A. Goursot

发表

QM/MM Calculations with deMon2k

D. Salahub, S. Noskov, P. Calaminici, 2015, Molecules.

Geometrical, spectroscopic, and magnetic properties of an oxygen atom adsorbed on the Ni(100) surface

D. Salahub, N. Russo, M. Toscano, 1993 .

Calculation of Proton Affinities Using Density Functional Procedures: A Critical Study

A. Goursot, A. K. Chandra, 1996 .

Electronic structure and related properties of metallocenes : a multiple scattering xα molecular orbital study

A. Goursot, J. Weber, E. Penigault, 1980 .

Structural, electronic, and bonding properties of zeolite Sn-beta: a periodic density functional theory study.

S. Pal, A. Goursot, S. Shetty, 2005, Chemistry.

Quantum chemical calculations on the stability of different conformations of silicate building block structures in relevance to zeolite synthesis

S. Pal, A. Goursot, S. Krishnamurty, 2001 .

A new mechanism for the selective catalytic reduction of NOx by NH3 on Cu-zeolite catalysts

A. Goursot, B. Coq, G. Delahay, 2000 .

Auxiliary Density Functional Theory: From Molecules to Nanostructures

D. Salahub, P. Calaminici, A. Goursot, 2015 .

First Principles Computational Biochemistry with deMon2k

D. Salahub, P. Calaminici, A. Vela, 2015 .

MECHANISM OF THE GRIGNARD REAGENT FORMATION - PART 2 - AN AB INITIO STUDY OF THE RMgX FORMATION FROM THE RMgn(I) CLUSTERS

M. Chanon, A. Goursot, J. Negrel, 1999 .

MECHANISM OF THE GRIGNARD REAGENT FORMATION - PART 1 - THEORETICAL INVESTIGATIONS OF THE Mgn AND RMgn PARTICIPATION IN THE MECHANISM

M. Chanon, A. Goursot, J. Negrel, 1999 .

Electron transfer at the solid liquid interface; new insights on the mechanism of formation of the grignard reagent

J. Mattalia, M. Chanon, A. Goursot, 1998 .

Contribution of high-energy conformations to NMR chemical shifts, a DFT-BOMD study.

D. Salahub, P. Calaminici, J. Vásquez-Pérez, 2013, Physical chemistry chemical physics : PCCP.

Search for the Rydberg states of transition-metal complexes. Hexafluoroacetylacetonates

A. Goursot, J. Weber, C. Sandorfy, 1984 .

Prediction of 29Si MAS NMR chemical shifts in zeolites using density functional theory

D. Salahub, A. Goursot, R. Vetrivel, 1999 .

The influence of the geometric parameters on the electronic properties of faujasite cluster models as derived from density functional theory and Hartree Fock-self consistent field methods

F. Fajula, S. Pal, A. Goursot, 1998 .

TRIMETHYLALUMINUM DIMER STRUCTURE AND ITS MONOMER RADICAL CATION : A DENSITY FUNCTIONAL STUDY

A. Goursot, L. Pedocchi, D. Berthomieu, 1998 .

Comparative density functional theory study of the binding of ligands to Cu+ and Cu2+: Influence of the coordination and oxidation state.

A. Goursot, J. Ducéré, D. Berthomieu, 2005, The journal of physical chemistry. A.

Properties of CO adsorbed in ZSM5 zeolite: Density functional theory study using the embedding scheme based on electron density partitioning

T. Wesołowski, A. Goursot, J. Weber, 2001 .

Structural analysis of phosphatidyl choline lipids and glycerol precursors

D. Salahub, A. Goursot, S. Krishnamurty, 2009 .

Structure, dynamics, and energetics of lysobisphosphatidic acid (LBPA) isomers.

D. Salahub, J. Gruenberg, A. Goursot, 2010, The journal of physical chemistry. B.

deMon2k

Jorge M Del Campo, D. Salahub, P. Calaminici, 2012 .

Investigation of the interface in silica-encapsulated liposomes by combining solid state NMR and first principles calculations.

