, P. Geerlings,
"Hardness and Softness Reactivity Kernels within the Spin Polarized Functional Theory".
J. Chem. Phys. 123, 154104/ 1-6 (2005).

F. De Proft, P. Geerlings,
"Recent Developments in Conceptual Density Functional Theory; Theory and Applications (Abstr.)",
Chimia, 59, 404 (2005).

F. De Proft, P. Geerlings, E. Chamorro,
"The Nuclear Fukui Function : Generalization within Spin Polarized Conceptual Densty Functional Theory".
Lecture Series in Computer and Computational Sciences, Volume 4, T.E. Simons Editor,
Brill Academic Publisher, Leiden, The Netherlands, 1240-1243 (2005).

F. De Proft, D.J. Tozer,
"Computation of the Hardness and the Problem of Negative Electron Affinities in Density Functional Theory",
J. Phys. Chem. A, 109, 8923 (2005).

 

2004

 

F. De Proft, P. Geerlings.
"Relative Hardness as a Measure for Aromaticity".
Phys. Chem. Chem. Phys., 6, 242-247 (2004).

J. Olah, F. De Proft, T. Veszpremi, P. Geerlings.
"Sin Philicity and Spin Domicity of Substituted Carbenes, Silylenes, Germylenes and Stannylenes".
J. Phys. Chem. A., 108, 490-499 (2004).

F. De Proft, P.W. Fowler, R.W.A. Havenith, P.v.R. Schleyer, G. Van Lier, P. Geerlings.
"Ring Currents as Probes for the Aromaticity of Inorganic Monocycles P5-,As5-,S2N2, S3N3-, S4N3+,S4N3+,S4N4(2+),S5N5+,S4(2+) and Se4(2+)".
Chemistry, Eur. J., 10,940-950 (2004).

A.D. Boese, J.M.L. Martin, F. De Proft, P. Geerlings.
"The Protonation Site of Aniline Revisited : a "torture test" for Electron Correlation Methods".
Invited contribution in "Recent Developments in Electron Correlation Methodology", A.K. Wilson and K. A. Peterson Editors, ACS Symposium Series, volume 958,183, 2007 American Chemical Society, Washington D.C..

P. Mignon,S. Loverix, J. Steyaert, P. Geerlings.
Functional Assessment of "In Vivo" and "In Silico" Mutations in the Guanine Binding Site of RNAse T1 : a DFT Study
Int. J. Quant. Chem., 99, 53-58 (2004)

M. Cases,G. Van Lier,M. Solà,M. Duran,P. Geerlings.
"Ab Initio Quantum Chemical Study of the Reactivity of C60HR and C60CHR Derivatives ".
J. Org. Chem.,69, 2374,2380 (2004)

NH.March,P. Geerlings, K.D.Sen.
"Electrostatic Interpretation of the force dVx/dr Connected with the Exchange-Correlation Potential : Direct Relation to Single Particle Kinetic Energy Density in Be-atom".
Phys. Lett. A, 324, 42-45 (2004).

W.Versees,S. Loverix,A. Vandemeulebroucke, P.Geerlings,J. Steyaert.
"Leaving Group Activation by Aromatic Stacking : an Alternative to General Acid Catalysis".
J. Mol. Biol., 338, 1-6 (2004).

A. Van Keer , P. Geerlings, H. Eisendrath
" An Interacting Working Group of Chemistry used as a Detection Tool for Problematic Study Styles"
U. Chem. Ed. (RSC), 8, 1-12 (2004)

F. De Proft, P.W. Ayers, K.D. Sen, P. Geerlings.
"On the Importance of the "Density per Particle"(Shape Function) in Density Functional Theory".
J.Chem.Phys., 120,21, 9969-9973 (2004)

P. Mignon, S. Loverix, F. De Proft, P. Geerlings,
"The Influence of Stacking upon Hydrogen Bonding : a Quantum Chemical
Study on Pyridine-Benzene Model Complexes".
J. Phys. Chem.A., 108, 6038-6044 (2004)

A. Ozen, V. Aviyente, F. De Proft, P. Geerlings,
"Modelling the Substituent Effect on the Oxidative Degradation of Azo Dyes".
J. Phys. Chem. A., 108, 5990-6000 (2004)

K. Hemelsoet, V. Van Speybroeck, G.B. Marin, F. De Proft, P. Geerlings, M. Waroquier,
"Reactivity Indices for Radical Reactions involving Polyaromatics".
J. Phys.Chem.A., 108, 7281-7290 (2004).

F. De Proft, E. Pauwels, Ph. Lahorte, V. Van Speybroeck, M. Waroquier, P. Geerlings,
"Density Functional Theory as a Tool in for the Study of the Structure of Radicals of Bioorganic Molecules".
Magn.Res.Chem., invited contribution to a "Special" Edition on Theoretical Computations of Magnetic Resonance Parameters, 42, S3-S19 (2004).

G. Roos, J. Messens, S. Loverix, L. Wyns, P. Geerlings,
"A Computational and Conceptual DFT Study on the Michaelis Complex of pI258 Arsenate Reductase. Structural Aspects and Activation of the Electrophile and Nucleophile".
J. Phys. Chem. B, 108, 17216-17225 (2004).

P. Bultinck, R. Vanholme, P.L.A. Popelier, F. De Proft, P. Geerlings,
"High Speed Calculation of AIM Charges through the Electronegativity Equalization Method".
J. Phys. Chem. A, 108, 10359-10366 (2004).

A. Borgoo, M. Godefroid, K.D. Sen, F. De Proft, P. Geerlings,
"Quantum Similarity of Atoms : a Numerical Hartree Fock and Information-theory based Approach".
Chem. Phys. Lett., 399, 363-367 (2004).

 

2003

 

A.M. Vos, R.A. Schoonheydt, F. De Proft, P. Geerlings,
"Reactivity Descriptors and Rate Constants for Acid Zeolite Catalyzed Ethylation and Isopropylation of Benzene".
J. Phys. Chem. B, 107, 2001-2008 (2003).

R. Vivas-Reyes, F. De Proft, M. Biesemans, R. Willem, P. Geerlings,
"A DFT study of Tin and Crown Ether based Host Molecules Capable of Simultaneously Binding Anions and Cations".
Eur. J. Inorg. Chem., 1315-1324 (2003)

F. De Proft, R. Vivas-Reyes, A. Peeters, C. Van Alsenoy, P. Geerlings
"Hirshfeld Partitioning of the Electron Density : Atomic Dipoles and their relation with Functional Group Properties".
Invited contribution to J. Comp. Chem (Special Volume on Electron Densities and Molecular Electrostatic Potentials), 24, 463-470 (2003).

P. Geerlings, F. De Proft, W. Langenaeker,
"Conceptual Density Functional Theory".
Chemical Reviews, 103, 1793-1873 (2003).
Selected by the editors as (one the six) "Chemical Reviews Editors Choice Articles for 2003" Abstr.

O. Blajiev, A. Hubin, F. Tielens, P. Geerlings,
"Raman and DFT Study of the Vibrational Properties of some p-substituted Benzohydroxamic Acids : towards an interpretation of SER Spectra".
J. Raman Spectr., 34, 295-305 (2003)

P. Geerlings, R. Vivas-Reyes, F. De Proft, M. Biesemans, R. Willem,
"DFT based Reactivity Descriptors and their Application to the Study of Organotin Compounds".
Invited contribution to "Metal-Ligand Interactions in Molecular-, Nano- and Macrosystems in Complex Environments".
NATO-Science Series II, N. Russo, D.R. Salahub, M. Witko, Editors, Academic Publishers, Dordrecht, 2003, Volume 116, 461-495.

K. Vanommeslaeghe, G. Elaut, V. Brecx, P. Papeleu, K. Iterbeke, P. Geerlings, D. Tourwé, V. Rogiers,
"Amid Analogues of TSA; Synthesis, Binding Modes and HDAC Inhibition".
Biorg. Med. Chem. Lett., 13, 1861-1864 (2003).

