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101

Influence of Atoms-in-Molecules Methods on Shared-Electron Distribution Indices and Domain-Averaged Fermi Holes †

Bultinck, Patrick, Cooper, David L., Ponec, Robert

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.96 MB

english, 2010

102

Negative Fukui functions: New insights based on electronegativity equalization

Bultinck, Patrick, Carbó-Dorca, Ramon, Langenaeker, Wilfried

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 349 KB

english, 2003

103

Distribution of cell replication and apoptosis in atherosclerotic plaques of cholesterol-fed rabbits

Mark M. Kockx, Guido R.Y. De Meyer, Johannes Muhring, Hidde Bult, Jozef Bultinck, Arnold G. Herman

Journal:

Atherosclerosis

Year:

1996

Language:

english

File:

PDF, 7.89 MB

english, 1996

104

Reply to ‘comment on “extending Hirshfeld-I to bulk and periodic materials”’

Vanpoucke, Danny E. P., Van Driessche, Isabel, Bultinck, Patrick

Journal:

Journal of Computational Chemistry

Year:

2013

Language:

english

File:

PDF, 265 KB

english, 2013

105

A size-consistent approach to strongly correlated systems using a generalized antisymmetrized product of nonorthogonal geminals

Paul A. Johnson, Paul W. Ayers, Peter A. Limacher, Stijn De Baerdemacker, Dimitri Van Neck, Patrick Bultinck

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 471 KB

english, 2013

106

Determination of absolute configuration via vibrational circular dichroism

Tom Kuppens, Patrick Bultinck, Wilfried Langenaeker

Journal:

Drug Discovery Today: Technologies

Year:

2004

Language:

english

File:

PDF, 233 KB

english, 2004

107

A patient with testis seminoma sarcoidosis, and neutropenic enterocolitis

Robert Colebunders, Josef Bultinck, Jean Servais, Louis Denis

Journal:

Human Pathology

Year:

1984

Language:

english

File:

PDF, 906 KB

english, 1984

108

Interplay Between Hydrogen Bond Formation and Multicenter π-Electron Delocalization: Intermolecular Hydrogen Bonds

Lenain, Pieterjan, Mandado, Marcos, Mosquera, Ricardo A., Bultinck, Patrick

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 163 KB

english, 2008

109

Reactive sputter deposition of TiN x films, simulated with a particle-in-cell/Monte Carlo collisions model

Bultinck, E, Mahieu, S, Depla, D, Bogaerts, A

Journal:

New Journal of Physics

Year:

2009

Language:

english

File:

PDF, 1.48 MB

english, 2009

110

The Significance of Parameters in Charge Equilibration Models

Verstraelen, T., Bultinck, P., Van Speybroeck, V., Ayers, P. W., Van Neck, D., Waroquier, M.

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 4.78 MB

english, 2011

111

Structure and stability of cyclic peptide based nanotubes: a molecular dynamics study of the influence of amino acid composition

Vijayaraj, Ramadoss, Van Damme, Sofie, Bultinck, Patrick, Subramanian, Venkatesan

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.47 MB

english, 2012

112

Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms

Van Aggelen, Helen, Bultinck, Patrick, Verstichel, Brecht, Van Neck, Dimitri, Ayers, Paul W.

Journal:

Physical Chemistry Chemical Physics

Year:

2009

Language:

english

File:

PDF, 950 KB

english, 2009

113

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.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 363 KB

english, 2003

114

Determination of the Absolute Configuration of Three as -Hydrindacene Compounds by Vibrational Circular Dichroism

Kuppens, T., Vandyck, K., Van der Eycken, J., Herrebout, W., van der Veken, B. J., Bultinck, P.

Journal:

Journal of Organic Chemistry

Year:

2005

Language:

english

File:

PDF, 536 KB

english, 2005

115

The Fukui matrix: a simple approach to the analysis of the Fukui function and its positive character

Bultinck, Patrick, Clarisse, Dorien, Ayers, Paul W., Carbo-Dorca, Ramon

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.19 MB

english, 2011

116

Aromaticity of Closed-Shell Charged Polybenzenoid Hydrocarbons

Ramos-Berdullas, Nicolás, Radenković, Slavko, Bultinck, Patrick, Mandado, Marcos

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.27 MB

english, 2013

117

Coulomb and Overlap Self-Similarities: A Comparative Selectivity Analysis of Structure−Function Relationships for Auxin−like Molecules

Ferro, Noel, Gallegos, Ana, Bultinck, Patrick, Jacobsen, Hans-Jörg, Carbó-Dorca, Ramón, Reinard, Thomas

Journal:

Journal of Chemical Information and Modeling

Year:

2006

Language:

english

File:

PDF, 1.15 MB

english, 2006

118

Interplay between Hydrogen-Bond Formation and Multicenter π-Electron Delocalization: Intramolecular Hydrogen Bonds

Lenain, Pieterjan, Mandado, Marcos, Mosquera, Ricardo A., Bultinck, Patrick

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 157 KB

english, 2008

119

Aromaticity in heterocyclic analogues of benzene: comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics

Omelchenko, Irina V., Shishkin, Oleg V., Gorb, Leonid, Leszczynski, Jerzy, Fias, Stijn, Bultinck, Patrick

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.15 MB

english, 2011

120

Quantum Similarity Superposition Algorithm (QSSA): A Consistent Scheme for Molecular Alignment and Molecular Similarity Based on Quantum Chemistry

Bultinck, P., Kuppens, T., Girones, X., Carbo-Dorca, R.

