M. Bénard

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Computed electrostatic potentials in molecules, clusters, solids and biosystems containing transition metals

M. Bénard, 1996 .

Structure, reactivity, and growth pathways of metallocarbohedrenes m(8)c(12) and transition metal/carbon clusters and nanocrystals: a challenge to computational chemistry.

J. Poblet, M. Bénard, M. Rohmer, 2000, Chemical reviews.

An Interpretation of the Structure of the Inclusion Complexes [RCN.cntnd.(V12O32)4-] (R = CH3, C6H5) from Electrostatic Potentials

M. Bénard, M. Rohmer, 1994 .

AB INITIO MODELING OF THE ENDOHEDRAL REACTIVITY OF POLYOXOMETALLATES : 1. HOST-GUEST INTERACTIONS IN RCN(V12O32)4- (R = H, CH3, C6H5)

J. Devemy, M. Bénard, M. Rohmer, 1996 .

R. Wiest, M. Ulmschneider, T. Leininger, 1994 .

Metastable states associated with a change in the metal-metal bonding network of (Mov)6 polyoxoanions: a DFT study of [(Mo2vO4)3(μ6-CO3)(μ-CO3)3(μ-OH)3]5-

M. Bénard, M. Rohmer, 2003 .

Bond-stretch isomerism in strained inorganic molecules and in transition metal complexes: a revival?

M. Bénard, M. Rohmer, 2001 .

Bond-stretch Isomerism in Polyoxometalates?

E. Cadot, M. Bénard, M. Rohmer, 2001 .

Electronic origin of the structural versatility in linear trichromium complexes of dipyridylamide.

M. Bénard, M. Rohmer, N. Benbellat, 2001, Chemical communications.

From Lindqvist and Keggin ions to electronically inverse hosts

J. Maestre, J. Poblet, M. Bénard, 1998 .

Bimetallic carbonyl thiolates as functional models for Fe-only hydrogenases.

T. Rauchfuss, F. Gloaguen, M. Bénard, 2002, Inorganic chemistry.

Diiron Azadithiolates as Models for the Iron‐Only Hydrogenase Active Site: Synthesis, Structure, and Stereoelectronics

Hongxiang Li, T. Rauchfuss, M. Bénard, 2001 .

Stability of Hartree–Fock solutions and symmetry breaking in the independent particle model: Ab initio case study of the LCAO–MO–SCF solutions for finite chains of hydrogen atoms

J. Paldus, M. Bénard, 1980 .

(η-X)2[(μ-S2)M2] complex cores (X = O, S; M = MoV, WV): the syn/anti isomerism revisited by means of DFT calculations

M. Bénard, M. Rohmer, 2005 .

An oriented 1D coordination/organometallic dimetallic molecular wire with Ag-Pd metal-metal bonds.

R. Welter, P. Braunstein, M. Bénard, 2004, Angewandte Chemie.

Electron Deformation Density of Metal Carbyne Complexes

C. Lecomte, N. Hansen, N. Dao, 1991 .

A short CI expansion for a symmetry-adapted description of localized hole states: Application to the 3dσu hole state of the Cu2+ ion

M. Bénard, 1982 .

Two linear undecanickel mixed-valence complexes: increasing the size and the scope of the electronic properties of nickel metal strings.

S. Peng, Gene-Hsiang Lee, C. Yeh, 2011, Angewandte Chemie.

Ab initio calculation of deformation densities in porphyrins

M. Bénard, 1982 .

Ru2M(dpa)4Cl2 (M = Cu, Ni): Synthesis, Characterization, and Theoretical Analysis of Asymmetric Heterometal String Complexes of the Dipyridylamide Family

S. Peng, Gene-Hsiang Lee, C. Yeh, 2008 .

Dynamics of Organometallic Oxides: From Synthesis and Reactivity to DFT Calculations

V. Artero, M. Bénard, A. Proust, 2002 .

Vectorizing a sequence of conditional branches: The calculation of the class index of two-electron repulsion integrals on cray computers

I. Shavitt, M. Bénard, René Ernenwein, 1988 .

Matsup: A program to obtain two-electron repulsion integrals from a sparse file of & supermatrix elements