F. Mauri, T. Azaïs, F. Babonneau, 2011, Journal of the American Chemical Society.

Bonding in C2 and Be2: Broken symmetry and correlation in DFT solutions

D. Salahub, J. Malrieu, A. Goursot, 1995 .

Density functional theory modelling EPR spectra of Cu(II) in Y zeolite

A. Goursot, J. Ducéré, D. Berthomieu, 2002 .

Application of the multiple scattering X.alpha. molecular orbital method to the determination of the electronic structure of metallocene compounds. 1. Dibenzenechromium and its cation

M. Geoffroy, A. Goursot, J. Weber, 1978 .

Electronic structure and interpretation of the EPR parameters of the Ru(H/sub 2/O)/sub 6//sup 3 +/ and Ru(NH/sub 3/)/sub 6//sup 3 +/ ions

A. Goursot, C. Daul, 1985 .

Applied density functional theory and the deMon codes 1964–2004

Dennis R. Salahub, Annick Goursot, Andreas M. Köster, 2005 .

Relativistic Multiple Scattering Xα Calculations

A. Goursot, H. Chermette, 1984 .

Multiple scattering Xα calculations of the electronic structure of Co(Nh3)63+. Related photochemical properties and comparison with Co(CN)63−

A. Goursot, J. Weber, E. Penigault, 1979 .

Insights into the oxygen-based ligand of the low pH component of the Cu(2+)-amyloid-β complex.

A. Vela, A. Goursot, C. Gómez-Castro, 2014, The journal of physical chemistry. B.

The modeling of nucleophilic and electrophilic additions and substitutions using extended Hückel‐based reaction potentials

A. Goursot, C. Daul, J. Weber, 1990 .

Experimental and theoretical approaches to the study of TMI-zeolite (TM = Fe, Co, Cu)

A. Goursot, B. Coq, G. Delahay, 2005 .

Photolytic and radiolytic study of platinum(III) complex ions containing aquo and chloro ligands

J. Lilie, H. Chermette, A. Goursot, 1989 .

Density Functional Description of Metal-Metal and Metal-Ligand Bonds

D. Salahub, C. Jamorski, N. Russo, 1994 .

The electronic structures of bis(η6-benzene)- and bis(η6-naphthalene)chromium(0)

A. Goursot, J. Weber, E. Penigault, 1985 .

Electronic structure and absorption spectra of a dimeric tantalum (III) compound and its transient anion

A. Goursot, C. Daul, E. Penigault, 1987 .

Density Functional Study of CO Chemisorption on Model Clusters of Rh and Pd: A Comparative Analysis of the Site Selection

Dennis R. Salahub, Annick Goursot, Imre Pápai, 1992 .

The electronic structure of bis(o-phenylenediamido)nickel, Ni[C6H4(NH)2]2

A. Goursot, E. Penigault, C. Daul, 1982 .

The electronic structure of Cu(ethanediimine)+2

A. Goursot, C. Daul, J. Weber, 1981 .

Molecular electrostatic potentials from Xα calculations. Method and application to water and formamide

A. Goursot, C. Daul, J. Weber, 1984 .

Site Segregation in Model Clusters of Small Bimetallic RuGe and RuSn Aggregates

A. Goursot, B. Coq, L. Pedocchi, 1994 .

Relativistic calculation of the electronic structure of IrCl63

H. Chermette, A. Goursot, 1982 .

Toward a Molecular Description of Heterogeneous Catalysis: Transition Metal Ions in Zeolites

F. Fajula, A. Goursot, B. Coq, 2003 .

The calculation of ligand‐field multiplet states from multiple‐scattering Xα wave functions

A. Goursot, C. Daul, 1986 .

The modelling of nucleophilic and electrophilic additions to organometallic complexes using molecular graphics techniques

Jacques Weber, Claude Daul, Pierre-Yves Morgantini, 1988, J. Comput. Aided Mol. Des..

Xα Electronic Structure of Transition Metal Halides: Calculation of Ligand-Field Multiplet States

A. Goursot, C. Daul, 1986 .

First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite

A. Pasquarello, A. Selloni, I. Pápai, 1994 .

Recent Progress in Density Functional Methodology for Biomolecular Modeling

Yue Zhang, Aurélien de la Lande, Rui Zhang, 2013 .

