G. Berthier

发表

Structure and stability of spheroalkanes (CH)10

G. Scalmani, A. Rassat, Dominique-Esther Seroussi, 1995 .

On the lowest-lying states and electronic structure of the ScN+ and ScP+ isovalent ions

J. Flament, G. Berthier, S. Elkhattabi, 1999 .

On the electronic structure and spectroscopy of the ScN molecule

J. Flament, G. Berthier, S. Elkhattabi, 1998 .

Forces at the nuclei of a molecule in the presence of non-uniform electric field

M. Defranceschi, P. Lazzeretti, G. Berthier, 1997 .

σ and π Electrons in theoretical organic chemistry

G. Del Re, Werner Kutzelnigg, W. Kutzelnigg, 1971 .

Electronic Structure Theory in Momentum Space

M. Defranceschi, J. Delhalle, G. Berthier, 1989 .

Direct momentum-space calculations for molecules

J. Navaza, G. Tsoucaris, M. Defranceschi, 1985 .

Ab initio one-electron property calculations

R. Broer, G. Berthier, G. D. Brouckère, 1980 .

Quantum‐Mechanical Calculations of Molecular Force Fields at the SCF Ab Initio Level Methyl Halides as Test Cases

G. Berthier, 1980 .

Vibrational properties of polyatomic molecules by quantum-chemical methods: I. Test-calculations on force constants and infra-red intensities

E. Taillandier, G. Berthier, M. Suard, 1978 .

Polarization functions for the calculations of polarizability and hyperpolarizability. Application to the helium atom and the hydrogen molecule

J. Flament, G. Berthier, N. B. Kassimi, 1992 .

Dipole moments and polarizabilities of some substituted pyridine-1-oxides for optoelectronics

G. Tsoucaris, M. Defranceschi, P. Lazzeretti, 1992 .

Correlation Coefficients for Electronic Wave Functions

W. Kutzelnigg, G. Re, G. Berthier, 1968 .

He I photoelectron spectroscopy of four isotopologues of formic acid: HCOOH, HCOOD, DCOOH and DCOOD

H. Baumgärtel, S. Leach, D. Talbi, 2003 .

ECCENTRIC ORBITALS FOR SIGMA FREE RADICALS: VINYL AND PHENYL AS TEST-CASES

G. Berthier, 1995 .

Vibrational properties of polyatomic molecules by quantum chemical methods

E. Taillandier, G. Berthier, T. B. Lakdar, 1980 .

ABINITIO ONE-ELECTRON PROPERTY CALCULATIONS .3. PENTACYCLIC MOLECULES - C5H6, C4H5N, C4H4O, C4H4S, C4H6S

R. Broer, G. Berthier, W. Nieuwpoort, 1982 .

Electronic structure of metal monocarbonyls

G. Berthier, M. Suard, A. Daoudi, 1990 .

Electronic spectra and trans-cis isomerism of streptopolymethine cyanines. A CS INDO CI study

G. Ponterini, G. Berthier, F. Momicchioli, 1990 .

Molecular aspects of the β-decay in Tc clusters

M. Defranceschi, G. Berthier, 2002 .

Simulation of ab initio results for palladium and rhodium clusters by tight‐binding calculations*

M. Defranceschi, G. Berthier, O. Salvetti, 2001 .

Perturbations into high-order WKB schemes for solving one-dimensional quantum-mechanical models

G. Berthier, H. Gervais, 1995 .

Electronic structure and bonding of transition metal complexes MCO (M Ru, Os)

G. Berthier, M. Suard, A. Daoudi, 1988 .

All-electron calculations of open-shell polyatomic molecules: II. Construction of quasi-localized molecular orbitals in vinyl and formaldiminoxyl radicals

P. Millié, G. Berthier, F. Maeder, 2009 .

Localization and Relocalization in Orbital Theories

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

HYDROGEN BONDING EFFECTS IN QUANTUM MECHANICAL FORE FIELDS OF PYRIMIDINE BASES : URACIL

M. Ghomi, G. Berthier, A. Aamouche, 1998 .

A comparative theoretical study of the hydrogen bonding between cyanide or isocyanide hydrides and water