M. Bénard, 1984 .

A study of Hartree–Fock instabilities in Cr2(O2CH)4 and Mo2(O2CH)4

M. Bénard, 1979 .

Hartree-fock instabilities in (SN)x systems: (SN)6

M. Bénard, W. Laidlaw, 1988 .

Hartree Fock instabilities of sulfur‐nitrogen ring systems: S2N2

M. Bénard, W. Laidlaw, 1987 .

Instabilities of Hartree-Fock solutions for cyclic six-centre 10π heteronuclear networks

J. Paldus, M. Bénard, W. Laidlaw, 1986 .

Broken-symmetry hartee-fock description of deep core and outer valence hole states: The 3dσu and 4dσu hole states of Ag2+

M. Bénard, 1983 .

Electron distributions in peptides and related molecules. 2. An experimental and theoretical study of (Z)-N-acetyl-.alpha.,.beta.-dehydrophenylalanine methylamide

R. Wiest, C. Lecomte, R. Blessing, 1992 .

Electron distributions in peptides and related molecules. 1. An experimental and theoretical study of N-acetyl-L-tryptophan methylamide.

R. Wiest, A. Aubry, C. Lecomte, 1991, Acta crystallographica. Section B, Structural science.

Standard and direct methods in ab initio Hartree‐Fock calculations: Application to polyoxometallates, organometallic clusters, and polypeptides

J. Devemy, M. Bénard, M. Rohmer, 1996 .

Spectroscopic and theoretical studies of 4-nitropyridine N-oxide and of its related charge transfer compounds in their excited state T1

N. Dao, M. Bénard, P. Plaza, 1994 .

Ab initio SCF calculations on [V10O28]6−: A benchmark for the classical calculation and processing of molecular integrals on large Gaussian basis sets

R. Wiest, M. Ulmschneider, M. Bénard, 1991 .

HYDROGEN BONDS : FIRST QUANTITATIVE AGREEMENT BETWEEN ELECTROSTATIC POTENTIAL CALCULATIONS FROM EXPERIMENTAL X -(X + N) AND THEORETICAL AB INITIO SCF MODELS

E. Molins, C. Lecomte, N. Ghermani, 1996 .

Tetracarbonylchloroethylidynechromium: electron deformation density revisited. Joint multipole model refinement and ab initio CASSCF study

N. Dao, A. Strich, M. Bénard, 1990 .

The metal-carbon triple bond in Cl(Co)4crCH: A CAS SCF study of neutral carbyne complexes

R. Wiest, J. Poblet, A. Strich, 1986 .

Letter: Oxygen binding to iron porphyrins. An ab initio calculation.

A. Veillard, A. Dedieu, M. Bénard, 1976, Journal of the American Chemical Society.

Laplacian of charge density for binuclear complexes: The metal-metal bond in the Rh24+ unit

J. Poblet, C. Bo, M. Bénard, 1990 .

The metal-nitroxyl interaction MNO metallacycles (M = copper, palladium). An ab initio SCF/CI study

A. Grand, M. Bénard, M. Rohmer, 1990 .

Relative basicities of the oxygen atoms of the Linquist polyoxometalate [Mo6O19]2– and their recognition by hydroxyl groups in radical cation salts based on functionalized tetrathiafulvalene π donors

A. Dolbecq, M. Sallé, P. Batail, 1999 .

Hartree Fock instabilities in the S4N42+ dication

M. Bénard, W. Laidlaw, 1986 .

Sudden polarization binuclear complexes of transition metals

A. Veillard, M. Bénard, 1982 .

Single excitations on multideterminantal CI wavefunctions: A treatment of the left—right correlation in multiple metal—metal bonds. Application to Cr2H6

R. Wiest, P. Siegbahn, A. Strich, 1985 .

Tunable charge delocalization in dinickel quinonoid complexes.

J. Collin, P. Braunstein, M. Bénard, 2005, Chemistry.

A 6 pi + 6 pi potentially antiaromatic zwitterion preferred to a quinoidal structure: its reactivity toward organic and inorganic reagents.

R. Welter, P. Braunstein, M. Bénard, 2003, Journal of the American Chemical Society.

Novel "Potentially antiaromatic", acidichromic quinonediimines with tunable delocalization of their 6 pi-electron subunits.