Journal:

Journal of Chemical Information and Modeling

Year:

2003

Language:

english

File:

PDF, 80 KB

english, 2003

121

Enantio- and diastereoselective palladium catalysed arylative and vinylative allene carbocyclisation cascades

Li, Meiling, Hawkins, Alison, Barber, David M., Bultinck, Patrick, Herrebout, Wouter, Dixon, Darren J.

Journal:

Chemical Communications

Year:

2013

Language:

english

File:

PDF, 1.05 MB

english, 2013

122

Bond fukui indices: Comparison of frozen molecular orbital and finite differences through mulliken populations

Bultinck, Patrick, Van Damme, Sofie, Cedillo, Andrés

Journal:

Journal of Computational Chemistry

Year:

2013

Language:

english

File:

PDF, 205 KB

english, 2013

123

Performance of DFT Methods in Momentum Space: Quantum Similarity Measures versus Moments of Momentum

Vandenbussche, Jelle, Acke, Guillaume, Bultinck, Patrick

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 3.78 MB

english, 2013

124

Partitioning of the molecular density matrix over atoms and bonds

Vanfleteren, Diederik, Van Neck, Dimitri, Bultinck, Patrick, Ayers, Paul W., Waroquier, Michel

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 851 KB

english, 2010

125

Removal of the Pyridine Directing Group from α-Substituted N -(Pyridin-2-yl)piperidines Obtained via Directed Ru-Catalyzed sp 3 C–H Functionalization

Smout, Veerle, Peschiulli, Aldo, Verbeeck, Stefan, Mitchell, Emily A., Herrebout, Wouter, Bultinck, Patrick, Vande Velde, Christophe M. L., Berthelot, Didier, Meerpoel, Lieven, Maes, Bert U. W.

Journal:

Journal of Organic Chemistry

Year:

2013

Language:

english

File:

PDF, 717 KB

english, 2013

126

Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground States

Bultinck, Patrick, Cardenas, Carlos, Fuentealba, Patricio, Johnson, Paul A., Ayers, Paul W.

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 1.94 MB

english, 2013

127

Exact ionization potentials from wavefunction asymptotics: The extended Koopmans’ theorem, revisited

Vanfleteren, Diederik, Van Neck, Dimitri, Ayers, Paul W., Morrison, Robert C., Bultinck, Patrick

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 566 KB

english, 2009

128

Electron Momentum Spectroscopy of 1-Butene: A Theoretical Analysis Using Molecular Dynamics and Molecular Quantum Similarity

Shojaei, S. H. Reza, Vandenbussche, Jelle, Deleuze, Michael S., Bultinck, Patrick

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 3.73 MB

english, 2013

129

Mechanistic and Chiroptical Studies on the Desulfurization of Epidithiodioxopiperazines Reveal Universal Retention of Configuration at the Bridgehead Carbon Atoms

Cherblanc, Fanny L., Lo, Ya-Pei, Herrebout, Wouter A., Bultinck, Patrick, Rzepa, Henry S., Fuchter, Matthew J.

Journal:

Journal of Organic Chemistry

Year:

2013

Language:

english

File:

PDF, 1.70 MB

english, 2013

130

Nitric oxide production by endotoxin preparations in TLR4-deficient mice

Cauwels, Anje, Bultinck, Jennyfer, De Zwaef, Renske, Vandendriessche, Benjamin, Magez, Stefan, Brouckaert, Peter

Journal:

Year:

2014

Language:

english

File:

PDF, 1.73 MB

english, 2014

131

Comparative Study of Aromaticity in Tetraoxa[8]circulenes

Radenković, Slavko, Gutman, Ivan, Bultinck, Patrick

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.82 MB

english, 2012

132

How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States

Bultinck, Patrick, Cardenas, Carlos, Fuentealba, Patricio, Johnson, Paul A., Ayers, Paul W.

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 3.03 MB

english, 2014

133

Characterization of an Ar/O 2 magnetron plasma by a multi-species Monte Carlo model

Bultinck, E, Bogaerts, A

Journal:

Plasma Sources Science and Technology

Year:

2011

Language:

english

File:

PDF, 967 KB

english, 2011

134

Particle-in-cell/Monte Carlo collisions treatment of an Ar/O 2 magnetron discharge used for the reactive sputter deposition of TiO x films

Bultinck, E, Bogaerts, A

Journal:

New Journal of Physics

Year:

2009

Language:

english

File:

PDF, 2.54 MB

english, 2009

135

Behavior of electrons in a dual-magnetron sputter deposition system: a Monte Carlo model

Yusupov, M, Bultinck, E, Depla, D, Bogaerts, A

Journal:

New Journal of Physics

Year:

2011

Language:

english

File:

PDF, 1.80 MB

english, 2011

136

Can the electronegativity equalization method predict spectroscopic properties?

