Paul Geerlings

发表

How Thioredoxin Dissociates Its Mixed Disulfide

Goedele Roos, Nicolas Foloppe, Koen Van Laer, 2009, PLoS Comput. Biol..

Quantum chemical calculation of Henry constants of diatomic molecules in faujasite-type zeolites

Wilfried Langenaeker, Paul Geerlings, Frederik J. Tielens, 2000, J. Comput. Chem..

On the quality of the hardness kernel and the Fukui function to evaluate the global hardness

Paul Geerlings, Pedro Salvador, Miquel Solà, 2007, J. Comput. Chem..

The hardness kernel as the basis for global and local reactivity indices

Paul Geerlings, Pedro Salvador, Miquel Solà, 2008, J. Comput. Chem..

Looking at bulk-heterojunction organic photovoltaics from two viewpoints: morphology development and charge transfer

Paul Geerlings, Niko Van den Brande, Bruno Van Mele, 2012, Photonics Europe.

Hirshfeld partitioning of the electron density: Atomic dipoles and their relation with functional group properties

Paul Geerlings, Ricardo Vivas-Reyes, Frank De Proft, 2003, J. Comput. Chem..

Automated determination of chemical functionalisation addition routes based on magnetic susceptibility and nucleus independent chemical shifts

Paul Geerlings, Gregory Van Lier, Christopher P. Ewels, 2008, Comput. Phys. Commun..

Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density

Wilfried Langenaeker, Paul Geerlings, Frank De Proft, 2002, J. Comput. Chem..

Meta-Code for Systematic Analysis of Chemical Addition (SACHA): Application to Fluorination of C70 and Carbon Nanostructure Growth

Jean-Christophe Charlier, Paul Geerlings, Gregory Van Lier, 2007, J. Chem. Inf. Model..

Understanding the Woodward-Hoffmann rules by using changes in electron density.

Paul W Ayers, Paul Geerlings, Frank De Proft, 2007, Chemistry.

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

Paul Geerlings, Freija De Vleeschouwer, Frank De Proft, 2012, Physical chemistry chemical physics : PCCP.

Dependence of the Hardness of Atoms in Molecules on the Local Environment: An ab Initio Study

Paul Geerlings, Goa Janssens, Robert A. Schoonheydt, 1996 .

Leaving group activation by aromatic stacking: an alternative to general acid catalysis.

Paul Geerlings, Jan Steyaert, J. Steyaert, 2004, Journal of molecular biology.

Origin of the pKa Perturbation of N-Terminal Cysteine in α- and 310-Helices: A Computational DFT Study

Goedele Roos, Paul Geerlings, Stefan Loverix, 2006 .

Understanding the fundamental role of π/π, σ/σ, and σ/π dispersion interactions in shaping carbon-based materials.

Paul Geerlings, Frank De Proft, Julia Contreras-García, 2014, Chemistry.

Origin of the pKa perturbation of N-terminal cysteine in alpha- and 3(10)-helices: a computational DFT study.

Goedele Roos, Paul Geerlings, Stefan Loverix, 2006, The journal of physical chemistry. B.

Electron density and Fisher information of Dirac-Fock atoms

Paul Geerlings, P. Geerlings, K. D. Sen, 2008 .

High-speed calculation of AIM charges through the electronegativity equalization method

Patrick Bultinck, Paul Geerlings, Ruben Vanholme, 2004 .

Density functional theory and quantum similarity

Paul Geerlings, C. Van Alsenoy, P. Geerlings, 2005 .

Solvent Effect on the Global and Atomic DFT-Based Reactivity Descriptors Using the Effective Fragment Potential Model. Solvation of Ammonia

Paul Geerlings, P. Geerlings, R. Balawender, 2001 .

Influence of Stacking on Hydrogen Bonding: Quantum Chemical Study on Pyridine-Benzene Model Complexes

Paul Geerlings, Frank De Proft, Pierre Mignon, 2004 .

The Electronegativity Equalization Method II: Applicability of Different Atomic Charge Schemes

Patrick Bultinck, Philippe Lahorte, Paul Geerlings, 2002 .

Charge Density and Chemical Reactions: A Unified View from Conceptual DFT

Libero J. Bartolotti, Paul W. Ayers, Paul Geerlings, 2011 .

