Cover Gallery




T. Stuyver, Z. Tao, T. Yuta, S. Fias,P. Geerlings, F. De Proft,
" Captodative Substitution: A Strategy for Enhancing the Conductivity of Molecular Electronic Devices”
J. Phys. Chem C. , 122 , 3194, 2018 Abstr. + COVER


F. De Vleeschouwer, P. Geerlings and F. De Proft
"Molecular Property Optimizations with Boundary Conditions through the Best First Search Scheme."
ChemPhysChem, 17, 1414, 2016 cover Abstr.

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

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., 16, 4845, 2014 Cover Profile

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.


 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.


F.J. Martin-Martinez, S. Fias, G. Van Lier, F. De Proft, P. Geerlings,
"Electronic Structure and Aromaticy of Graphene Nanoribbons"
Chem. Eur. J., 18, 6183, (2012) 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) Abstr.



A. Vlandas, C.P. Ewels, G. Van Lier, “Controlling fullerene addition sequences, regioselectivity and magic numbers via metal encapsulation.”
Chem. Comm., 47(25), 7051-7053, (2011) 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."
J. Phys. Chem. B, 114, 9173, (2010) Abstr



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




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




N. Sablon, F. De Proft, P. Geerlings, D. J. Tozer, "On the Position of the Potential Wall in DFT Temporary Anion Calculations", Phys. Chem. Chem. Phys. 9, 588 (2007).




Proceedings of the Tenth International Conference on the Applications of Density Functional Theory in Chemistry and Physics, Int. J. Quantum Chem. 101 (2005).




K. Vanommeslaeghe, C. Van Alsenoy, F. De Proft, J.C. Martins, D. Tourwe, P. Geerlings, "Ab initio study of the binding of Trichostatin A (TSA) in the active site of Histone Deacetylase Like Protein (HDLP)", Org. Biomol. Chem. 1, 2951 (2003).




V. Van Doren, C. Van Alsenoy, P. Geerllings, Editors, "Density Functional Theory and its Applications to Materials", Proceedings of the International Conference on Density Functional Theory and its Applications to Materials, American Institute of Physics, 2001, ISBN 0-7354-0016-4.




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.



P. Geerlings, Editor, "Spiegelsymmetrie in de natuur", VUB Press, Brussels, Belgium, 127 pp., 1998, ISBN, 90-5487-179-2.


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