M. Rohmer

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Calculated ground-state properties and optical spectrum of model carbonylheme complexes

Z. Herman, G. Loew, M. Rohmer, 2009 .

Electronic structure and properties of model oxy and carboxy ferrous cytochrome P450: Comparison of semiempirical and ab-initio calculations

G. Loew, M. Rohmer, 2009 .

STRUCTURE, SPECTRA, AND FUNCTION OF MODEL CYTOCHROME P450

Z. Herman, A. Goldblum, G. Loew, 1981, Annals of the New York Academy of Sciences.

Excited states and electronic spectrum of ferrocene

A. Veillard, M. Rohmer, M. H. Wood, 1974 .

A discussion of the bonding in ferrocene from an ab initio LCAO MO SCF calculation

A. Veillard, M. Rohmer, 1975 .

Electronic ground state of iron(II)porphyrin. Ab initio SCF and CI calculations and computed electron deformation densities

M. Rohmer, 1985 .

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.

Comparison of the four widely used HF pseudopotentials: the group 1, 2 and 8 atoms

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

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

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

(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.

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.

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 .

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 .

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 .

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

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

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 .

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 .

Binding of dioxygen to metal complexes. The oxygen adduct of Co(acacen)

A. Veillard, A. Dedieu, M. Rohmer, 1976 .

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 .

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 .

Palladium Complexes with a New Hemilabile Bis(oxazoline)phenylphosphonite Ligand. Characterization of an Unprecedented Chloro Palladium(II)−(η1-Allyl) Complex‖

A. DeCian, Fr'ed'eric Naud, A. Dedieu, 2001 .

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.

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 .

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.

Synthesis and structure of heterometallic compounds of [RuNO(NO2)4OH]2− with triphenyl phosphine oxide complexes of Co(II), Ni (II), and Zn(II)

A. Varnek, A. Virovets, M. Rohmer, 2007 .

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.

A “double-zeta” type wavefunction for an organometallic: Bis-(π-allyl)nickel

A. Veillard, M. Rohmer, J. Demuynck, 1974 .

Photoelectron spectrum of bis-(π-allyl)nickel

A. Veillard, M. Rohmer, 1973 .

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.

Bulk properties or not: The electronic structure of small metal clusters

A. Veillard, A. Strich, M. Rohmer, 1981 .

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 .

Valence ionization potentials of anionic phosphate esters: An ab initio quantum mechanical study

A. Veillard, P. Lebreton, M. Rohmer, 1997 .

Decades of Theoretical Work on Protonated Hydrates

Elise Kochanski, R. Kelterbaum, S. Klein, 1997 .

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

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

Conformational preferences of the axial ligands in some metalloporphyrins. A theoretical study

A. Veillard, A. Strich, M. Rohmer, 1984 .

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 .

Structure of Mn2(CO)10 and Mn2(CO)9: Insights from ab initio calculations

A. Veillard, M. Rohmer, 1992 .

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.

A DFT based ligand field study of the EPR spectra of Co(II) and Cu(II) porphyrins

M. Atanasov, C. Daul, M. Rohmer, 2006 .

Photochemical cleavage of the metal—carbon bond in aluminium porphyrins: Insights from ab initio calculations

M. Rohmer, 1989 .

Ab Initio Calculations of Metalloporphyrins

A. Veillard, A. Dedieu, M. Rohmer, 1982 .

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 .

Theoretical Studies of the Structure of Heme Models

A. Veillard, A. Dedieu, M. Rohmer, 1980 .

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 .

OXYGEN BINDING TO MANGANESE PORPHYRIN. AN AB INITIO CALCULATION

A. Dedieu, M. Rohmer, 1977 .

Structure and properties of a model of deoxyheme, an ab initio SCF calculation

A. Veillard, A. Dedieu, M. Rohmer, 1983 .

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 .

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.

Electronic Structure of Metallloporphyrins. Ab Initio CI Calculations

M. Rohmer, 1986 .

The nature of oxygen binding in heme models

A. Veillard, A. Dedieu, H. Veillard, 2010 .

End-on versus side-on coordination of dioxygen: An ab initio calculation for peroxotitaniumporphyrin

A. Veillard, A. Dedieu, M. Rohmer, 2009 .

Gas phase structure of beryllocene, an ab initio LCAO MO SCF study

M. Rohmer, J. Demuynck, 1978 .

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.

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.

Ab initio MO-SCF study of ethylene episulfide, episulfoxide, and episulfone

B. Roos, M. Rohmer, 1975 .

Cobalt tetracarbonyl hydride and cobalt tricarbonyl hydride revisited: structure and electronic states through ab initio calculations

C. Daniel, A. Veillard, M. Rohmer, 1990 .

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 .

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 .

Theoretical study of the electron density in iron(II) porphyrin bis(water)

M. Rohmer, 1989 .