Molecular-Graphics Modelling of the Acid Strength in Zeolites: Influence of the Aluminium Distribution in Offretite

F. Fajula, A. Goursot, C. Daul, 1990 .

A comparative study of structural, acidic and hydrophilic properties of Sn-BEA with Ti-BEA using periodic density functional theory.

S. Pal, A. Goursot, S. Shetty, 2008, The journal of physical chemistry. B.

Structural, electronic, and bonding properties of zeolite Sn-beta: a periodic density functional theory study.

S. Pal, A. Goursot, S. Shetty, 2005, Chemistry.

Calculation of 29Si and 27Al MAS NMR Chemical Shifts in Zeolite-β Using Density Functional Theory: Correlation with Lattice Structure

D. Salahub, O. Malkina, A. Goursot, 1998 .

Modeling of boron substitution in zeolites and implications on lattice parameters

F. Renzo, A. Goursot, J. Plévert, 2000 .

Density Functional Calculations on Model Clusters of Zeolite-.beta.

F. Fajula, I. Pápai, A. Goursot, 1994 .

Experimental and theoretical study of the nascent photoredox behavior of the aqueous hexachloroplatinate(IV) ion

A. Goursot, G. Porter, A. D. Kirk, 1987 .

Electronic and magnetic properties of a carbon atom chemisorbed on model clusters simulating the (100) surface of nickel

D. Salahub, N. Russo, R. Fournier, 1990 .

Cluster Structures: Bridging Experiment and Theory

D. Salahub, P. Calaminici, A. Goursot, 2010 .

Selective catalytic reduction of NO by NH3 on Cu-faujasite catalysts: an experimental and quantum chemical approach.

A. Goursot, B. Coq, G. Delahay, 2002, Chemphyschem : a European journal of chemical physics and physical chemistry.

Molecular structure of mono- and dicarbonyls of rhodium and palladium

I. Pápai, D. Salahub, I. Pápai, 1992 .

Interaction between n-Alkane Chains: Applicability of the Empirically Corrected Density Functional Theory for Van der Waals Complexes.

A. Goursot, D. Talbi, T. Mineva, 2007, Journal of chemical theory and computation.

The far-ultraviolet spectra of transition metal complexes

A. Goursot, J. Weber, C. Sandorfy, 1986 .

Proton affinity differences in zeolite: A DFT study

F. Fajula, A. Goursot, A. K. Chandra, 1997 .

Theoretical study of N2O reduction by CO in Fe-BEA Zeolite.

S. Pal, A. Goursot, B. Coq, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

Theoretical Study of the Dissociation of N2O in a Transition Metal Ion-Catalyzed Reaction

A. Goursot, Ana Martínez, G. Delahay, 2004 .

Study of the molecular electrostatic potentials of zeolites: the acidity in offretite

F. Fajula, A. Goursot, C. Daul, 1988 .

Temperature dependence of the molecular conformations of dilauroyl phosphatidylcholine: A density functional study

D. Salahub, A. Goursot, S. Krishnamurty, 2013 .

Modeling of N2 and O2 adsorption in zeolites

Jacques Weber, Annick Goursot, Imre Pápai, 1995 .

Electronic structure and photobehavior of hexaamminechromium(III) ion

H. Chermette, A. Goursot, K. Bellafrouh, 1991 .

Electronic structure of metallocene compounds. 3. Comparison of the results of multiple-scattering X.alpha. calculations with various electronic observables of cobaltocene

Jacques Weber, Annick Goursot, J. Bachmann, 1982 .

RELATIVISTIC CALCULATION OF THE ELECTRONIC STRUCTURE AND RELATED PROPERTIES OF HEXACHLOROIRIDATE(2

H. Chermette, A. Goursot, C. Daul, 1984 .

DFT-based Conformational Analysis of a Phospholipid Molecule (DMPC)

J. Devoisselle, D. Salahub, A. Goursot, 2008, 0806.0774.

Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: application to polycyclic aromatic hydrocarbon clusters.