L.T. Nguyen, V.L. Dao, F. De Proft, M.T. Nguyen , P. Geerlings,
"A Theoretical Approach of the Regioselectivity in 1,3-Cycloadditions of Diazoalkanes, Hydrazoic Acid and Nitrous Acid to Acetylenes, Phospha-alkynes and Cyanides".
J. Phys. Org. Chem., 16, 615-625 (2003)

L.T. Nguyen, M. Cases, G. Van Lier, F. De Proft, P.W. Fowler, P. Geerlings,
"Local Softness versus Local Density of States as Reactivity Index".
J. Phys. Chem. A, 107, 6837-6842 (2003).

G. Roos, S. Loverix, F. De Proft, L. Wyns, P. Geerlings,
"A Computational and Conceptual DFT Study of the Reactivity of Anionic Compounds : Implications for Enzymatic Catalyses".
J. Phys. Chem. A, 107, 6828-6836 (2003).

K. Vanommeslaeghe, C. Van Alsenoy, F. De Proft, J. C. Martins, D. Tourwé and P. Geerlings.
"Ab initio study of the binding of Trichostatin A (TSA) in the active site of Histone Deacetylase Like Protein (HDLP)".
Organic & Biomolecular Chemistry, formerly Perkin Transactions 1 and 2, 1, 2951-2957 (2003) + cover.

A. M. Vos, R.A. Schoonheydt, F. De Proft, P. Geerlings.
" Density Functional Theory Study on the Electrophilic Aromatic Substitution Catalyzed by Lewis Acids"
J. Catal., 220, 333-346 (2003)

F. De Proft, R. Vivas-Reyes, M. Biesemans, R. Willem, J.M.L. Martin, P. Geerlings
" DFT Study of the Complexation Reaction of Sn(CH3)3 ( X=F, Cl, Br, I) with halogenides"
Eur. J. Inorg. Chem., 3803-3810 (2003).

F. Tielens, J. Denayer, I.Daems, G.V. Baron, W.J. Mortier, P. Geerlings.
"Adsorption Behaviour of the Butene isomers in Fanjasite : a combined ab-inito theoretical and experimental Study"
J. Phys. Chem B, 107, 11065-11071 (2003).

G. Boon, F. De Proft, C. Van Alsenoy, P. Bultinck, P. Geerlings.
"Similarity and Chirality : Quantum Chemical Study of Dissimilarity of Enantiomers".
J. Phys. Chem. A, 107,11120-11127 (2003).

S. Liu, W. Langenaeker,
"Hund's multiplicity rule : a unified Interpretation".
Theoret. Chem. Acc., 110, 338 (2003).

 

2002

 

F. Tielens, P. Geerlings,
"Ab Initio calculated Adsorption energy surfaces in Faujasite Type Zeolites".
Chem. Phys. Lett., 354, 474-482 (2002).

P. Geerlings, F. De Proft,
"Conceptual and Computational DFT as a chemist's tool".
Invited contribution to Recent Advances in Density Functional Methods, Part III.
V. Barone, A. Bencini and P. Fantucci, Editors, World Scientific Publishing Company, New Jersey, 2002, 137-167 (ISBN 981-02-4825-3). Abstr.

F. De Proft, J. Van Lenthe, P. v. R. Schleyer, F. Stahl, P. Geerlings,
"Aromaticity of the Singlet Benzynes along the reaction path of the Bergman Cyclization Reaction".
Chemistry Eur. J., 8, 3402-3410 (2002).

R. Vivas-Reyes, F. De Proft, P. Geerlings, M. Biesemans,R. Willem, F. Ribot, C. Sanchez,
"DFT and HF Ab initio study on the tin nanocluster [(RSn)12O14(OH)6]2+ and its interactions with anions and neutral nucleophiles : confrontation with experimental data".
New J. Chem., 26, 1108-1117 (2002).

P. Mignon, J. Steyaert, R. Loris, P. Geerlings, S. Loverix
"A nucleophile Activation Diad in Ribonucleases : a Combined X-Ray Crystallographic and Ab Initio Quantum Chemical Approach".
J. Biol. Chem., 277, 36770-36774 (2002).

P. Bultinck, W. Langenaeker, Ph. Lahorthe, F. De Proft, P. Geerlings, M. Waroquier, J.P. Tollenaere,
"The Electronegativity Equalization Method I : parametrization and validation for atomic charge calculations".
J. Phys. Chem., A106, 7887-7894 (2002).

E. Pauwels, Ph. Lahorte, G. Van Haelewyn, F. Callens, F. De Proft, P. Geerlings, M. Waroquier,
"Assessing the tentative structures for the radiation-induced radicals in crystalline b-D-fructose using Density Functional Theory".
J. Phys. Chem. A, 106, 12340-12348 (2002).

R. Vivas- Reyes, F. De Proft, M. Biesemans, R. Willem, P. Geerlings,
"Calculation of 119Sn Chemical Shifts using Gauge-Including Atomic Orbitals and Density Functional Theory and their interpretation via group electronegativities and hardnesses".
J. Phys. Chem., A106, 2753-2759 (2002).

P. Geerlings, F. De Proft,
"Chemical Reactivity as described by Quantum Chemical Methods".
Invited contribution to Int. J. Molec. Sci., 3 , 276 (2002).

A. M. Vos, K.H.L. Nulens, F. De Proft, R. A. Schoonheydt, P. Geerlings,
"Reactivity Descriptors and Rate Constants for Electrophilic Aromatic Substitution : Acid Zeolite Catalyzed Methylation of Benzene and Toluene".
J. Phys. Chem., B106 , 2026-2034 (2002).

F. Tielens, M. Saeys, E. Tourwé, G. B. Marin, A. Hubin, P. Geerlings,
"An ab initio study of the interaction of SCN- with a silver electrode; the prediction of vibrational frequences".
J. Phys. Chem., A106, 1450-1457 (2002).

P. Geerlings, F. De Proft, R. Balawender,
"The Nuclear Fukui function".
Invited contribution to Reviews of Modern Quantum Chemistry, A Celebration to the Contributions of R.G. Parr, K.D. Sen Editor, World Scientific, Singapore, 1053-1070, 2002.

F. De Proft, C. Van Alsenoy, A. Peeters, W. Langenaeker, P. Geerlings,
"Atomic charges, dipole moments, electrostatic potentials and Fukui functions using the Hirshfeld partitioning of the electron density".
J. Comp. Chem., 23, 1198-1209 (2002).

G. Van Lier, P. Fowler, F. De Proft, P. Geerlings,
"A Pentagon Proximity Model for local Aromaticity in Fullerenes and Nanotubes".
J. Phys. Chem., A106, 5128-5135 (2002).

F. Tielens, G. V. Baron, P. Geerlings,
"Parameter Free Calculation of Adsorption properties in Microporous Materials".
Fundamentals of Adsorption 7. International Adsorption Society, K. Haneko, H. Kanoh and Y. Hanzawa Editors, IK International, Shinjuku, Japan, 2002, 393-401.

G. Van Lier, F. De Proft, P. Geerlings,
"Aromaticity of Hydrogenated Fullerenes".
Phys. Solid State, 44, 588-593 (2002). (Translated from Fizika Iverdogo Tela, 44,560 (2002).

G. Van Lier, F. De Proft, P. Geerlings,
"Ab Initio Study of the Aromaticity of Hydrogentated [70] and [76]-Fullerenes".
Chemical Phys. Lett., 366, 311-320 (2002).

K.D. Sen, F. De Proft, P. Geerlings,
"Applications of Electrostatic Interpretation of Effective Kohn Sham Potential in Atoms".
J. Chem. Phys., 117, 4684-4693 (2002).

