Ghent University Academic Bibliography

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Bond Fukui indices: comparison of frozen molecular orbital and finite differences through Mulliken populations

Patrick Bultinck (UGent) , Sofie Van Damme (UGent) and Jose Andres Cedillo Ortiz (UGent)

(2013) JOURNAL OF COMPUTATIONAL CHEMISTRY. 34(28). p.2421-2429
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Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining

An Ghysels (UGent) , Benjamin T Miller, Frank C, IV Pickard and Bernard R Brooks

(2012) JOURNAL OF COMPUTATIONAL CHEMISTRY. 33(28). p.2250-2275
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Design and parameterization of a stochastic cellular automaton describing a chemical reaction

Pieter Van der Weeën (UGent) , Jan Baetens (UGent) and Bernard De Baets (UGent)

(2011) JOURNAL OF COMPUTATIONAL CHEMISTRY. 32(9). p.1952-1961
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Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices

Wouter Heyndrickx, Pedro Salvador, Patrick Bultinck (UGent) , Miquel Sola and Eduard Matito

(2011) JOURNAL OF COMPUTATIONAL CHEMISTRY. 32(3). p.386-395
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A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss

Dieter Ghillemijn (UGent) , Patrick Bultinck (UGent) , Dimitri Van Neck (UGent) and Paul W. Ayers

(2011) JOURNAL OF COMPUTATIONAL CHEMISTRY. 32(8). p.1561-1567
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Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density

Diederik Vanfleteren (UGent) , Dieter Ghillemijn (UGent) , Dimitri Van Neck (UGent) , Patrick Bultinck (UGent) , Michel Waroquier (UGent) and Paul W Ayers

(2011) JOURNAL OF COMPUTATIONAL CHEMISTRY. 32(16). p.3485-3496
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The use of time-averaged 3JHH restrained molecular dynamics (tar-MD) simulations for the conformational analysis of five-membered ring systems: methodology and applications

Pieter Hendrickx (UGent) , Francisco Corzana, Stefaan Depraetere, Dirk Tourwé, Koen Augustyns and José Martins (UGent)

(2010) JOURNAL OF COMPUTATIONAL CHEMISTRY. 31(3). p.561-572
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Comparative study of various normal mode analysis techniques based on partial Hessians

An Ghysels (UGent) , Veronique Van Speybroeck (UGent) , Ewald Pauwels (UGent) , Saron Catak (UGent) , Bernard R Brooks, Dimitri Van Neck (UGent) and Michel Waroquier (UGent)

(2010) JOURNAL OF COMPUTATIONAL CHEMISTRY. 31(5). p.994-1007
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Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons, II : proof of further non-locality

Stijn Fias (UGent) , Sofie Van Damme (UGent) and Patrick Bultinck (UGent)

(2010) JOURNAL OF COMPUTATIONAL CHEMISTRY. 31(12). p.2286-2293
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Application of MOLMAP approach for QSAR modeling of various biological activities using substituent electronic descriptors

Bahram Hemmateenejad, Ahmadreza Mehdipour (UGent) , Ramin Miri and Mojtaba Shamsipur

(2009) JOURNAL OF COMPUTATIONAL CHEMISTRY. 30(13). p.2001-2009

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Academic Bibliography

Bond Fukui indices: comparison of frozen molecular orbital and finite differences through Mulliken populations

Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining

Design and parameterization of a stochastic cellular automaton describing a chemical reaction

Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices

A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss

Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density

The use of time-averaged 3JHH restrained molecular dynamics (tar-MD) simulations for the conformational analysis of five-membered ring systems: methodology and applications

Comparative study of various normal mode analysis techniques based on partial Hessians

Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons, II : proof of further non-locality

Application of MOLMAP approach for QSAR modeling of various biological activities using substituent electronic descriptors

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