R. Welter, P. Braunstein, M. Bénard, 2003, Journal of the American Chemical Society.

Structural, magnetic, and theoretical characterization of a heterometallic polypyridylamide complex.

S. Peng, Gene-Hsiang Lee, M. Bénard, 2007, Angewandte Chemie.

DFT Modelling of the Magnetic Coupling in a Di‐ and in a Trinuclear Robson‐Type Complexes of CuII

P. Labéguerie, M. Bénard, M. Rohmer, 2009 .

Conformation Control in Polymetallic Mesocycles by Metal–Metal Bonding: The First Example of an HgCu Interaction†‡

M. Knorr, Ulf Bodensieck, C. Strohmann, 1997 .

A tale of two isomers (continued): is the phenyl hydride complex of chromium more stable than its benzene-bridged isomer?

K. Theopold, M. Bénard, X. López, 2008, Angewandte Chemie.

Discrete iridium pyridonate chains with variable metal valence: nature and energetics of the Ir-Ir bonding from DFT calculations.

L. Oro, M. Ciriano, C. Tejel, 2005, Inorganic chemistry.

BOND STRETCH ISOMERISM STILL ELUSIVE IN LINEAR TRIMETALLIC COMPLEXES. DFT CALCULATIONS ON CO3(DIPYRIDYLAMINE)4CL2

M. Bénard, M. Rohmer, 1998 .

The CrCr quadruple bond length: Ab initio study of ligand effects

R. Wiest, M. Bénard, 1983 .

DFT modelling of the [M–Pd–M]6+ metal atom chains (M = Ni, Pd): Structural, electronic and magnetic issues

M. Bénard, X. López, M. Rohmer, 2008 .

Linear trimetallic complexes with 24 d electrons: Magnetic interactions in [Ni3]6+ and [Ni–Pd–Ni]6+ dipyridylamide chain complexes from density functional theory

M. Bénard, X. López, M. Rohmer, 2006 .

A quasi-covalent metal-metal bond in an early-late heterobimetallic Ti-Pt complex stabilized by phosphinoenolate ligands.

R. Welter, P. Braunstein, M. Bénard, 2003, Chemical communications.

Rh2(O2CR)4(H2O)+2: theoretical confirmation of the σ2π4δ2δ★2π★3 ground state

M. Bénard, P. Mougenot, J. Demuynck, 1987 .

Single excitations on multideterminantal CI wavefunctions: A treatment of the left—right correlation in multiple metal—metal bonds. Theory

R. Wiest, M. Bénard, 1985 .

Two-dimensional triangular and square heterometallic clusters: influence of the closed-shell d10 electronic configuration.

R. Welter, P. Braunstein, M. Bénard, 2009, Angewandte Chemie.

Superlong metal-metal single bonds in bimetallic complexes of zirconium(III): extended Hueckel and ab initio SCF-CI study

M. Bénard, M. Rohmer, 1991 .

Electron-density distribution in crystals of tetra-μ-acetato-dimolybdenum(Mo–Mo)

M. Bénard, Y. Saito, K. Hino, 1981 .

A new generation of metal string complexes: structure, magnetism, spectroscopy, theoretical analysis, and single molecular conductance of an unusual mixed-valence linear [Ni5]8+ complex.

S. Peng, Gene-Hsiang Lee, Wei-Hsiang Tseng, 2007, Chemistry.

Electron delocalization in nickel metallic wires: a DFT investigation of Ni(3)(dpa)(4)Cl(2) and [Ni(3)(dpa)(4)](3+) (dpa = dipyridylamide) and extension to higher nuclearity chains.

M. Bénard, M. Rohmer, P. Kiehl, 2004, Inorganic chemistry.

Experimental and theoretical electron density analysis of metal-metal bonding in dichromium tetraacetate

E. Stevens, P. Coppens, M. Delucia, 1980 .

Cu-Pd-Cu and Cu-Pt-Cu linear frameworks: synthesis, magnetic properties, and theoretical analysis of two mixed-metal complexes of dipyridylamide (dpa), isostructural, and isoelectronic with [Cu3(dpa)4Cl2]+.

S. Peng, Gene-Hsiang Lee, M. Bénard, 2007, Inorganic chemistry.

Theoretical ab initio calculations of deformation densities in some binuclear metal complexes

M. Bénard, 1978 .

A triplet ground state for the planar conformation of (.mu.-NO)2[Co(.eta.5-C5H5)]2?