M. Biesemans, H. Dalil, L.T. Nguyen, B. Haelterman, G. Decadt, F. Verpoort, R. Willem, P. Geerlings,
"Regio- and stereomeric composition of the product mixture in the Diels Alder reaction of dicylcopentadiene and bicyclononadiene : a NMR and DFT quantum mechanical investigation".
Tetrahedron, 58, 10447-10453 (2002).

P. Bultinck, W. Langenaeker, P. Lahorte, F. De Proft, P. Geerlings, C. Van Alsenoy, J.P. Tollenaere,
"The Electronegativity Equaliztion Method II : Applicability of different Atomic Charge Schemes".
J. Phys. Chem., A106, 78957901 (2002).

K.D. Sen, P. Geerlings,
"Nuclear cusp of the Virial Exchange Energy Density for Spherical Atoms".
J. Chem. Phys., 117, 9107-9110 (2002).

K.D. Sen, P. Geerlings,
"Static Electrostatic Exchange - Charge Density integral and the atomic shell boundaries".
Invited contribution to Acta Physica et Chimica Debrecina (R. Gaspar Volume), 34-5, 75 (2002).

A. Van Keer, P. Geerlings, H. Eisendrath,
"Sensibilization of Week Study Skills and Prior Knowledge for Freshmen Sciences through an Instructional Method : Interacting Working Groups on Chemistry".
Variety in Chemistry Teaching 2002, Ed. Tina Overtoon, Royal Society of Chemistry, Tertiary Education Group, p. 32 (ISBN : 0-85404-377-2).

K. Vanommelsaeghe, P. Geerlings, F. De Proft, C. Van Alsenoy, J.C. Martins, D. Tourwé,
"MM Docking with Ab Initio Refinement of TSA and Analogues in Interaction with HDLP".
Drugs Fut. 27 (Suppl.), 490 (2002).

2001

 

B. Safi, K. Choho, P. Geerlings,
"Quantum Chemical Study of the Thermodynamic and kinetic aspects of the SN2 reaction in gas phase and solution using a DFT approach introduction".
J. Phys. Chem. A, 105 , 591-601 (2001).

F. De Proft, P. Geerlings,
"Conceptual and Computational DFT in the study of Aromaticity".
Invited Contribution to Chemical Reviews, Special Issue on Aromaticity, 101, 1451-1464, 2001. Abstr

F. Tielens, F. De Proft, P. Geerlings,
"Density Functional Study on the Conformation and Energetics of Silanol and Disiloxane".
J. Mol. Struct.(THEOCHEM), 542, 227-237 (2001).

F. Tielens, P. Geerlings,
"An Ab Initio Study of Adsorption related Properties of Diatomic Molecules in Zeolites".
Invited contribution to J. Mol. Catalysis A (Special Issue : Advanced Simulation of Materials and Catalysts), 166, 175-187 (2001).

R. Balawender, P. Geerlings,
"Nuclear Fukui Function from coupled perturbed HF equations".
J. Chem. Phys.,114, 682-691 (2001).

F. Tielens, P. Geerlings,
"Henry Constants Predicted using Multipole Expansions for the Interaction Energies".
Int. J. Quant. Chem., 84, 58-61 (2001).

R. Balawender, F. De Proft, P. Geerlings,
"Nuclear Fukui function and the Berlin's binding function : prediction of Jahn Teller distortion".
J. Chem. Phys., 114, 4441-4449 (2001).

V. Van Doren, C. Van Alsenoy, P. Geerlings, Editors
"Density Functional Theory and its Applications to Materials".
Proceedings of the International Conference on "Density Functional Theory and its Applications to Materials" held in Antwerp, June 8-10, 2000, American Institute of Physics, Conference Proceedings, Volume 577, Melville, New York, 2001, 220 pages, (ISBN 0-7354-0016-4).

G. Vanhaelewyn, Ph. Lahorte, F. De Proft, P. Geerlings, W. Mondelaers, F. Callens
"Electron Magnetic Resonance Study of Stable Radicals in Irradiated D-Fructose Single Crystals".
Phys. Chem. Chem. Phys., 3, 1729-1735 (2001).

L.T. Nguyen, F. De Proft, M.T. Nguyen, P. Geerlings,
"Theoretical Study of Cyclopropenones and Cyclopropenethiones : Decomposition via Intermediates".
Perkin Transactions II, 898-9005 (2001).

R. Balawender, B. Safi, P. Geerlings,
"Solvent effect on the Global and Atomic DFT based Reactivity Descriptors using the Effective Fragment Potential Model. Solvation of Ammonia".
J. Phys. Chem. A, 105, 6703-6710 (2001).

B. Safi, R. Balawender, P. Geerlings,
" The Solvent effect on the Global and Atomic DFT based Reactivity Descriptors using Electronegativity, Hardness, Condensed Fukfui Functions and Softness in a large series of diatomic and small polyatomic molecules : use of the EFP model".
J. Phys. Chem., A105, 11102-11109 (2001).

G. Boon, W. Langenaeker, F. De Proft, H. De Winter, J. Tollenaere, P. Geerlings,
"Systematic study of the quality of various similarity descriptors. Use of the autocorrelation function and the principal component analysis.
J. Phys. Chem. A, 105 , 8805-8814 (2001).

A.M. Vos, F. De Proft, R.A. Schoonheydt, P. Geerlings,
"Calculation of Reaction Rate Constants for H-D Exchange Reactions of Methane catalyzed by Acid Zeolites".
Chem. Comm., 1108-1109 (2001).

L.T. Nguyen, F. De Proft, M.T. Nguyen, P. Geerlings,
"Theoretical Study of [2+1] cycloaddition of CO and CS to acetylenes forming cyclopropenones and cyclopropenethiones".
J. Org. Chem. , 66, 4316-4326 (2001).

L.T. Nguyen, A.K. Chandra, F. De Proft, T. Uchimaru, M.T. Nguyen, P. Geerlings,
"Nitrous oxide (N2O) as a 1,3 dipole : a theoretical study of its cycloaddition mechanism".
J. Org. Chem., 66, 6096-6103 (2001).

A. Van Keer, P. Geerlings, H. Eisendrath,
"A Preliminary Study of Prior Knowledge in Chemistry of Freshmen Science Students on their Performance in Chemistry at the Faculty of Sciences".
Proceedings of the ECRICE Conference, 6th European Conference on Research in Chemical Education, September 4-8, 2001, A verro, Portugal.

D. Tourwé, S. Van Cauwenberghe, E. Mannekens, K. Vanommeslaeghe, P. Geerlings, G. Toth, A. Pétr, J. Gombas,
"Modification of the Tic Residue in TIPP Peptides", in Peptides : the Wave of the Future, M. Lebl and R.A. Houghten, Editors, American Peptide Society, 2001, 683, Kluwer, San Diego, Dordrecht (ISBN : 0-9715560-0-8, 1-4020-0473-7).

W. Langenaeker, S. Liu
"The Response of Atomic Electron Densities to Point Perturbations in the External Potential".
J. Mol. Struct. (THEOCHEM), 535, 279 (2001).

 

2000

F. Tielens, W. Langenaeker, P. Geerlings,
"Ab Initio Study of the Bridging Hydroxyl Acidity and Stability in the 12-Membered Ring of Zeolites".
Theochem., 496, 153-162 (2000).

F. Tielens, W. Langenaeker, A.R. Ocakoglu, P. Geerlings,
"Calculation of Henry Constants of Diatomic Molecules in Faujasite Type Zeolites : A non Empirical Quantum Chemical Approach".
J. Comp. Chem., 21, 909-922 (2000).

F. De Proft, F. Tielens, P. Geerlings,
"Performance and basis set dependence of DFT based dipole and quadrupole moments".
J. Mol. Struct. (THEOCHEM, special WATOC Edition), 506, 1-8 (2000).