Characterization of the Chandrasekhar correlated two-electron wavefunction using Fisher, Shannon and statistical complexity information measures

Paul Geerlings, K. D. Sen, Alex Borgoo, 2008 .

Comparative characterization of two-electron wavefunctions using information-theory measures

Paul Geerlings, K. D. Sen, Alex Borgoo, 2009 .

Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides.

Toon Verstraelen, Michel Waroquier, Paul Geerlings, 2012, Journal of chemical theory and computation.

Do the local softness and hardness indicate the softest and hardest regions of a molecule?

Paul W Ayers, Paul Geerlings, Frank De Proft, 2008, Chemistry.

Interplay between ion binding and catalysis in the thioredoxin-coupled arsenate reductase family.

Goedele Roos, Lode Wyns, Paul Geerlings, 2006, Journal of molecular biology.

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

Paul Geerlings, Frank De Proft, P. Geerlings, 1997 .

THE USE OF THE ELECTRONEGATIVITY EQUALIZATION PRINCIPLE TO STUDY CHARGE DISTRIBUTIONS IN ENZYMES : APPLICATION TO DIPEPTIDES

Paul Geerlings, A. Baeten, 1999 .

Enzymatic catalysis: the emerging role of conceptual density functional theory.

Goedele Roos, Paul Geerlings, Joris Messens, 2009, The journal of physical chemistry. B.

The Electronegativity Equalization Method I: Parametrization and Validation for Atomic Charge Calculations

Michel Waroquier, Patrick Bultinck, Philippe Lahorte, 2002 .

A Computational and Conceptual DFT Study of the Reactivity of Anionic Compounds: Implications for Enzymatic Catalysis

Goedele Roos, Paul Geerlings, P. Geerlings, 2003 .

The Woodward-Hoffmann rules reinterpreted by conceptual density functional theory.

Paul Geerlings, Alejandro Toro-Labbé, Frank De Proft, 2012, Accounts of chemical research.

A Computational and Conceptual DFT Study on the Michaelis Complex of pI258 Arsenate Reductase. Structural Aspects and Activation of the Electrophile and Nucleophile

Goedele Roos, Lode Wyns, Paul Geerlings, 2004 .

Interpretation of hydrogen bonding in the weak and strong regions using conceptual DFT descriptors.

Viktorya Aviyente, Paul Geerlings, Frank De Proft, 2006, The journal of physical chemistry. A.

Ab initio study of the elastic properties of single-walled carbon nanotubes and graphene

Paul Geerlings, Christian Van Alsenoy, Gregory Van Lier, 2000 .

LOCAL SOFTNESS AS A REGIOSELECTIVITY INDICATOR IN 4+2 CYCLOADDITION REACTIONS

Paul Geerlings, P. Geerlings, S. Damoun, 1997 .

The Activation of Electrophile, Nucleophile and Leaving Group during the Reaction Catalysed by pI258 Arsenate Reductase

Goedele Roos, Lode Wyns, Paul Geerlings, 2006, Chembiochem : a European journal of chemical biology.

N-derivative of Shannon entropy of shape function for atoms

Paul Geerlings, P. Geerlings, F. Proft, 2005 .

A DFT and HF quantum chemical study of the tin nanocluster [(RSn)12O14(OH)6]2+ and its interactions with anions and neutral nucleophiles: confrontation with experimental data

Rudolph Willem, Paul Geerlings, Ricardo Vivas-Reyes, 2002 .

Intrinsic framework electronegativity: A novel concept in solid state chemistry

Paul Geerlings, P. Geerlings, W. Mortier, 1987 .

Using DFT in search for support effects during methanol oxidation on supported molybdenum oxides.

Paul Geerlings, Frank De Proft, B. Weckhuysen, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Calculation of molecular electrostatic potentials and Fukui functions using density functional methods

Paul Geerlings, Frank De Proft, P. Geerlings, 1996 .

Exploring Chemical Space with the Alchemical Derivatives.

Paul Geerlings, Frank De Proft, P. Geerlings, 2013, Journal of chemical theory and computation.

Electrophilicity and nucleophilicity index for radicals.

Michel Waroquier, Paul Geerlings, Freija De Vleeschouwer, 2007, Organic letters.

Reaction force constant and projected force constants of vibrational modes along the path of an intramolecular proton transfer reaction

Paul Geerlings, Peter Politzer, Alejandro Toro-Labbé, 2008 .