M. Bénard, P. Mougenot, J. Demuynck, 1987 .

Molecular orbital analysis of the metal-metal interaction in some carbonyl-bridged binuclear complexes

M. Bénard, 1979 .

An unusual dynamic Fe-Hg-Pd cluster with a palladium(0) fragment stabilized by d10-d10 heterometallic bonding.

R. Welter, P. Braunstein, M. Bénard, 2003, Angewandte Chemie.

Localization vs delocalization of the odd electron in nonsymmetric dirhodium(2+) complexes: an ab initio SCF/CI study of [Rh2(tcl)4]+ and [Rh2(tcl)4CO]+ (tcl = .omega.-thiocaprolactamate)

J. Poblet, M. Bénard, 1988 .

Framework fluxionality of organometallic oxides: synthesis, crystal structure, EXAFS, and DFT studies on [[Ru(eta6-arene)]4Mo4O16] complexes.

D. Laurencin, H. Stoeckli-Evans, G. Süss-Fink, 2004, Chemistry.

Host-guest adaptability within oxothiomolybdenum wheels: structures, studies in solution and DFT calculations.

J. Marrot, A. Kachmar, C. Piguet, 2007, Dalton transactions.

Relative basicities of the oxygen sites in [V10O28]6-. An analysis of the ab initio determined distributions of the electrostatic potential and of the Laplacian of charge density

J. Poblet, C. Bo, M. Bénard, 1992 .

Localization vs Delocalization of the Odd Electron in Nonsymmetric Rh5+ 2 Complexes: An ab initio SCF/CI Study of (Rh2(tcl)4)+ and (Rh2(tcl)4CO)+ (tcl: ω-Thiocaprolactamate).

J. Poblet, M. Bénard, 1988 .

Cuprophilicity, a still elusive concept: a theoretical analysis of the ligand-unsupported CuI–CuI interaction in two recently reported complexes

J. Poblet, M. Bénard, 1998 .

Electronic structure and bonding energetics of a complex undergoing intramolecular disproportionation: Ab initio two-configuration SCF and CI investigation on dichlorobis(diphosphinomethane)trioxodirhenium

T. Leininger, M. Costas, G. Jeung, 1992 .

A theoretical study of the metal-metal interaction in binuclear complexes of transition groups 6 and 7

M. Bénard, 1978 .

Tuning the thermodynamic stability of oxothiomolybdenum wheels: crystal structures, studies in solution and DFT calculations.

J. Marrot, A. Kachmar, S. Floquet, 2008, Dalton transactions.

Electronic structure of trans-[(η5-C5H5)Fe(CO)2]2 by He(I) and He(II) photoelectron spectroscopy and AB initio calculations

I. Fragalà, G. Granozzi, E. Tondello, 1980 .

Dynamic properties of a hexadecamolybdenum wheel: studies in solution and density functional theory calculations.

A. Kachmar, S. Floquet, E. Cadot, 2009, Inorganic chemistry.

A New Class of Efficient Electrocatalysts for the Reduction of Protons into Hydrogen Based on the [Mo2O2S2]2+ Building Block

B. Keita, A. Kachmar, S. Floquet, 2008 .

Theoretical aspects of the photochemistry of organometallics. 3. Potential energy curves for the photodissociation of pentacarbonyliron (Fe(CO)5)

R. Wiest, C. Daniel, A. Veillard, 1984 .

Synthesis and characterization of octa- and hexanuclear polyoxomolybdate wheels: role of the inorganic template and of the counterion.

J. Marrot, A. Dolbecq, P. Mialane, 2006, Inorganic chemistry.

The ground state of MoCr(O2CH)4 at theab initio SCF and CI levels. A symmetry adapted RHF energy functional with an artificial double minimum

R. Wiest, M. Bénard, 1984 .

Efficient computing of two-electron integrals for gaussian d-type orbitals

M. Bénard, 1976 .

Ab initio configuration interaction study of the metal-metal coupling in some zirconium(III) and titanium(III) dimers. Evidence for a superlong Zr-Zr bond in [Cp2Zr(.mu.-PR2)]2 and related complexes