M. Manoharan, F. De Proft, P. Geerlings,
"Enhanced Aromaticity of the transition Structures for the Diels Alder reactions of Quinodimethane : Evidence from Ab Initio and DFT Computations".
J. Org. Chem., 65, 7971 (2000).

P. Geerlings, F. De Proft,
" The HSAB Principle : Application of its Global and Local Forms in Organic Chemistry".
Int. J. Quant. Chem., 80, 227-235 (2000). Abstr.

M. Manoharan, F. De Proft, P. Geerlings,
"A Computational Study of Aromaticity-Controlled Diels Alder Reactions".
J. Chem. Soc., Perkin Transactions II, 1767-1773 (2000).

G. Van Lier, C. Van Alsenoy, V. Van Doren, P. Geerlings,
"Ab Initio Study of the Elastic Properties of Single-Walled Carbon Nanotubes and Graphene".
Chem. Phys. Lett., 326, 181-185 (2000).

M. Manoharan, F. De Proft, P. Geerlings,
" Aromaticity interplay between Quinodimethanes and C60 in Diels Alder reactions : insights from a theoretical study".
J. Org. Chem., 65, 6132 (2000).

M. Manoharan,
"Predicting the efficient C60 Epoxidation and the Viable Higher Epoxide Formation by Computational Study".
J. Org. Chem., 65, 1093 (2000).

 

1999

P. Geerlings, F. De Proft, W. Langenaeker,
"Density Functional Theory : a source of chemical concepts and a cost-effective methodology for their calculation".
Invited contribution to Advances in Quantum Chemistry, 33, 303-328 (1999).

A. Baeten, P. Geerlings,
"Studying charge distributions in dipeptides using the electronegativity equalization principle".
J. Mol. Struct. (THEOCHEM), 465, 203-207 (1999).

J.K. Tsagatakis, N.A. Chaniotakis, K. Jurkschat, S. Damoun, P. Geerlings, A. Bouhdid, M. Gielen, I. Verbruggen, M. Biesemans, J.C. Martins, R. Willem,
"Tri-n-butyl and Triphenyltin Benzoates, Phenylacetates and Cinnamates as Chloride Anion Carriers : an Electrochemical Assessment coupled to Structural NMR Studies and AM1 Calculations".
Helv. Chim. Acta, 82, 531-542 (1999).

B. Safi, K. Choho, F. De Proft, P. Geerlings,
"Theoretical Study of the methylamines basicity in vacuo and in different solvents : a DFT study".
Chem. Phys. Lett., 300, 85-92 (1999).

A. Baeten, M. Tafazoli, M. Kirsch-Volders, P. Geerlings,
"Use of the HSAB principle in Quantitative Structure-Activity Relationship in Toxicological Research : Application to the Genotoxicity of Chlorinated Hydrocarbons".
Int. J. Quant. Chem., 74, 351-355 (1999).

P. Geerlings, W. Langenaeker, F. De Proft, Editors
"Density Functional Theory : a Bridge between Chemistry and Physics".
Proceedings of a two day International Symposium organized under the auspices of the FWO-Flanders Scientific Network "Quantum Chemistry : Fundamental and Applied Aspects of Density Functional Theory". (Introduction by P. Geerlings).
VUB Press, Brussels, Belgium, 300 pp., 1999, ISBN 90-5487 235 7

A. Michalak, F. De Proft, P. Geerlings, R. Nalewajski,
"Fukui Functions from the Relaxed Kohn Sham Orbitals".
J. Phys. Chem. A, 103, 762 (1999).

R.K. Roy, K. Choho, F. De Proft, P. Geerlings,
"Reactivity and Stability of Aromatic Carbonyl Compounds using DFT based local and global descriptors".
J. Phys. Org. Chem., 12, 503-509 (1999).

P. Geerlings, W. Langenaeker, F. De Proft,
Round Table Discussion (Moderator : R. Nalewajski). A reproduction of the tape recorded panel discussion at the Two day International Symposium organized under the auspices of the FWO-Flanders Scientific Network "Quantum Chemistry : Fundamental and Applied Aspects of Density Functional Theory", May 14-15, 1998, VUB, Brussels, in "Density Functional Theory : a Bridge between Chemistry and Physics", VUB Press, Brussels, Belgium, 300 pp., 1999, ISBN 90 5487 235 7.

T.N. Le, T.L. Nguyen, F. De Proft, A.K. Chandra, P. Geerlings, M.T. Nguyen,
"1,3-Dipolar Cycloadditions of Thionitroso Compounds (R-N=S) : a DFT Study".
J. Chem. Soc., Perkin Transactions II, 1249-1255 (1999).

L.T. Nguyen, T.N. Le, F. De Proft, A.K. Chandra, W. Langenaeker, M.T. Nguyen, P. Geerlings,
"Mechanism of the [2+1] Cycloaddition of Hydrogen Isocyanide to Acetylenes : A Molecular Orbital and Density Functional Theory Study".
J. Am. Chem. Soc., 121, 5992 (1999).

S. Damoun, K. Choho, G. Van de Woude, P. Geerlings,
"The influence of alkylating reagent softness on the regioselectivity in enolate ion alkylation : a local HSAB Study".
J. Phys. Chem.A, 103, 7861 (1999).

P.Lahorte, F. De Proft, G. Vanhaelewyn, B. Masschaele, P. Cauwels, W. Langenaeker, F. Callens, P.Geerlings, W. Mondelaers,
"Density Functional Calculations of Hyperfine Coupling Constants of Alanine- Derived Radicals"
J. Phys. Chem., A103 , 6650 (1999).

G. de Oliveira, J. Martin, F. De Proft, P. Geerlings,
"Electron affinities of first and second row atoms : bench mark ab initio and density functional calculations".
Phys. Rev.A, A60, 1034-1045 (1999).

P. Lahorte, F. De Proft, F. Callens, P. Geerlings, W. Mondelaers,
"A Density Functional Hyperfine Coupling Constants Study of Steroid Radicals".
J. Phys. Chem., 103, 11130 (1999).

F. De Proft,
"Density Functional Theory Calculations of Molecular Charge Distributions and Chemical Reactivity Descriptors" in
"Density Functional Theory : A Bridge between Chemistry and Physics".
Proceedings of a Two Day International Symposium, P. Geerlings, F. De Proft, W. Langenaeker, Editors, VUB Press, Brussels, Belgium, 1999, p. 131-154.

S. Liu, F. De Proft, A. Nagy, R.G. Parr,
"Exchange Energy Density Functionals as Linear Combination of Homogeneous Functionals of the Density".
Adv. Q. Chem., Volume in honour of G. Del Re, 36, 77 (1999).

 

1998

F. Mendez, M. de L. Romero, F. De Proft, P. Geerlings,
"p-Phenolic Nucleophiles basicity and the ratio elimination-substitution in phenetyl bromide : a HSAB based theoretical study ".
J. Org. Chem., 63, 5774 (1998).

F. Mendez, J. Tamariz, P. Geerlings,
"1,3 dipolar addition reactions : a DFT and HSAB principle theoretical model approach".
J. Phys. Chem., A102, 6292 (1998).

M. Tafazoli, A. Baeten, P. Geerlings, M. Kirsch-Volders,
"In vitro mutagenicity and genotoxicity study of a number of short-chain chlorinated hydrocarbons using the micronucleus test and the alkaline single cell gel electrophoresis technique (comet assay) in human lymphocytes. A structure activity relationship (QSAR) analysis of the genotoxic and cytotoxic potential".
Mutagenesis, 13 , 115 (1998).

R. Willem, M. Biesemans, S. Damoun, P. Geerlings, E.R.T. Tiekink, P. Jaumier, B. Jousseaume,
"Coordination behaviour of w-Trichlorostannyl alcohols HO(CH2)nSnCl3 (n = 3-5) :
X ray diffraction, multinuclear NMR and AM1 quantumchemical studies".
Organometallics, 17, 90 (1998).

