R. Subra

发表

Ethylene and formaldehyde chemisorption on small nickel(III) and nickel aluminium clusters: extended Hückel calculations

C. Barbier, Qi Minglong, R. Subra, 1989 .

Enthalpies of formation and stabilization energies of α and β substituted propyl radicals: an ab initio study

A. Grand, R. Subra, R. Arnaud, 1993 .

Ab initio mechanistic study of radical reactions: The regioselectivity of the addition of atomic hydrogen to fluoroacetylene and 1,1-difluoroethylene

R. Subra, J. Douady, R. Arnaud, 1984 .

Theoretical approach to fluorine substitution in X2NO and X2CN free radicals. Comparison between ab initio UHF and RHF + perturbation treatments

V. Barone, N. Russo, F. Lelj, 1983 .

Interplay of direct and indirect coupling contributions in proton hyperfine splitting constants of alkyl radicals

P. Millié, A. Rassat, G. Berthier, 1971 .

Cis-5-hydroperoxy-6-hydroxy-5,6-dihydrothymine: crystal structure and theoretical investigations of the electronic properties by DFT

J. Cadet, A. Grand, R. Subra, 1998 .

The relationships between 19F substituent chemical shifts and electron populations in para and meta substituted α-fluoro-Z-cinnamic esters

R. Subra, R. Arnaud, C. Béguin, 1990 .

A quadratically convergent SCF procedure

B. Lévy, R. Subra, J. Douady, 1979 .

NON-EMPIRICAL CALCULATIONS ON THE CONFORMATION AND HYPERFINE-STRUCTURE OF THE SILYL RADICAL - INFLUENCE OF VIBRATIONAL EFFECTS

V. Barone, F. Pauzat, R. Subra, 1979 .

Perturbative configuration interaction using localized orbitals in the INDO hypothesis. I. Theory and applications to energetical problems

V. Barone, R. Subra, J. Douady, 1980 .

Fe(CO)4XXX radical anion: theoretical study of the electronic structure and magnetic properties

Louis Noodleman, A. Grand, P. Krusic, 1991 .

Coordination chemistry of the nitronyl and imino nitroxides. Linear chain adducts with rhodium(II) trifluoroacetate dimer

A. Grand, R. Subra, P. Rey, 1989 .

.sigma.-Assisted exchange interactions in linear adducts of nitroxides with dirhodium tetrakis(trifluoroacetate)

A. Grand, R. Subra, P. Rey, 1987 .

Structures and spectroscopic characteristics of 5,6-dihydro-6-thymyl and 5,6-dihydro-5-thymyl radicals by an integrated quantum mechanical approach including electronic, vibrational, and solvent effects

V. Barone, J. Cadet, N. Rega, 1998 .

Spin density in a nitronyl nitroxide free radical. Polarized neutron diffraction investigation and ab initio calculations

V. Barone, B. Delley, E. Ressouche, 1994 .

Structure and hyperfine parameters of cyclopropyl and bicyclobutyl radicals from post‐Hartree–Fock computations

V. Barone, R. Subra, 1996 .

ESR features of the bicyclobutyl radical revisited. A counterintuitive ordering of short- and long-range isotropic hyperfine coupling constants

V. Barone, C. Adamo, A. Grand, 1995 .

Coordination Chemistry of the Nitronyl and Imino Nitroxides. Linear Chain Adducts with Rhodium(II) Trifluoroacetate Dimer.

A. Grand, R. Subra, P. Rey, 1989 .

σ-Assisted Exchange Interactions in Linear Adducts of Nitroxides with Dirhodium Tetrakis(trifluoroacetate).