M. Bénard, M. Rohmer, 1992 .

Symmetry dilemma and singlet instability for bis(.eta.5-2,4-cyclopentadien-1-yl)bis(.mu.-(nitrosyl-N:N)]diiron: a molecule with an artificial saddle point and two distinct local minima on the Restricted Hartree-Fock potential surface

M. Bénard, P. Mougenot, J. Demuynck, 1988 .

UV photoelectron spectrum and electronic structure of bis(.eta.5-cyclopentadienyl)di-.mu.-nitrosyldiiron: an interpretation by means of ab initio CI calculations

G. Granozzi, M. Bénard, P. Mougenot, 1987 .

A program system for ab initio MO calculations on vector and parallel processing machines. II : SCF closed-shell and open-shell iterations

Christian Bachmann, Roland Wiest, Marc Bénard, 1990 .

Ferromagnetic coupling induced by spin-orbit coupling in dipyridylamide linear trinuclear Cu-Pd-Cu and Cu-Pt-Cu complexes

D. Maynau, M. Bénard, M. Rohmer, 2012 .

A program system for ab initio MO calculations on vector and parallel processing machines III. Integral reordering and four-index transformation

Roland Wiest, Jean Demuynck, Marc Bénard, 1991 .

Electron Deformation Density Distributions in Binuclear Complexes of Transition Metals : Computation and Interpretation from AB Initio Molecular Orbital Wavefunctions

M. Bénard, 1982 .

Efficient evaluation of molecular integrals over s, p, d, f Gaussian basis sets

M. Bénard, M. Barry, M. Bénard, 1979, Comput. Chem..

Diversity in the Electronic Structures of Metallocarbohedrenes: Ab Initio Study of M8C12 (M = Ti, V, Zr, Nb) and Ti4M'4C12 (M' = V, Zr)

J. Poblet, C. Bo, M. Bénard, 1995 .

Ti8C12: a polytopal molecule with 36 Ti–C bonds

M. Rohmer, J. Poblet, C. Bo, 1993 .

Jahn-Teller distortion predicted for metallocarbohedrenes: an ab initio SCF geometry optimization of the lowest singlet and triplet states of titanium carbide (Ti8C12) in the Th and D2h point groups

M. Bénard, M. Rohmer, P. D. Vaal, 1992 .

Jahn‐Teller Distortion Predicted for Metallocarbohedrenes: An ab initio SCF Geometry Optimization of the Lowest Singlet and Triplet States of Ti8C12 in the Th and D2h Point Groups.

M. Bénard, M. Rohmer, P. D. Vaal, 2010 .

Ab Initio SCF and CI Investigations on Titanium-Carbon Clusters: Metallocarbohedrenes Ti8C12 and Cfc Crystallites Ti14C13

J. Poblet, C. Bo, M. Bénard, 1995 .

Ab initio SCF and DFT models of met-car adducts: Ti8C12(L)n (L = Cl, NH3, CO, C6H6; n = 4, 8)

J. Poblet, C. Bo, M. Bénard, 1996 .

The Structure and Growth Mechanism of Small Titanium Carbide Clusters: A Competition between C2 and C4 Carbon Chains

J. Poblet, C. Bo, M. Bénard, 1999 .

DFT Description of Binary Metal Met-Cars TixZryC12 (x + y = 8) and of Some Conformers of the M6C12, M7C12, and M8C13 Clusters (M = Ti, Zr)

J. Poblet, C. Bo, M. Bénard, 1997 .

DFT analysis of the activation and breaking of the Mo-N bond in a (mu-nitrido)dimolybdenum complex: is molybdenum tris(thiolate) an elusive intermediate?

M. Bénard, M. Rohmer, 2002, Inorganic chemistry.

Electron deformation density for the "supershort" chromium-chromium quadruple bond: a joint experimental and theoretical study

R. Wiest, A. Mitschler, B. Rees, 1982 .

Metal "capture" by a heterotrimetalloligand, heterometallic d(10)-d(10) interactions, and unexpected iron-to-platinum silyl ligand migration: a combined experimental and theoretical study.

R. Welter, P. Braunstein, M. Bénard, 2005, Journal of the American Chemical Society.

[Fe2(SR)2(mu-CO)(CNMe)6]2+ and analogues: a new class of diiron dithiolates as structural models for the H(ox)Air state of the fe-only hydrogenase.