G. Van Lier, B. Safi, P. Geerlings,
"Charge delocalization in hydrofullerenes and substituted hydrofullerenes : effect of deprotonation".
J. Chem. Soc., Perkin Transactions II, 349-354 (1998).

W. Langenaeker, F. De Proft, P. Geerlings,
"Density Functional Theory based concepts in the quantum chemical study of zeolites and their interaction with small molecules".
Invited contribution to Recent Research Developments in Physical Chemistry, Vol.2, 1219-1238,Transworld Research Network, Trivandrum, India, 1998.

A. Baeten, D. Maes, P. Geerlings,
"Quantum Chemical Study of the Catalytic triad in Subtilisin : the influence of amino acid substitutions on enzymatic activity".
J. Theoret. Biol., 195, 27-40 (1998).

F. De Proft, P. Geerlings, S. Liu, R.G. Parr,
"Preliminary results of the variational calculation of the Global Hardness and the Fukui function via an Approximation to the Hardness Kernel : Introduction of a Gaussian Basis Set".
Polish J. Chem.(Invited contribution to the Volume in honour of W. Kolos), 72, 1737 (1998).

B. Safi, K. Choho, F. De Proft, P. Geerlings,
"Theoretical Study of the Effect of the Solvent on Functional Group Properties and on the Charge Distribution and Acidity of Alkyl Substituted Alcohols".
J. Phys. Chem., A102, 5253 (1998).

W. Langenaeker, F. De Proft, P. Geerlings,
"Ab initio and Density Functional Theory Study of the Geometry and Reactivity of Benzyne, 3-Fluoro-benzyne, 4-Fluoro-benzyne and 4,5-didehydropyrimidine".
J. Phys. Chem., A102, 5944 (1998).

G. Van Lier, P. Geerlings,
"Acidity and delocalization of C70 substituted hydrofullerenes : an ab initio quantum chemical study".
Chem. Phys. Lett., 289, 591-601 (1998).

W. Langenaeker, F. De Proft, F. Tielens, P. Geerlings,
"Calculation of Adsorption Energies of Molecules in Zeolite Cages. A Density Functional Approach".
Chem. Phys. Lett., 288, 628-634 (1998).

D. Gonnissen, W. Langenaeker, A. Hubin, P. Geerlings,
"A (surface enhanced) Raman Spectroscopy Study of the Adsorption of S2O2-3 and SCN- at a Silver Deposit".
J. Raman Spectroscopy, 29, 1031-1039 (1998).

F. De Proft, S. Liu, P. Geerlings,
"Calculation of the Nuclear Fukui Function and New Relations for Nuclear Softness and Hardness Kernels".
J. Chem. Phys., 108, 7549-7554 (1998).

R.K. Roy, S. Krishnamurti, S. Pal, P. Geerlings,
"Local Softness and Hardness based reactivity description for predicting intra- and intermolecular reactivity sequences : the carbonyl group".
J. Phys. Chem., A102, 3746 (1998).

G. Boon, F. De Proft, W. Langenaeker, P. Geerlings,
"The use of DFT based reactivity descriptors in molecular similarity calculations".
Chem. Phys. Lett., 295, 122-128 (1998).

R.K. Roy, F. De Proft, P. Geerlings,
"Site of protonation of aniline and substituted anilines in the gas phase : a study by the local HSAB concept".
J. Phys. Chem., A102, 7035 (1998).

R. Balawender, F. De Proft, L. Komorowski, P. Geerlings,
"Aromaticity and Antiaromaticity in Five-membered C4H4X Ring Systems with DFT based descriptors".
J. Phys. Chem.A, A102, 9912 (1998).

S. Liu, V. Karasiev, F. De Proft, R. López-Boado,
"Polynomial and Padé Representations of the Kinetic Component TC[r] of the Correlation Energy Density Fuctional".
Int. J. Quant. Chem., 69, 513 (1998).

 

1997

P. Geerlings, F. De Proft, W. Langenaeker,
"Acidity and Basicity : the role of Electronegativity, Hardness and Softness".
Invited contribution to "Density Functional Methods : applications in chemistry and materials science", M. Springborg Editor, John Wiley, New York, 1997, Chapter 2.

P. Geerlings, F. De Proft, W. Langenaeker
"DFT based descriptors of acidity and basicity in organic and inorganic systems".
Invited contribution to Developments in the Theory of Chemical Reactivity and Hetereogeneous Catalysis. Series : "Trends in Physical Chemistry", R. Schoonheydt Editor, Transworld Research Network, India, Chapter 1, p. 1-44, 1997.

F. De Proft, P. Geerlings,
"Contribution of the shape factor s(r) to atomic and molecular electronegativities".
J. Phys. Chem., A101, 5344 (1997).

S. Damoun, G. Van de Woude, F. Mendez, P. Geerlings,
"Local Softness as an indicator of regioselectivity in pericyclic reactions".
J. Phys. Chem.A, 101, 886 (1997).

J. Olivero, T. Gracia, P. Payares, R. Vivas, D. Diaz, E. Dara, P. Geerlings,
"Prediction of the Gas Chromatographic Retention Behavior of the Components of Ylang-Ylang Oil".
J. Pharm. Sci., 86, 625 (1997).

K. Choho, G. Van de Woude, G. Van Lier, P. Geerlings,
"An ab initio quantumchemical study on the structure, stability and polymerization of C28 and its derivatives".
J. Mol. Struct. (THEOCHEM), 417, 265-276 (1997).

G. Van Lier, B. Safi, P. Geerlings,
"Acidity of substituted hydrofullerenes : an ab initio quantum chemical study".
J. Phys. Chem. Solids, 58, 1719-1727 (1997).

F. De Proft, P. Geerlings,
"Calculation of ionization energies, electron affinities, electronegativities and hardnesses using density functional methods".
J. Chem. Phys., 106, 3270 (1997).

S. Damoun, W. Langenaeker, P. Geerlings,
"The study of Zeolite and Silanols : a study of the influence of size and softness of the global system on the electronegativity softness competition in halogenated model systems".
J. Phys. Chem., A101, 6951 (1997).

J.Cl. Peirs, F. De Proft, G. Baron, C. Van Alsenoy, P. Geerlings,
"Non empirical quantum chemical calculation of Henry and separation constants and heats of adsorption for diatomic gases in faujasite".
J. Chem. Soc., Chem. Commun., 531-532 (1997).

Y. Verbandt, H. Thienpont, I. Veretenicoff, P. Geerlings, G.L.A. Rikken,
"Origin of the saturation of the third order optical non linear response of one dimensional conjugated systems".
Chem. Phys. Lett., 270, 471-475 (1997).

G. Van Lier, F. De Proft, P. Geerlings,
"Cost effective calculation of molecular charge distributions and gasphase deprotonation energies using density functional methods".
Chem. Phys. Lett., 274, 396-404 (1997).

A.K. Chandra, P. Geerlings, M.T. Nguyen,
"On the asynchronism of isocyanide addition to dipolarophiles : application of local softness".
J. Org. Chem., 62, 6417 (1997).

F. De Proft, S. Liu, R.G. Parr,
"Chemical Potential, Hardness, Hardness and Softness Kernel and Local Hardness in the Isomorphic Ensemble of Density Functional Theory".
J. Chem. Phys., 107, 3000 (1997).

S. Liu, F. De Proft, R.G. Parr,
"Simplified Models of Hardness Kernel and Calculations of Global Hardness".
J. Phys. Chem., A101, 6991 (1997).

 

1996

W. Langenaeker, F. De Proft, P. Geerlings,
" Electron Correlation Effects on Fukui functions".
J. Mol. Struct.(THEOCHEM), 362, 175 (1996).