Verstraelen, T., Bultinck, P.

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2015

Language:

english

File:

PDF, 444 KB

english, 2015

137

Axially chiral BODIPYs

Lerrick, Reinner I., Winstanley, Thomas P. L., Haggerty, Karen, Wills, Corinne, Clegg, William, Harrington, Ross W., Bultinck, Patrick, Herrebout, Wouter, Benniston, Andrew C., Hall, Michael J.

Journal:

Chemical Communications

Year:

2014

Language:

english

File:

PDF, 1.04 MB

english, 2014

138

Efficient description of strongly correlated electrons with mean-field cost

Boguslawski, Katharina, Tecmer, Paweł, Ayers, Paul W., Bultinck, Patrick, De Baerdemacker, Stijn, Van Neck, Dimitri

Journal:

Physical Review B

Year:

2014

Language:

english

File:

PDF, 235 KB

english, 2014

139

NOTES, COMMENTS AND ABSTRACTS

De Cooman, B.C., Dillen, H., Storms, H., Bultinck, I., Buysse, P., Ritchie, I.G., Kuhn, M., Fiorucci, M.

Journal:

Year:

1940

Language:

english

File:

PDF, 580 KB

english, 1940

140

N ageing in aluminized steel sheet: an industrial application of high frequency internal friction measurements to point defect—interface interactions

De Cooman, B.C., Dillen, H., Storms, H., Bultinck, I., Buysse, P., Ritchie, I.G., Kuhn, M., Fiorucci, M.

Journal:

Journal of Alloys and Compounds

Year:

1994

Language:

english

File:

PDF, 416 KB

english, 1994

141

LACTESCENT ASCITES AND ATROPHIC CIRRHOSIS OF THE LIVER.

De Cooman, B.C., Dillen, H., Storms, H., Bultinck, I., Buysse, P., Ritchie, I.G., Kuhn, M., Fiorucci, M.

Journal:

Year:

1902

Language:

english

File:

PDF, 182 KB

english, 1902

142

On induced current density in the perylene/bisanthrene homologous series

Radenković, Slavko, Bultinck, Patrick, Gutman, Ivan, Ðurđević, Jelena

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 1.50 MB

english, 2012

143

Statistical Validation of Absolute Configuration Assignment in Vibrational Optical Activity

Vandenbussche, Jelle, Bultinck, Patrick, Przybył, Anna K., Herrebout, Wouter A.

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 1.81 MB

english, 2013

144

: Disordered fluorite versus pyrochlore structure

Vanpoucke, D. E. P., Bultinck, P., Cottenier, S., Van Speybroeck, V., Van Driessche, I.

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 518 KB

english, 2011

145

Tribenzotriquinacene Receptors for C 60 Fullerene Rotors: Towards C 3 Symmetrical Chiral Stators for Unidirectionally Operating Nanoratchets

Bredenkötter, Björn, Grzywa, Maciej, Alaghemandi, Mohammad, Schmid, Rochus, Herrebout, Wouter, Bultinck, Patrick, Volkmer, Dirk

Journal:

Chemistry - A European Journal

Year:

2014

Language:

english

File:

PDF, 1.13 MB

english, 2014

146

Stereochemistry of the Tadalafil Diastereoisomers: A Critical Assessment of Vibrational Circular Dichroism, Electronic Circular Dichroism, and Optical Rotatory Dispersion

Qiu, Shi, De Gussem, Ewoud, Abbaspour Tehrani, Kourosch, Sergeyev, Sergey, Bultinck, Patrick, Herrebout, Wouter

Journal:

Journal of Medicinal Chemistry

Year:

2013

Language:

english

File:

PDF, 3.73 MB

english, 2013

147

Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals

Limacher, Peter A., Ayers, Paul W., Johnson, Paul A., De Baerdemacker, Stijn, Neck, Dimitri Van, Bultinck, Patrick

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.00 MB

english, 2014

148

Aromaticity and Homoaromaticity in Methano[10]annulenes.

Caramori, Giovanni F., de Oliveira, Kleber T., Galembeck, Sérgio Emanuel, Bultinck, Patrick, Constantino, Mauricio G.

Journal:

Journal of Organic Chemistry

Year:

2007

Language:

english

File:

PDF, 20 KB

english, 2007

149

Synthesis of the Natural Product Building Block 5-(3-Bromophenyl)-4-hydroxy-5-methylhexan-2-one and its Chiral Characterization by Using Chiroptical Spectroscopy

De Gussem, Ewoud, Cornelus, Jelle, Pieters, Sam, Van den Bossche, Dries, Van der Eycken, Johan, Herrebout, Wouter, Bultinck, Patrick

Journal:

Year:

2013

Language:

english

File:

PDF, 732 KB

english, 2013

150

Comment on “Chemoselectives in Acetalization, Thioacetalization, Oxathioacetalization and Azathioacetalization”

Bultinck, Patrick, Carbó-Dorca, Ramon

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 12 KB

english, 2007