Marc Bénard, Marie-Madeleine Rohmer, T. Rauchfuss, 2004, Journal of the American Chemical Society.

Electron distributions in peptides and related molecules. Experimental and theoretical study of Leu-enkephalin trihydrate

Roland Wiest, Claude Lecomte, Marc Bénard, 1994 .

Metal-metal bond length variability in Co(3)(dipyridylamide)(4)Cl(2): bond-stretch isomerism, crystal field effects, or spin transition process? A DFT study.

J. Malrieu, A. Strich, M. Bénard, 2001, Journal of the American Chemical Society.

Even-numbered metal chain complexes: synthesis, characterization, and DFT analysis of [Ni4(mu4-Tsdpda)4(H2O)2] (Tsdpda2- = N-(p-toluenesulfonyl)dipyridyldiamido), [Ni4(mu4-Tsdpda)4]+, and related Ni4 string complexes.

S. Peng, M. Bénard, X. López, 2006, Inorganic chemistry.

Dynamic, static, and theoretical electron deformation density for binuclear transition-metal complexes: dicobalt hexacarbonyl acetylene

R. Wiest, J. Poblet, M. Bénard, 1986 .

Dynamic, Static, and Theoretical Electron Deformation Density for Binuclear Transition-Metal Complexes: Dicobalt Hexacarbonyl Acetylene.

R. Wiest, J. Poblet, M. Bénard, 1986 .

Hartree–Fock instabilities in the trisulphur–trinitride anion

J. Paldus, M. Bénard, W. Laidlaw, 1985 .

Highly Reduced Polyoxometalates: Ab Initio and DFT Study of [PMo8V4O40(VO)4](5)(.).

C. de Graaf, J. Poblet, C. Bo, 2005, Journal of Chemical Theory and Computation.

Structural Versatility in Polyoxometalates and in Some Linear Trimetallic Complexes: An Electronic Interpretation

M. Bénard, M. Rohmer, 2002 .

Changing the oxothiomolybdate ring from an anionic to a cationic receptor.

J. Marrot, F. Taulelle, M. Henry, 2007, Inorganic Chemistry.

Structure, Reactivity, and Growth Pathways of Metallocarbohedrenes M8C12 and Transition Metal/Carbon Clusters and Nanocrystals: A Challenge to Computational Chemistry

M. Bénard, M. Rohmer, 2000 .

Isotropic non-Heisenberg behavior in M3(dpa)4Cl2 extended metal atom chains.

C. de Graaf, M. Bénard, X. López, 2010, Journal of Physical Chemistry A.

Structure and magnetism of [M3](6/7+) metal chain complexes from density functional theory: analysis for copper and predictions for silver.

F. Cotton, C. Gaudin, J. Berry, 2006, Inorganic Chemistry.

A program system for ab initio mo calculations on vector and parallel processing machines I. Evaluation of integrals

Marc Bénard, Marie-Madeleine Rohmer, René Ernenwein, 1990 .

Why Are [Cu(8)Te(12)](4)(-) Cage Clusters and Metallocarbohedrenes M(8)C(12) Topologically Different? An ab Initio SCF Study.

J. Poblet, M. Bénard, M. Rohmer, 1996, Inorganic Chemistry.

Trioxorhenium and Trioxotechnetium as Strong Acceptor Groups. 3. Charge Transfer and Bonding Energetics in O3M-M(CO)5 (M = Re,Tc)

J. Poblet, M. Costas, M. Bénard, 1995 .

Quantum chemistry without diagonalization: An extension of the Lanczos method to molecules and solids

R. Riedinger, M. Bénard, 1991 .

Coupled-pair theories and Davidson-type corrections for quasidegenerate states: the H4 model revisited

P. Wormer, J. Paldus, M. Bénard, 1988 .

Trapping of an activated HF molecule inside a double four-ring unit: a quantum chemical model of the microporous fluorinated gallium phosphate ULM-18.

F. Taulelle, J. Poblet, M. Bénard, 2001, Journal of the American Chemical Society.

DFT modeling of sandwich complexes involving cationic palladium chains and polyenic or polycyclic aromatic hydrocarbons.

M. Bénard, M. Rohmer, Pierre Labéguerie, 2007, Inorganic chemistry.