F. De Proft, C. Van Alsenoy, P. Geerlings,
"Ab initio study of endohedral complexes of C60, Si60 and Ge60, with Monoatomic Ions : Influence of Electrostatic effects and hardness".
J. Phys. Chem., 100, 7440 (1996).


Y. Verbandt, H. Thienpont, I. Veretenicoff, P. Geerlings
"Applied Properties of pyrrole oligomers : a coupled quantum oscillator approach".
Chem. Phys. Lett., 251, 47 (1996).

K. Choho, W. Langenaeker, G. Van de Woude, P. Geerlings,
"Local Softness and Hardness as Reactivity Descriptors of the Fullerenes C24 ® C76".
J. Mol. Struct. (THEOCHEM), 362, 305 (1996).

P. Geerlings, W. Langenaeker, F. De Proft, A. Baeten,
"Molecular Electrostatic Potentials vs. DFT descriptors of reactivity".
Invited contribution to "Molecular Electrostatic Potentials - Concepts and Applications", "Theoretical and Computational Chemistry" Volume 3,
J.S. Murray and K.D. Sen editors, Elsevier, Amsterdam, 1996, 587-617.

A. Baeten, F. De Proft, P. Geerlings,
"Proton affinity of Amino Acids : their interpretation with DFT based descriptors".
Int. J. Quantum Chemistry, 60 , 931 (1996)

K. Choho, G. Van Lier, G. Van de Woude, P. Geerlings,
"Acidity of hydrofullerenes : a quantum chemical study".
J. Chem. Soc., Perkin Transactions II, 1723 (1996).

M. Biesemans, R. Willem, S. Damoun, P. Geerlings, M. Lahcini, P. Jaumier,
B. Jouseaumne,
"Coordination behaviour of w-trichlorostannylalkyl acetates CH3COO(CH2)nSnCl3 in solution (n = 3-5) : a solution and solid state multidimensional NMR and AM1 quantum chemical study".
Organometallics, 15, 2237 (1996).

H. Toufar, K. Nulens, G.O.A. Janssens, W.J. Mortier, R. Schoonheydt, F. De Proft, P. Geerlings,
"Dependence of the hardness of atoms in molecules on environment : an ab initio study".
J. Phys. Chem., 100 , 15383 (1996).

F. De Proft, J.M.L. Martin, P. Geerlings,
"On the performance of DFT for describing atomic populations dipole moments and infrared intensities".
Chem. Phys. Lett., 250, 393-401 (1996)

P. Geerlings, F. De Proft, J.M.L. Martin
"DFT : concepts and techniques for studying molecular charge distributions and related properties".
Invited contribution to "Recent Developments and Applications of Modern Density Functional Theory", "Theoretical and Computational Chemistry", Volume 4, J.M. Seminario Editor, Elsevier, Amsterdam, 1996, 773-809.

F. De Proft, J.M.L. Martin, P. Geerlings,
"Calculation of Molecular Electrostatic Potentials and Fukui functions using density functional methods".
Chem. Phys. Lett., 256, 400-408 (1996).

F. De Proft, P. Geerlings,
"Ab initio and Density Functional Theory study of the Jahn Teller distortion in the silane radical cation".
Chem. Phys. Lett., 262, 782-788 (1996).

1995

Y. Verbandt, H. Thienpont, I. Veretenicoff, P. Geerlings, G.L.J.A. Rikken,
"Optical Respons of Conjugated Systems : Length Dependence and Conformation".
Non Linear Optics, 12, 75 (1995).

E. Tijskens, W.A. Viaene, P. Geerlings,
"The Ionic Model : Extension to spatial charge distributions, Derivation of an interaction potential for silica polymorphs".
Phys. Chem. Miner., 22 , 186 (1995).

W. Langenaeker, F. De Proft, P. Geerlings,
"The Development of Local Hardness - Related Reactivity Indices : Their Application in a Study of the SE at monosubstituted Benzenes within the HSAB context"
J. Phys.Chem ., 99 , 6424 (1995).

F. De Proft, W. Langenaeker, P. Geerlings,
"A non-empirical Electronegativity Equalization Scheme : theory and applications using isolated atom properties".
J. Mol. Struct. (THEOCHEM), 339, 45 (1995).

F. De Proft, W. Langenaeker, P. Geerlings,
"Acidity of First and Second Row Hydrides : effects of Electronegativity and Hardness".
Int. J. Quantum Chemistry, 55, 459 (1995).

F. De Proft, W. Langenaeker, P. Geerlings,
"Acidities of alkyl substituted alcohols : are alkyl groups electron donating or electron withdrawing ?".
Tetrahedron, 51, 4021 (1995).

A. Baeten, F. De Proft, P. Geerlings,
"Basicity of primary amines : a group properties based study of the importance of inductive (electronegativity, softness) and resonance effects".
Chem. Phys. Lett., 235, 17 (1995).

K. Choho, W. Langenaeker, G. Van de Woude, P. Geerlings,
"Reactivity of Fullerenes : Quantumchemical Descriptors vs. Curvature".
J. Mol. Struct. (Theochem), 338, 293 (1995). (Special Issue "120th Anniversary of the Tetrahedral Carbon Atom Concept - Invited Contribution).

S. Damoun, W. Langenaeker, G. Van de Woude, P. Geerlings,
"Acidity of halogenated alcohols and silanols : the competition of electronegativity and hardness in second and higher row atoms".
J. Phys. Chem, 99, 12151 (1995).

K.D. Sen, F. De Proft, P. Geerlings,
"Finite Basis Set Expansion and Electron Correlation Effects on the Atomic Shell. Structure from Average Local Electrostatic Potential Functions".
Chem. Phys. Lett., 247, 154 (1995).

1994

E. Tyskens, W.A. Viaene, P. Geerlings,
"The Ionic model : extension to spatial charge distributions".
Phys. Chem. Miner., 20, 601 (1994).

A. Baeten, F. De Proft, W. Langenaeker, P. Geerlings,
"On the use of density functional theory based descriptors for the interpretation of the influence of alkyl substitution on the basicity of amines".
J. Mol. Struct. (Theochem), 306, 203 (1994).

W. Langenaeker, F. De Proft, P. Geerlings,
"Limited Configuration Interaction Calculations of One Electron Properties : the Use of a Window".
J. Mol. Struct. (Theochem), 313, 283 (1994).

F. De Proft, S. Amira, K. Choho, P. Geerlings,
"Quantumchemical Study of the acidity of substituted acetic acids with density functional theory based descriptors".
J. Phys. Chem., 98 , 5227 (1994).

W. Langenaeker, N. Coussement, F. De Proft, P. Geerlings,
"Quantum Chemical Study of the Influence of Isomorphous Substitution on the Catalytic Acitivty of Zeolites : An Evaluation of Reactivity Indexes".
J. Phys. Chem., 98, 3010 (1994) .

Y. Verbandt, H. Thienpont, I. Veretenicoff, P. Geerlings, G.L.J.A. Rikken,
"Resonant Tunneling and the Optical Response of Conjugated Molecules".
Optics and Photonics News, Optics in "94", December 1994, p. 334.

F. De Proft, P. Geerlings,
"Influence of Electron Correlation on the shell structure of atoms".
Chem. Phys. Lett., 220, 405 (1994).

Y. Verbandt, H. Thienpondt, I. Veretenicoff, P. Geerlings, G.L.J.A. Rikken,
"Non linear Optical Properties of Conjugated oligomers : a Simple Model for Length dependence and Conformation".
IEEE Nonlinear Optics : Materials, Fundamentals and Applications, 1994, p. 102.

1993

F. De Proft, W. Langenaeker, P. Geerlings,
"Ab initio determination of substituent constants in a Density Functional Theory
formalism : calculation of intrinsic group electronegativity, hardness and softness"
J. Phys. Chem., 97, 1826 (1993).