A. Grand, R. Subra, P. Rey, 1988 .

X-ray diffraction characterization and electronic structure of a complex of copper(II) with a nitroxyl-.beta.-ketoester: bis[2,2,6,6-tetramethylpiperidin-4-yl-1-oxy) pivaloylacetato]copper(II)

A. Grand, R. Subra, P. Rey, 1983 .

Three-center binding of a nitroxyl free radical to copper(II) bromide

A. Caneschi, A. Grand, R. Subra, 1988 .

Nonempirical calculations on the conformation and hyperfine structure of the nitroxide and ketyl groups. Consequences of out-of-plane bending on hyperfine interactions

A. Rassat, G. Berthier, R. Subra, 1975 .

Structure and magnetic properties of benzyl, anilino, and phenoxyl radicals by density functional computations

V. Barone, C. Adamo, A. Matteo, 1998 .

Structure and ESR features of glycine radical in its zwitterionic form

Vincenzo Barone, Carlo Adamo, André Grand, 1995 .

Ab initio study of the electronic structure and hyperfine coupling properties in simple hydrocarbon radicals. II. Short‐range and long‐range interactions in alkyl free radicals

B. Lévy, P. Millié, G. Berthier, 1975 .

Development and validation of force‐field parameters for molecular simulations of peptides and proteins containing open‐shell residues

V. Barone, R. Subra, G. Capecchi, 1997 .

STRUCTURE AND ESR FEATURES OF GLYCINE RADICAL

V. Barone, C. Adamo, A. Grand, 1995 .

Structures, hyperfine parameters, and inversion barriers of cyclopropyl and oxiranyl radicals

V. Barone, C. Adamo, R. Subra, 1996 .

Vibrational modulation effects on the hyperfine coupling constants of fluoromethyl radicals

V. Barone, A. Grand, R. Subra, 1993 .

Ab initio study of the electronic structure and hyperfine coupling in simple hydrocarbon radicals. I. Test of the calculation method on methyl and vinyl

A. Rassat, G. Berthier, R. Subra, 1975 .

Abinitio study of the vibrational dependence of hyperfine coupling constants in the methyl, silyl, and formaldehyde anion radicals

V. Barone, F. Pauzat, R. Subra, 1980 .

Analysis of NMR and EPR Coupling Constants Using Localized Orbitals

B. Lévy, P. Millié, R. Subra, 1975 .

Ab initio SCF+CI study of the vibrational effects in the electron spin resonance spectrum of the simplest nitroxide radical: H2NO

H. Gritli, F. Pauzat, R. Subra, 1984 .

Theoretical approach to the structure and hyperfine coupling constants of nonrigid radicals: the case of dihydronitrosyl radical

V. Barone, A. Grand, R. Subra, 1993 .

Ab Initio Study of Ullman's Nitroxide Biradicals. Exchange Coupling versus Structural Characteristics Analysis

R. Caballol, A. Grand, R. Subra, 1995 .

Exponential transformation of molecular orbitals: A quadratically convergent SCF procedure. I. General formulation and application to closed-shell ground states

B. Lévy, R. Subra, J. Douady, 1980 .

The PCILO method at the INDO level

R. Subra, J. Douady, Y. Ellinger, 1978 .

Theoretical investigation of the EPR spectrum of the cyclopropyl radical

V. Barone, A. Grand, R. Subra, 1993 .

Theoretical analysis of long-range hyperfine interactions in aliphatic free radicals. Orgin of the W and anti-W rules

A. Rassat, G. Berthier, R. Subra, 1973 .

CONFORMATIONAL BEHAVIOR AND MAGNETIC-PROPERTIES OF ORGANIC RADICALS DERIVED FROM AMINO-ACID-RESIDUES - THE DIPEPTIDE ANALOG OF GLYCINE RADICAL

V. Barone, C. Adamo, M. Fontecave, 1995 .

Ab initio study of the nitronyl and imino nitroxides. Relation between electronic structure and magnetic properties in metal-nitroxide complexes

V. Barone, A. Grand, R. Subra, 1991 .

Vibrational Modulation Effects on EPR Spectra

V. Barone, A. Grand, R. Subra, 1996 .