G. Seifert, F. Spiegelman, M. Rapacioli, 2009, The Journal of chemical physics.

Atomic multiplet energies from density functional calculations

T. Mineva, A. Goursot, C. Daul, 2001 .

Molecular dynamics simulations of H2O with sites of CuI-FAU and CuII-FAU

T. Heine, A. Goursot, S. Krishnamurty, 2005 .

Corrigendum to ?Toward a molecular description of heterogeneous catalysis: transitional metal ions in zeolites?6J. Catal. 216 (2003) 324?3329

A. Goursot, 2004 .

A Theoretical Study of Cu(II) Sites in a Faujasite-Type Zeolite: Structures and Electron Paramagnetic Resonance Hyperfine Coupling Constants

A. Goursot, D. Berthomieu, and Jean-Marie Ducéré, 2002 .

Theoretical Modeling of a Copper Site in a Cu(II)−Y Zeolite

A. Goursot, B. Coq, S. Krishnamurty, 2001 .

Density functional theory-based conformational analysis of a phospholipid molecule (dimyristoyl phosphatidylcholine).

J. Devoisselle, D. Salahub, A. Goursot, 2008, The journal of physical chemistry. B.

Multiple-scattering Xα calculations of the electronic structure of Co(CN)5OH3- and related photochemical properties

A. Goursot, E. Penigault, 1981 .

Relativistic MS Xα calculations of the electronic structure and related properties of PtCl62

H. Chermette, A. Goursot, E. Penigault, 1983 .

Incidence of the relativistic corrections in electronic properties of 5d compounds: MS–Xα Calculations on hexachloroiridates (III and IV) and tungsten trioxide

H. Chermette, A. Goursot, E. Penigault, 1983 .

Theoretical conformational analysis of some hydroxyazoic dyes

A. Goursot, J. Faure, P. Jacques, 1977 .

Dilution and Clustering in Model Clusters of Small Bimetallic RuGe and RuSn Aggregates: A Density Functional Study

A. Goursot, B. Coq, L. Pedocchi, 1995 .

Site segregation in small rhgodium bimetallic aggregates : a combined catalytic and quantum chemical study

D. Salahub, A. Goursot, B. Coq, 1991 .

ELECTRONIC STRUCTURE OF METALLOCENE COMPOUNDS. 3. COMPARISON OF THE RESULTS OF MULTIPLE‐SCATTERING Xα CALCULATIONS WITH VARIOUS ELECTRONIC OBSERVABLES OF COBALTOCENE

J. Bachmann, A. Goursot, J. Ammeter, 1982 .

Performance of DFT for 29Si NMR Chemical Shifts of Silanes

G. Seifert, T. Heine, A. Goursot, 2001 .

Lipid thermodynamics: melting is molecular.

J. Devoisselle, D. Salahub, A. Goursot, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Influence of zeolite composition on the selectivity of alkylation reaction for the synthesis of p-isobutylethylbenzene: a computational study

S. Pal, R. C. Deka, A. Goursot, 1999 .

One-electron quantum capping potential for hybrid QM/MM studies of silicate molecules and solids

A. Goursot, N. Jardillier, 2008 .

Investigation of the interface in silica-encapsulated liposomes by combining solid state NMR and first principles calculations.

F. Mauri, T. Azaïs, F. Babonneau, 2011, Journal of the American Chemical Society.

Numerical grids for density functional calculations of molecular properties

I. Pápai, A. Goursot, C. Daul, 1994 .

First Principles Study of the Structure and Chemistry of Mg-Based Hydrotalcite-Like Anionic Clays

A. Trave, A. Selloni, A. Goursot, 2002 .

Numerical Calculation of Multicentre Integrals for Polyatomic Molecules

D. Salahub, A. Goursot, C. Daul, 1993 .

Recent developments in molecular graphics: visualization of chemical structures and properties

Jacques Weber, Pierre-Yves Morgantini, Peter F. Flükiger, 1991, The Visual Computer.

Three-Dimensional Models of Molecular Structures and Chemical Properties

A. Goursot, J. Weber, Pierre-Yves Morgantini, 1989 .