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101

Computing Fukui functions without differentiating with respect to electron number. I. Fundamentals

Ayers, Paul W., De Proft, Frank, Borgoo, Alex, Geerlings, Paul

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 1.30 MB

english, 2007

102

Click-Triazole N2 Coordination to Transition-Metal Ions Is Assisted by a Pendant Pyridine Substituent

Urankar, Damijana, Pinter, Balazs, Pevec, Andrej, De Proft, Frank, Turel, Iztok, Košmrlj, Janez

Journal:

Inorganic Chemistry

Year:

2010

Language:

english

File:

PDF, 1.05 MB

english, 2010

103

Conformational Control in [22]- and [24]Pentaphyrins(1.1.1.1.1) by Meso Substituents and their N-Fusion Reaction

Alonso, Mercedes, Geerlings, Paul, De Proft, Frank

Journal:

Journal of Organic Chemistry

Year:

2013

Language:

english

File:

PDF, 1.91 MB

english, 2013

104

Theoretical Investigation of the Intrinsic Mechanical Properties of Single- and Double-Layer Graphene

Hajgató, Balázs, Güryel, Songül, Dauphin, Yves, Blairon, Jean-Marie, Miltner, Hans E., Van Lier, Gregory, De Proft, Frank, Geerlings, Paul

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 562 KB

english, 2012

105

The linear response kernel of conceptual DFT as a measure of aromaticity

Sablon, Nick, De Proft, Frank, Solà, Miquel, Geerlings, Paul

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.61 MB

english, 2012

106

Woodward-Hoffmann rules in density functional theory: Initial hardness response

De Proft, Frank, Ayers, Paul W., Fias, Stijn, Geerlings, Paul

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 617 KB

english, 2006

107

Interpretation of Hydrogen Bonding in the Weak and Strong Regions Using Conceptual DFT Descriptors

Özen, Alimet Sema, De Proft, Frank, Aviyente, Viktorya, Geerlings, Paul

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 144 KB

english, 2006

108

Electron Capture by the Thiyl Radical and Disulfide Bond: Ligand Effects on the Reduction Potential

Roos, Goedele, De Proft, Frank, Geerlings, Paul

Journal:

Chemistry - A European Journal

Year:

2013

Language:

english

File:

PDF, 786 KB

english, 2013

109

Revealing the Origins of Electrophilic Reactivity and Regioselectivity of Linear Acenes Using Interaction Energy Decomposition Potentials

Pinter, Balazs, Skara, Gabriella, Hajgató, Balázs, Geerlings, Paul, De Proft, Frank

Journal:

European Journal of Organic Chemistry

Year:

2013

Language:

english

File:

PDF, 1.51 MB

english, 2013

110

Computation of the Hardness and the Problem of Negative Electron Affinities in Density Functional Theory

Tozer, David J., De Proft, Frank

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 74 KB

english, 2005

111

Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential

Morell, Christophe, Labet, Vanessa, Grand, André, Ayers, Paul W., De Proft, Frank, Geerlings, Paul, Chermette, Henry

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 2.67 MB

english, 2009

112

Comprehensive Study of Density Functional Theory Based Properties for Group 14 Atoms and Functional Groups, −XY 3 (X = C, Si, Ge, Sn, Pb, Element 114; Y = CH 3 , H, F, Cl, Br, I, At)

Giju, Kalathingal T., De Proft, Frank, Geerlings, Paul

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 198 KB

english, 2005

113

Density Functional Steric Analysis of Linear and Branched Alkanes

Ess, Daniel H., Liu, Shubin, De Proft, Frank

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 955 KB

english, 2010

114

Theoretical Study of [2 + 1] Cycloaddition of CO and CS to Acetylenes Forming Cyclopropenones and Cyclopropenethiones

Nguyen, Loc Thanh, De Proft, Frank, Nguyen, Minh Tho, Geerlings, Paul

Journal:

Journal of Organic Chemistry

Year:

2001

Language:

english

File:

PDF, 209 KB

english, 2001

115

Chemical Reactivity Indices as a Tool for Understanding the Support-Effect in Supported Metal Oxide Catalysts

Fievez, Tim, Weckhuysen, Bert M., Geerlings, Paul, Proft, Frank De

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 590 KB

english, 2009

116

Enhanced Aromaticity of the Transition Structures for the Diels−Alder Reactions of Quinodimethanes: Evidence from ab Initio and DFT Computations

Manoharan, Mariappan, De Proft, Frank, Geerlings, Paul

Journal:

Journal of Organic Chemistry

Year:

2000

Language:

english

File:

PDF, 179 KB

english, 2000

117

Computing Second-Order Functional Derivatives with Respect to the External Potential

Sablon, Nick, Proft, Frank De, Ayers, Paul W., Geerlings, Paul

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 129 KB

english, 2010

118

[2 + 2] Cycloaddition of Carbon Disulfide to NCN-Chelated † Organoantimony(III) and Organobismuth(III) Sulfides: Evidence for Terminal Sb−S and Bi−S Bonds in Solution ‡

Dostál, Libor, Jambor, Roman, Růžička, Aleš, Jirásko, Robert, Černošková, Eva, Beneš, Ludvík, Proft, Frank de

Journal:

Organometallics

Year:

2010

Language:

english

File:

PDF, 799 KB

english, 2010

119

Spin-Philicity and Spin-Donicity of Substituted Carbenes, Silylenes, Germylenes, and Stannylenes

Oláh, Julianna, De Proft, Frank, Veszprémi, Tamás, Geerlings, Paul

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 203 KB

english, 2004

120

Cationic Ring-Opening Polymerization of 2-Propyl-2-oxazolines: Understanding Structural Effects on Polymerization Behavior Based on Molecular Modeling

Goossens, Hannelore, Catak, Saron, Glassner, Mathias, de la Rosa, Victor R., Monnery, Bryn D., De Proft, Frank, Van Speybroeck, Veronique, Hoogenboom, Richard

Journal:

ACS Macro Letters

Year:

2013

Language:

english

File:

PDF, 577 KB

english, 2013

121

OCO and NCO chelated derivatives of heavier group 15 elements. Study on possibility of cyclization reaction via intramolecular ether bond cleavage

Dostál, Libor, Jambor, Roman, Růžička, Aleš, Jirásko, Robert, Holeček, Jaroslav, De Proft, Frank

Journal:

Dalton Transactions

Year:

2011

Language:

english

File:

PDF, 484 KB

english, 2011

122

Reactivity of NCN-Chelated (NCN = C 6 H 3 -2,6-(CH 2 NMe 2 ) 2 ) Antimony(III) and Bismuth(III) Oxides toward Oxides of Arsenic

Svoboda, Tomáš, Jambor, Roman, Růžička, Aleš, Jirásko, Robert, Lyčka, Antonín, Proft, Frank De, Dostál, Libor

Journal:

Organometallics

Year:

2012

Language:

english

File:

PDF, 877 KB

english, 2012

123

Tetrylenes Chelated by Hybrid Amido–Amino Ligand: Derivatives of 2-[( N , N -Dimethylamino)methyl]aniline

Vaňkátová, Hana, Broeckaert, Lies, De Proft, Frank, Olejník, Roman, Turek, Jan, Padělková, Zdeňka, Růžička, Aleš

Journal:

Inorganic Chemistry

Year:

2011

Language:

english

File:

PDF, 2.52 MB

english, 2011

124

The Linear Response Kernel: Inductive and Resonance Effects Quantified

Sablon, Nick, De Proft, Frank, Geerlings, Paul

Journal:

The Journal of Physical Chemistry Letters

Year:

2010

Language:

english

File:

PDF, 1.24 MB

english, 2010

125

Theoretical chemistry in Belgium

Benoît Champagne, Michael S. Deleuze, Frank De Proft…

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2013

Language:

english

File:

PDF, 245 KB

english, 2013

126

Reactivity of Dicoordinated Stannylones (Sn 0 ) versus Stannylenes (Sn II ): An Investigation Using DFT-Based Reactivity Indices

Broeckaert, Lies, Frenking, Gernot, Geerlings, Paul, De Proft, Frank

Journal:

Year:

2013

Language:

english

File:

PDF, 3.30 MB

english, 2013

127

The Study of Redox Reactions on the Basis of Conceptual DFT Principles: EEM and Vertical Quantities

Moens, Jan, Jaque, Pablo, De Proft, Frank, Geerlings, Paul

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 150 KB

english, 2008

128

trans effect and trans influence: importance of metal mediated ligand–ligand repulsion

Pinter, Balazs, Van Speybroeck, Veronique, Waroquier, Michel, Geerlings, Paul, De Proft, Frank

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.29 MB

english, 2013

129

Monomeric organoantimony(iii) sulphide and selenide with terminal Sb–E bond (E = S, Se). Synthesis, structure and theoretical consideration

Šimon, Petr, Jambor, Roman, Růžička, Aleš, Lyčka, Antonín, De Proft, Frank, Dostál, Libor

Journal:

Dalton Transactions

Year:

2012

Language:

english

File:

PDF, 139 KB

english, 2012

130

Relativistic ring currents in metallabenzenes: an analysis in terms of contributions of localised orbitals

Havenith, Remco W. A., De Proft, Frank, Jenneskens, Leonardus W., Fowler, Patrick W.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 3.68 MB

english, 2012

131

Mechanism of [2 + 1] Cycloadditions of Hydrogen Isocyanide to Alkynes: Molecular Orbital and Density Functional Theory Study

Nguyen, Loc Thanh, Le, Trung Ngoc, De Proft, Frank, Chandra, Asit K., Langenaeker, Wilfried, Nguyen, Minh Tho, Geerlings, Paul

Journal:

Journal of the American Chemical Society

Year:

1999

Language:

english

File:

PDF, 213 KB

english, 1999

132

Ring currents and their origin in the modified all-metal aromatics, and

Fias, Stijn, Geerlings, Paul, De Proft, Frank

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 1.14 MB

english, 2013

133

Stiffness and Raman Intensity: a Conceptual and Computational DFT Study

Torrent-Sucarrat, Miquel, De Proft, Frank, Geerlings, Paul

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 85 KB

english, 2005

134

Density Functional Calculations of Hyperfine Coupling Constants in Alanine-Derived Radicals

Lahorte, Philippe, De Proft, Frank, Vanhaelewyn, Gauthier, Masschaele, Bert, Cauwels, Peter, Callens, Freddy, Geerlings, Paul, Mondelaers, Wim

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 131 KB

english, 1999

135

Calculation of ionization energies, electron affinities, electronegativities, and hardnesses using density functional methods

De Proft, Frank, Geerlings, Paul

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 407 KB

english, 1997

136

Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity

Teale, Andrew M., De Proft, Frank, Tozer, David J.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 720 KB

english, 2008

137

Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives

De Vleeschouwer, Freija, Yang, Weitao, Beratan, David N., Geerlings, Paul, De Proft, Frank

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.28 MB

english, 2012

138

Out-of-plane shear and out-of plane Young’s modulus of double-layer graphene

Hajgató, Balázs, Güryel, Songül, Dauphin, Yves, Blairon, Jean-Marie, Miltner, Hans E., Van Lier, Gregory, De Proft, Frank, Geerlings, Paul

Journal:

Chemical Physics Letters

Year:

2013

Language:

english

File:

PDF, 267 KB

english, 2013

139

Inducing Aromaticity Patterns and Tuning the Electronic Transport of Zigzag Graphene Nanoribbons via Edge Design

Martín-Martínez, Francisco J., Fias, Stijn, Hajgató, Balázs, Van Lier, Gregory, De Proft, Frank, Geerlings., Paul

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 2.53 MB

english, 2013

140

Local Softness versus Local Density of States as Reactivity Index

Nguyen, Loc Thanh, De Proft, Frank, Cases Amat, Montserrat, Van Lier, Gregory, Fowler, Patrick W., Geerlings, Paul

