Stijn Fias
Stijn Fias
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General discussion
P Bultinck, S Fias, M SOLA, VAN LENTHE
Faraday Discussions 135, 367-401, 2007
155*2007
Critical thoughts on computing atom condensed Fukui functions
P Bultinck, S Fias, C Van Alsenoy, PW Ayers, R Carbó-Dorca
The Journal of chemical physics 127 (3), 034102, 2007
1492007
Uniqueness and basis set dependence of iterative Hirshfeld charges
P Bultinck, PW Ayers, S Fias, K Tiels, C Van Alsenoy
Chemical physics letters 444 (1), 205-208, 2007
1322007
Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges
S Van Damme, P Bultinck, S Fias
Journal of Chemical Theory and Computation 5 (2), 334-340, 2009
1162009
Conceptual DFT: chemistry from the linear response function
P Geerlings, S Fias, Z Boisdenghien, F De Proft
Chemical Society Reviews 43 (14), 4989-5008, 2014
1072014
Correlation of Delocalization Indices and Current‐Density Maps in Polycyclic Aromatic Hydrocarbons
S Fias, PW Fowler, JL Delgado, U Hahn, P Bultinck
Chemistry-A European Journal 14 (10), 3093-3099, 2008
1022008
Local aromaticity in polycyclic aromatic hydrocarbons: Electron delocalization versus magnetic indices
P Bultinck, S Fias, R Ponec
Chemistry-A European Journal 12 (34), 8813-8818, 2006
922006
Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons
S Fias, S Van Damme, P Bultinck
Journal of computational chemistry 29 (3), 358-366, 2008
912008
Aromaticity in heterocyclic analogues of benzene: comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics
IV Omelchenko, OV Shishkin, L Gorb, J Leszczynski, S Fias, P Bultinck
Physical Chemistry Chemical Physics 13 (46), 20536-20548, 2011
642011
Electronic Structure and Aromaticity of Graphene Nanoribbons
FJ Martín‐Martínez, S Fias, G Van Lier, F De Proft, P Geerlings
Chemistry-A European Journal 18 (20), 6183-6194, 2012
622012
Woodward-Hoffmann rules in density functional theory: Initial hardness response
F De Proft, PW Ayers, S Fias, P Geerlings
The Journal of chemical physics 125 (21), 214101, 2006
562006
Spin-polarized conceptual density functional theory study of the regioselectivity in the [2+ 2] photocycloaddition of enones to substituted alkenes
F De Proft, S Fias, C Van Alsenoy, P Geerlings
The Journal of Physical Chemistry A 109 (28), 6335-6343, 2005
472005
Multidimensionality of delocalization indices and nucleus‐independent chemical shifts in polycyclic aromatic hydrocarbons II: Proof of further nonlocality
S Fias, S Van Damme, P Bultinck
Journal of Computational Chemistry 31 (12), 2286-2293, 2010
462010
Generalized Polansky index as an aromaticity measure in polycyclic aromatic hydrocarbons
P Bultinck, R Ponec, A Gallegos, S Fias, S Van Damme, R Carbó-Dorcaa
Croatica chemica acta 79 (3), 363-371, 2006
382006
Fast and accurate predictions of covalent bonds in chemical space
KYS Chang, S Fias, R Ramakrishnan, OA von Lilienfeld
The Journal of Chemical Physics 144 (17), 174110, 2016
362016
Fast and accurate predictions of covalent bonds in chemical space
KYS Chang, S Fias, R Ramakrishnan, OA von Lilienfeld
The Journal of chemical physics 144 (17), 174110, 2016
362016
Chemical transferability of functional groups follows from the nearsightedness of electronic matter
S Fias, F Heidar-Zadeh, P Geerlings, PW Ayers
Proceedings of the National Academy of Sciences 114 (44), 11633-11638, 2017
332017
Enhancing the conductivity of molecular electronic devices
T Stuyver, S Fias, F De Proft, P Geerlings, Y Tsuji, R Hoffmann
The Journal of Chemical Physics 146 (9), 092310, 2017
332017
How does aromaticity rule the thermodynamic stability of hydroporphyrins?
N Otero, S Fias, S Radenković, P Bultinck, AM Graña, M Mandado
Chemistry-A European Journal 17 (11), 3274-3286, 2011
332011
Back of the Envelope Selection Rule for Molecular Transmission: A Curly Arrow Approach
T Stuyver, S Fias, F De Proft, P Geerlings
The Journal of Physical Chemistry C 119 (47), 26390-26400, 2015
312015
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