1992

W. Langenaeker, K. Demel, P. Geerlings,
"Quantum Chemical Study of the Fukui Function as a Reactivity Index.Part 3. Nucleophilic addition at activated CC double bonds"
J. Mol. Struct. (Theochem) (Special Issue - 40th Anniversary of Coulson's Valence - invited contribution), 259, 317 (1992).

M. Tielemans, V. Aresckha, J. Colomer, R. Promel, W. Langenaeker, P. Geerlings,
"Reactivity of 2-t-butyl-4,5-didehydropyrimidine and electronic structure of the parent hetaryne"
Tetrahedron, 48, 10575 (1992).

1991

H.P. Figeys, P. Geerlings,
"Some Aspects of the Quantumchemical Interpretation of Integrated Intensities of Infrared Absorption Bands"
Review. Invited contribution. Published as Chapter 2 (p. 25-62) in Part 3 "Molecular Spectroscopy, Electronic Structure and Intramolecular Interactions" of the four volume series "Theoretical Models of Chemical Bonding", Z.B. Maksic, Editor, Springer Verlag. 1991.

W. Langenaeker, K. Demel, P. Geerlings,
"Quantum-Chemical Study of the Fukui Function as a Reactivity Index. Part 2 : Electrophilic Substitution on Mono-substituted Benzenes"
J. Mol. Struct. (Theochem) (Special issue - "Forty years of computational chemistry" - invited contribution), 234, 329 (1991).

1990

W. Langenaeker, M. De Decker, P. Raeymaekers, P. Geerlings,
"Quantumchemical study of the Fukui function as a reactivity index : probing the acidity of bridging hydroxyls in zeolite type model systems",
J. Mol. Struct., 207, 115 (1990).

1989

L.Uytterhoeven, W.J. Mortier, P. Geerlings,
"Charge distribution and effective electronegativity of alumino-phosphate frameworks : influence of the structure type",
J. Phys. Chem. Solids, 50, 479 (1989).

J. Bossaerts, F.C. Alderweireldt, P. Geerlings,
"Ab Initio quantumchemical study on the influence of methyl substitution on the redox behaviour of 1,4-dihydronicotinamides. Part 2 : The supermolecule approach",
Heterocycles, 29, 321 (1989)

1988

D. Berckmans, H.P. Figeys, P. Geerlings,
"Ab Initio and LMO Studies of the Integrated Intensities of Infrared Absorption Bands of Polyatomic Molecules. Part VI : The Formic Acid Monomers : Influence of isotopic substitution",
J. Phys. Chem., 87, 61 (1988).

D. Berckmans, H.P. Figeys, Y. Maréchal, P. Geerlings,
"Ab Initio and LMO Studies of the Integrated Intensities of Infrared Absorption Bands of Polyatomic Molecules. Part VII : The Formic Acid Dimers : influence of hydrogen bonding and isotopic substitution",
J. Phys. Chem., 87, 66 (1988).

P. Raeymaekers, H.P. Figeys, P. Geerlings,
"Ab Initio calculations of the Raman intensities of fundamental vibrations of polyatomic molecules, using the Improved Virtual Orbital technique",
J. Mol. Struct. (Theochem) (Special Issue : Six decades of the Hybridization Model - A tribute to Linus Pauling; invited contribution ), 169, 509 (1988).

M. Tielemans, R. Promel, P. Geerlings,
"Reactivity and electronic structure of a 4,5-didehydropyrimidine",
Tetrahedron Letters, 1687 (1988).

P. Raeymaekers, H.P. Figeys, P. Geerlings,
"Ab Initio calculations of static dipole polarizabilities using Improved Virtual Orbitals and symmetry adapted polarization functions. Part I : Theory and the H2O case study",
Mol. Phys., 65, 925 (1988).

P. Raeymaekers, H.P. Figeys, P. Geerlings,
"Ab Initio calculations of static dipole polarizabilities using Improved Virtual Orbitals and symmetry adapted polarization functions. Part II : Application to small and medium sized molecules",
Mol. Phys.,65, 945 (1988).

1987

D. Berckmans, H.P. Figeys, P. Geerlings,
"An ab initio "3.1" quantumchemical investigation and LMO interpretation of the integrated intensities of infrared absorption bands : NH3, NF3, PH3 and PF3",
J. Mol. Structure, Theochem., 149, 243 (1987).

K. Van Genechten, W.J. Mortier, P. Geerlings,
"Intrinsinc Framework Electronegativity : a novel concept in solid state chemistry",
J. Chem. Phys., 86, 5063 (1987).

J.D. Bossaerts, R.D. Dommisse, F.C. Alderweireldt, P. Geerlings,
"NMR Properties and Synthesis of Ring-methylated 1,4-dihydronicotinamides and the corresponding pyridinium salts. Correlation of NMR with ab initio STO-3G results",
J. Chem. Research, (S) 284 (1987), (M) 2360-2384 (1987).

1986

G. Vanermen, M. Van Beylen, S. Toppet, P. Geerlings,
"Quantumchemical Calculations and NMR Measurements on Benzyl-type carbanions. Part I : The Effect of an aromatic CH3O-substituent. (Resonance Saturation) and a-alkyl substitution",
J. Chem. Soc., Perkin Transactions II, 699 (1986).

G. Vanermen, M. Van Beylen, S. Toppet, P. Geerlings,
"Quantumchemical Calculations and NMR Measurements on benzyl-type carbanions. Part 2 : Influence of counter cations and interacting unsaturated systems",
J. Chem. Soc., Perkin Transactions II, 707 (1986).

G. Vanermen, M. Van Beylen, P. Geerlings,
"The dissocation behaviour of benzylalkali compounds in tetrahydrofuran : effect of counter cation, aromatic methoxy substitution and a-alkyl substitution",
J. Phys. Chem., 90, 603 (1986).

L. Buydens, D.L. Massart, P. Geerlings,
"Pharmacological activity of neuroleptic drugs and physicochemical, topological and quantumchemically calculated parameters : a QSAR Study",
Eur. J. Med. Chem., 21, 35 (1986).

H. Pepermans, C. Hoogzand, P. Geerlings,
"A Reinvestigation of the isomerization of alkyne dicobalt hexacarbonyl complexes by the perpendicular-to-parallel twist of the alkyne : influence of the induced carbonyl reorientations",
Journal of Organometallic Chemistry, 306, 395 (1986).

K. Van Genechten, W.J. Mortier, P. Geerlings,
"Framework Electronegativity : a novel concept in solid state chemistry",
J. Chem. Soc., Chemical Communications, 1278 (1986).

D. Berckmans, H.P. Figeys, P. Geerlings,
"Contact transformational and quantumchemical calculations of the integrated intensities of fundamental, first and second overtone, binary combination and difference infrared absorption band of the water molecule",
J. Mol. Structure, Theochem., 148, 81 (1986).

J. Bossaerts, F.C. Alderweireldt, P. Geerlings,
"Ab initio quantumchemical study on the influence of methyl substitution on the redox-behaviour of 1,4-dihydronicotinamides. Part 1. Unperturbed molecules and Perturbations towards a possible Transition State",
Heterocycles, 24, 2519 (1986).

1985

J. Datka, P. Geerlings, W.J. Mortier, P. Jacobs,
"Influence of the overall composition on the properties of zeolites.Part I : The framework : an infrared spectroscopic and quantumchemical study",
J. Phys. Chem., 89, 3483 (1985).

J. Datka, P. Geerlings, W.J. Mortier, P. Jacobs,
"Influence of the overall composition on the properties of zeolites. Part II : Framework hydroxyls : a quantumchemical study",
J. Phys. Chem., 89, 3488 (1985).

L. Buydens, D.L. Massart, P. Geerlings,
"Relationship between gaschromatographic behaviour and topological, physicochemical and quantumchemically calculated charge parameters for neuroleptica",
J. Chrom. Sci., 23, 304 (1985).