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 428 KB

english, 2003

141

Exploring Chemical Space with the Alchemical Derivatives

Balawender, Robert, Welearegay, Meressa A., Lesiuk, Michał, De Proft, Frank, Geerlings, Paul

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 2.13 MB

english, 2013

142

On the coupling of solvent characteristics to the electronic structure of solute molecules

Bogatko, Stuart, Cauët, Emilie, Geerlings, Paul, De Proft, Frank

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.73 MB

english, 2014

143

Silylenes: A Unified Picture of Their Stability, Acid−Base and Spin Properties, Nucleophilicity, and Electrophilicity via Computational and Conceptual Density Functional Theory

Oláh, Julianna, Veszprémi, Tamás, De Proft, Frank, Geerlings, Paul

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 146 KB

english, 2007

144

An Intrinsic Radical Stability Scale from the Perspective of Bond Dissociation Enthalpies: A Companion to Radical Electrophilicities

Vleeschouwer, Freija De, Speybroeck, Veronique Van, Waroquier, Michel, Geerlings, Paul, Proft, Frank De

Journal:

Journal of Organic Chemistry

Year:

2008

Language:

english

File:

PDF, 2.07 MB

english, 2008

145

Dimers of N-Heterocyclic Carbene Copper, Silver, and Gold Halides: Probing Metallophilic Interactions through Electron Density Based Concepts

Pinter, Balazs, Broeckaert, Lies, Turek, Jan, Růžička, Aleš, De Proft, Frank

Journal:

Chemistry - A European Journal

Year:

2014

Language:

english

File:

PDF, 1.79 MB

english, 2014

146

Understanding the Fundamental Role of π / π, σ / σ, and σ / π Dispersion Interactions in Shaping Carbon-Based Materials

Alonso, Mercedes, Woller, Tatiana, Martín-Martínez, Francisco J., Contreras-García, Julia, Geerlings, Paul, De Proft, Frank

Journal:

Chemistry - A European Journal

Year:

2014

Language:

english

File:

PDF, 2.36 MB

english, 2014

147

Understanding the Fundamental Role of π / π, σ / σ, and σ / π Dispersion Interactions in Shaping Carbon-Based Materials

Alonso, Mercedes, Woller, Tatiana, Martín-Martínez, Francisco J., Contreras-García, Julia, Geerlings, Paul, De Proft, Frank

Journal:

Chemistry - A European Journal

Year:

2014

Language:

english

File:

PDF, 982 KB

english, 2014

148

Integrating 31 P DOSY NMR Spectroscopy and Molecular Mechanics as a Powerful Tool for Unraveling the Chemical Structures of Polyoxomolybdate-Based Amphiphilic Nanohybrids in Aqueous Solution

Shestakova , Pavletta, Absillis, Gregory, Martin-Martinez, Francisco J., De Proft, Frank, Willem, Rudolph, Parac-Vogt, Tatjana N.

Journal:

Chemistry - A European Journal

Year:

2014

Language:

english

File:

PDF, 1.07 MB

english, 2014

149

Tuning the Halogen/Hydrogen Bond Competition: A Spectroscopic and Conceptual DFT Study of Some Model Complexes Involving CHF 2 I

Nagels, Nick, Geboes, Yannick, Pinter, Balazs, De Proft, Frank, Herrebout, Wouter A.

Journal:

Chemistry - A European Journal

Year:

2014

Language:

english

File:

PDF, 999 KB

english, 2014

150

Palladium(II) Complexes of 1,2,4-Triazole-Based N -Heterocyclic Carbenes: Synthesis, Structure, and Catalytic Activity

Turek, Jan, Panov, Illia, Semler, Miloslav, Štěpnička, Petr, De Proft, Frank, Padělková, Zdeňka, Růžička, Aleš

Journal:

Organometallics

Year:

2014

Language:

english

File:

PDF, 2.18 MB

english, 2014