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Patrick Bultinck
Patrick Bultinck
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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), 144111, 2007
6352007
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
3992005
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
2012006
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
1792011
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
1712013
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
1682007
Computational medicinal chemistry for drug discovery
P Bultinck, H De Winter, W Langenaeker, JP Tollenare
CRC Press, 2003
1622003
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
1612002
Critical analysis of the local aromaticity concept in polyaromatic hydrocarbons
P Bultinck
Faraday Discussions 135, 347-365, 2007
1522007
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
1472007
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
1442002
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
1242009
Negative Fukui functions: New insights based on electronegativity equalization
P Bultinck, R Carbó-Dorca, W Langenaeker
The Journal of chemical physics 118 (10), 4349-4356, 2003
1242003
Analyzing toxicity through electrophilicity
DR Roy, U Sarkar, PK Chattaraj, A Mitra, J Padmanabhan, ...
Molecular diversity 10 (2), 119-131, 2006
1172006
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
1142011
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
1122008
Molecular quantum similarity: theory and applications
P Bultinck, X Gironés, R Carbó‐Dorcaz
Reviews in computational chemistry 21, 127-207, 2005
1082005
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
1022006
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
1002015
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
982008
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Artículos 1–20