L. Buydens, D.L. Massart, P. Geerlings,
"Gaschromatographic Behaviour and Pharmacological Activity of Neuroleptica",
Anal. Chim. Acta, 174, 237 (1985).

1984

P. Geerlings, N. Tariel, A. Botrel, R. Lissilour, W.J. Mortier,
"Interaction of Surface hydroxyls with adsorbed molecules. A Quantum Chemical Study",
J. Phys. Chem., 88, 5752 (1984).

1983

L. Buydens, D.L. Massart, P. Geerlings,
"Prediction of Gaschromatographic Retention Indices with topological, physicochemical and quantumchemical parameters",
Anal. Chem., 55, 738 (1983).

1982

L. Buydens, D. Coomans, P. Geerlings, D.L. Massart,
"Computer Based Methods to Predict Gaschromatographic Retention Indices"
Fresensius Z. Anal. Chem., 311, 445 (1982).

1981

H.P. Figeys, P. Geerlings, D. Berckmans, C. Van Alsenoy,
"Ab Initio and LMO-Studies of the Integrated Intensities of Infrared Absorption Bands of Polyatomic Molecules. Part IV : The Complexes between Chloroform and three Aliphatic Nitriles (CH3CN, CCl3CN and HCCCN) ; Influence of Hydrogen Bonding on the CH and CN Infrared characteristics in Proton Donor and Acceptor Molecules",
J. Chem. Soc., Faraday Transactions II, 77, 721 (1981).

P. Geerlings,
"The Solvent Behaviour of the Intensity of the CºN Stretching Infrared Absorption Band : a LMO Rationalization",
J. Mol. Struct., 72, 295 (1981).

P. Geerlings, B.J. McClelland, W.J. Orville-Thomas,
"Vibrational Intensities and Bond Moments",
J. Chem. Soc., Faraday Transactions II, 77, 741 (1981).

H.P. Figeys, D. Berckmans, P. Geerlings,
"Ab Initio and LMO-Studies of the Integrated Intensities of Infrared Absorption Bands of Polyatomic Molecules. Part V : Minimal and Extended Basis Set Results for the Pyramidal AX3 Series (A = N, P ; X = H, F),
J. Chem. Soc., Faraday Transactions II, 77, 2091 (1981).

1980

C. Van Alsenoy, H.P. Figeys, P. Geerlings,
"A CDOE/INDO-LMO Study of the Nuclear Spin-Spin Coupling Constants between directly bonded C-H and C-C Atoms",
Theoret. Chim. Acta, 55, 87 (1980).

W.J. Mortier, P. Geerlings,
"A CNDO Study of the Site II and Site III in Faujasite Type Zeolites",
J. Phys. Chem., 84, 1982 (1980).

O. Denisoff, M. Van Damme, M. Hanocq, L. Molle, P. Geerlings, H.P. Figeys,
"Theoretical Study of Substituted Benzamides : Sulfonyl Group Effect",
Nouveau Journal de Chimie, 4, 345 (1980).

1979

H.P. Figeys, P. Geerlings, C. Van Alsenoy,
"Ab Initio and LMO Studies of the Integrated Intensities of Infrared Absorption Bands of Polyatomic Molecules ; Part I : Methods, Application to Cyanoacetylene and Comparison with Semi-Empirical All-Valence Theories",
J. Chem. Soc., Faraday Transactions II, 75, 528 (1979).

H.P. Figeys, P. Geerlings, C. Van Alsenoy,
"Ab Initio and LMO Studies of the Integrated Intensities of Infrared Absorption Bands of Polyatomic Molecules ; Part II : The Chloroacetonitriles",
J. Chem. Soc., Faraday Transactions II, 75, 542 (1979).

W.J. Mortier, P. Geerlings, C. Van Alsenoy, H.P. Figeys,
"A CNDO Study of the Electronic Structure of Faujasite Type Six-Rings as Influenced by the Placement of magnesium and by the Isomorphous Substitution of Aluminium for Silicon",
J. Phys. Chem., 83, 855 (1979).

H.P. Figeys, D. Berckmans, P. Geerlings,
"Ab Initio and LMO-Studies of the Integrated Intensities of Infrared Absorption Bands of Polyatomic Molecules ; Part III : NH3",
J. Mol. Struct., 57, 271 (1979).

P. Geerlings, D. Berckmans, H.P. Figeys,
"The influence of electrical and mechanical anharmonicity on the vibrational transition moments of diatomic and polyatomic molecules",
J. Mol. Struct., 57, 283 (1979).

C. Van Alsenoy, P. Geerlings, H.P. Figeys,
"A General Method for the Interpretation of Second Order Properties in Terms of Localized Orbitals",
Bull. Soc. Chim. Belg., 88, 197 (1979).

O. Denisoff, M. Van Damme, M. Hanocq, L. Molle, P. Geerlings, H.P. Figeys,
"Intramolecular H-bonds in Procainamide Drug Derivatives : a Theoretical Study",
Nouveau Journal de Chimie, 3, 561 (1979).

1978

H.P. Figeys, P. Geerlings, C. Van Alsenoy,
"Correlation Corrections to the Molecular Dipole Moment of Closed Shell Molecules via Møller-Plesset Perturbation Theory",
Bull. Soc. Chim. Belg., 87, 349 (1978).

 

1977

H.P. Figeys, P. Geerlings, C. Van Alsenoy,
"Rotational Invariance of INDO-Theories including d-Orbitals into the Basisset",
Int. J. Quantum Chemistry, XI, 705 (1977).

 

1976

H.P. Figeys, P. Geerlings, C. Van Alsenoy,
"On the Use of NDO-Approximate Wavefunctions in the Evaluation of Momentum Density and Radial Momentum Density Distributions in Polyatomic Molecules",
Theoret. Chim. Acta., 41, 335 (1976).

H.P. Figeys, P. Geerlings, C. Van Alsenoy,
"Iterative Variation of Charge Depending Atomic Orbital Exponents in Approximate Molecular All-Valence Electron Methods",
J. Chem. Soc., Faraday Transactions II, 72, 715 (1976).

L. Van Den Enden, H.J. Geise, H.P. Figeys, P. Geerlings, C. Van Alsenoy,
"A Gas-Phase Electron Diffraction and Ab Initio Quantummechanical Investigation into the Molecular Structure of Tricyclo (3.1.0.02,4) hexane",
J. Mol. Struct., 33, 69 (1976).

P. Geerlings, C. Van Alsenoy,
"A Relation between 73Ge Chemical Shifts and CNDO/2 Charges in Tetrahalogenogermanes",
J. Organometallic Chemistry, 117, 13 (1976).

 

1975


H.P. Figeys, P. Geerlings, C. Van Alsenoy,
"Orientational Invariance and Significance of Electron Densities obtained with Approximate All-Valence Electron Wave functions",
J. Chem. Soc., Faraday Transactions II, 71, 1375 (1975).

H.P. Figeys, P. Geerlings, C. Van Alsenoy,
"A self Consistent Field Molecular Orbital Theory with Intermediate Neglect of Differential Overlap based on the Atomic Valence State Concept",
Bull. Soc. Chim. Belg., 84, 145 (1975).

H.P. Figeys, P. Geerlings, P. Raeymaekers, G. Van Lommen, N. Defay,
"An INDO-LMO and 13C-NMR Study of the C-H Bonds in Tetracyclo-(3.2.0.02,7.04,6) heptane (Quadricyclane) and Tricyclo (3.1.0.02,4) hexane",
Tetrahedron, 31, 1731 (1975).

H.P. Figeys, P. Geerlings, P. Raeymaekers, C. Van Alsenoy,
"Approximate Charge Density Localization of Molecular Orbitals",
Theoret. Chim. Acta, 40, 253 (1975).

 

Back to top

Vrije Universiteit Brussel • Algemene Chemie • Pleinlaan 2 • 1050 Elsene • Tel.: 02/629.33.09 • Webmaster • 2009