The Significance of Parameters in Charge Equilibration Models
Verstraelen, T, Bultinck, P, Van Speybroeck, V, Ayers, P. W, Van Neck, D, Waroquier, M
Published in Journal of chemical theory and computation (14.06.2011)
Published in Journal of chemical theory and computation (14.06.2011)
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Journal Article
Analyzing toxicity through electrophilicity
Roy, D R, Sarkar, U, Chattaraj, P K, Mitra, A, Padmanabhan, J, Parthasarathi, R, Subramanian, V, Van Damme, S, Bultinck, P
Published in Molecular diversity (01.05.2006)
Published in Molecular diversity (01.05.2006)
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Journal Article
The Electronegativity Equalization Method II: Applicability of Different Atomic Charge Schemes
Bultinck, P, Langenaeker, W, Lahorte, P, De Proft, F, Geerlings, P, Van Alsenoy, C, Tollenaere, J. P
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.08.2002)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.08.2002)
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Journal Article
The Electronegativity Equalization Method I: Parametrization and Validation for Atomic Charge Calculations
Bultinck, P, Langenaeker, W, Lahorte, P, De Proft, F, Geerlings, P, Waroquier, M, Tollenaere, J. P
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.08.2002)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.08.2002)
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Journal Article
QSAR analysis of salicylamide isosteres with the use of quantum chemical molecular descriptors
Doležal, R., Van Damme, S., Bultinck, P., Waisser, K.
Published in European journal of medicinal chemistry (01.02.2009)
Published in European journal of medicinal chemistry (01.02.2009)
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Journal Article
High-Speed Calculation of AIM Charges through the Electronegativity Equalization Method
Bultinck, P, Vanholme, R, Popelier, P. L. A, De Proft, F, Geerlings, P
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (18.11.2004)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (18.11.2004)
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Journal Article
An atom counting strategy towards analyzing the biological activity of sex hormones
Roy, D.R., Pal, N., Mitra, A., Bultinck, P., Parthasarathi, R., Subramanian, V., Chattaraj, P.K.
Published in European journal of medicinal chemistry (01.11.2007)
Published in European journal of medicinal chemistry (01.11.2007)
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Journal Article
Determination of the Stereochemistry of 3-Hydroxymethyl-2,3-dihydro-[1,4]dioxino[2,3-b]- pyridine by Vibrational Circular Dichroism and the Effect of DFT Integration Grids
Kuppens, T, Langenaeker, W, Tollenaere, J. P, Bultinck, P
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (30.01.2003)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (30.01.2003)
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Journal Article
Study of ion/molecule reactions of atmospherically important negative ions with methane sulfonic acid
Schoon, N, Amelynck, C, Bultinck, P, Arijs, E
Published in International journal of mass spectrometry (01.12.2002)
Published in International journal of mass spectrometry (01.12.2002)
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Journal Article
FA-SIFT study of the reactions of H3O+·(H2O)n (n=0, 1, 2), NO+ and O2+ with the terpenoid aldehydes citral, citronellal and myrtenal and their alcohol analogues
Amelynck, C., Mees, B., Schoon, N., Bultinck, P.
Published in International journal of mass spectrometry (15.03.2015)
Published in International journal of mass spectrometry (15.03.2015)
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Journal Article
Multicenter bond indices as a new measure of aromaticity in polycyclic aromatic hydrocarbons
Bultinck, Patrick, Ponec, Robert, Van Damme, Sofie
Published in Journal of physical organic chemistry (01.08.2005)
Published in Journal of physical organic chemistry (01.08.2005)
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Journal Article
FA-SIFT study of the reactions of H3O+·(H2O) (n= 0, 1, 2), NO+ and O2+ with the terpenoid aldehydes citral, citronellal and myrtenal and their alcohol analogues
Amelynck, C., Mees, B., Schoon, N., Bultinck, P.
Published in International journal of mass spectrometry (01.03.2015)
Published in International journal of mass spectrometry (01.03.2015)
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Journal Article
The Hirshfeld-I method: atoms in molecules and chemical bonding perspective
Bultinck, P.
Published in Acta crystallographica. Section A, Foundations of crystallography (22.08.2011)
Published in Acta crystallographica. Section A, Foundations of crystallography (22.08.2011)
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Journal Article
Absolute configuration of the antimalarial erythro-mefloquine – vibrational circular dichroism and X-ray diffraction studies of mefloquine and its thiourea derivative
Kohout, M., Vandenbussche, J., Roller, A., Tůma, J., Bogaerts, J., Bultinck, P., Herrebout, W., Lindner, W.
Published in RSC advances (2016)
Published in RSC advances (2016)
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Journal Article
More insight in multiple bonding with valence bond theory
Hendrickx, K., Braida, B., Bultinck, P., Hiberty, P.C.
Published in Computational and theoretical chemistry (01.02.2015)
Published in Computational and theoretical chemistry (01.02.2015)
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Journal Article