Theo dõi
Patrick Bultinck
Patrick Bultinck
Ghent University - UGent
Email được xác minh tại UGent.be - Trang chủ
Tiêu đề
Trích dẫn bởi
Trích dẫn bởi
Năm
Critical analysis and extension of the Hirshfeld atoms in molecules
P Bultinck, C Van Alsenoy, PW Ayers, R Carbó-Dorca
The Journal of chemical physics 126 (14), 2007
7982007
Multicenter bond indices as a new measure of aromaticity in polycyclic aromatic hydrocarbons
P Bultinck, R Ponec, S Van Damme
Journal of physical organic chemistry 18 (8), 706-718, 2005
4902005
Computational medicinal chemistry for drug discovery
P Bultinck, H De Winter, W Langenaeker, JP Tollenare
CRC Press, 2003
2572003
A new mean-field method suitable for strongly correlated electrons: Computationally facile antisymmetric products of nonorthogonal geminals
PA Limacher, PW Ayers, PA Johnson, S De Baerdemacker, D Van Neck, ...
Journal of chemical theory and computation 9 (3), 1394-1401, 2013
2202013
A confidence level algorithm for the determination of absolute configuration using vibrational circular dichroism or Raman optical activity
E Debie, E De Gussem, RK Dukor, W Herrebout, LA Nafie, P Bultinck
ChemPhysChem 12 (8), 1542-1549, 2011
2192011
Electron delocalization and aromaticity in linear polyacenes: atoms in molecules multicenter delocalization index
P Bultinck, M Rafat, R Ponec, B Van Gheluwe, R Carbo-Dorca, P Popelier
The Journal of Physical Chemistry A 110 (24), 7642-7648, 2006
2192006
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), 2007
2142007
The electronegativity equalization method I: Parametrization and validation for atomic charge calculations
P Bultinck, W Langenaeker, P Lahorte, F De Proft, P Geerlings, ...
The Journal of Physical Chemistry A 106 (34), 7887-7894, 2002
1812002
Uniqueness and basis set dependence of iterative Hirshfeld charges
P Bultinck, PW Ayers, S Fias, K Tiels, C Van Alsenoy
Chemical physics letters 444 (1-3), 205-208, 2007
1712007
Critical analysis of the local aromaticity concept in polyaromatic hydrocarbons
P Bultinck
Faraday Discussions 135, 347-365, 2007
1702007
The electronegativity equalization method II: applicability of different atomic charge schemes
P Bultinck, W Langenaeker, P Lahorte, F De Proft, P Geerlings, ...
The Journal of Physical Chemistry A 106 (34), 7895-7901, 2002
1592002
Analyzing toxicity through electrophilicity
DR Roy, U Sarkar, PK Chattaraj, A Mitra, J Padmanabhan, ...
Molecular diversity 10, 119-131, 2006
1512006
Information-theoretic approaches to atoms-in-molecules: Hirshfeld family of partitioning schemes
F Heidar-Zadeh, PW Ayers, T Verstraelen, I Vinogradov, ...
The Journal of Physical Chemistry A 122 (17), 4219-4245, 2017
1462017
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
1432009
Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds
F Feixas, J Vandenbussche, P Bultinck, E Matito, M Solà
Physical Chemistry Chemical Physics 13 (46), 20690-20703, 2011
1392011
Negative Fukui functions: New insights based on electronegativity equalization
P Bultinck, R Carbó-Dorca, W Langenaeker
© Journal of Chemical Physics, 2003, vol. 118, núm. 10, p. 4349-4356, 2003
1372003
Efficient description of strongly correlated electrons with mean-field cost
K Boguslawski, P Tecmer, PW Ayers, P Bultinck, S De Baerdemacker, ...
Physical Review B 89 (20), 201106, 2014
1292014
Molecular quantum similarity: theory and applications
P Bultinck, X Gironés, R Carbó‐Dorcaz
Reviews in computational chemistry 21, 127-207, 2005
1282005
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
1252006
Six questions on topology in theoretical chemistry
PL Ayers, RJ Boyd, P Bultinck, M Caffarel, R Carbó-Dorca, M Causá, ...
Computational and Theoretical Chemistry 1053, 2-16, 2015
1202015
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