G. Berthier, N. Djebra-Belmessaoud, M. N. Achour, 2010 .

Chemical Reactivity in Interstellar Space

G. Berthier, 2003 .

Theoretical study of a basic process in interstellar nitrogen chemistry : reaction of N with OH

M. Gerin, Y. Viala, F. Pauzat, 1993 .

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

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

On the dependence of the energy given by a CI limited to double substitutions with respect to the number of electrons

W. Kutzelnigg, B. Lévy, G. Berthier, 1977 .

Theoretical study of trans-cis photoisomerism in polymethine cyanines

G. Berthier, F. Momicchioli, I. Baraldi, 1988 .

Generalized brillouin theorem for multiconfigurational SCF theories

Bernard Levy, B. Lévy, G. Berthier, 1968 .

π-electron approximation in pyridine and related compounds

G. Berthier, A. Veillard, 1966 .

Comparison of correlation effects from CI calculations including polarization or eccentric basis functions: BH, CH+, BeH− as test cases

J. Flament, G. Berthier, A. Boucekkine, 1988 .

Half a Century Of Hybridization

G. Berthier, C. Barbier, 2000 .

Some remarks on approximation formulae used for molecular calculations

G. Re, G. Berthier, A. Veillard, 1966 .

Ab Initio second-order perturbation calculations for excited and ionized states of benzene isomers

B. Lévy, P. Millié, G. Berthier, 2009 .

Geometric Structure and Vibrational Spectrum of Tetrahydrofuran

H. Jobic, G. Berthier, C. Coulombeau, 1993 .

Theoretical Study of Sticking Processes on Molecular Models of Silica Surfaces

I. Ciofini, C. Adamo, G. Berthier, 2006 .

On symmetry dilemmas in ab initio SCF studies of allyl radical and ethylene

G. Berthier, J. McKelvey, 1976 .

LCAO Self‐Consistent Field Calculations of the π‐Electrons Energy Levels and Electronic Structure of Fulvene

G. Berthier, 1953 .

All‐electron calculations of open‐shell polyatomic molecules I. SCF wave function in gaussians for methyl and vinyl radicals

P. Millié, G. Berthier, 2009 .

Molecular force fields of uracil and thymine, through neutron inelastic scattering experiments and scaled quantum mechanical calculations☆

J. Flament, M. Ghomi, H. Jobic, 1996 .

On the Structure of the Magnesium Difluoride Molecule

P. Millié, G. Berthier, M. Astier, 1972 .

Natural Hypsochromic Shifts on Phenyl Substitution

B. Pullman, G. Berthier, J. Baudet, 1953 .

Potency ranking of triterpenoids as inducers of a cytoprotective enzyme and as inhibitors of a cellular inflammatory response via their electron affinity and their electrophilicity index.

Vincent Zoete, Paul Talalay, Gaston Berthier, 2010, Chemico-biological interactions.

Comment on "Assessing the efficacy of nonsteroidal anti-inflammatory drugs through the quantum computation of molecular ionization energies".

R. Bensasson, G. Berthier, Vincent Zoote, 2009, The journal of physical chemistry. A.

Full finite perturbation calculations of NMR screening constants and higher order effects

G. Berthier, A. Boucekkine, M. N. Achour, 1988 .

Basis‐set effects on calculated molecular magnetic properties

G. Berthier, A. Boucekkine, G. Boucekkine-Yaker, 1984 .

Reappraisal of the Sudden Polarization in Olefins

G. Berthier, 1980 .

Reassessment of the ground state reaction by quantum chemistry methods

G. Berthier, A. Boucekkine, M. N. Achour, 2001 .

Molecular Valence States and Binding Energies

B. Lévy, G. Berthier, P. Vermeulin, 1976 .

Some Recent Developments in the Theory of Coordination Compounds of Metals

G. Berthier, 1974 .

The electrostatic molecular potential for imidazole, pyrazole, oxazole and isoxazole

Jacopo Tomasi, R. Bonaccorsi, J. Tomasi, 1972 .

Ab initioone-electron property calculations: V. Miscellaneous heterocycles and related compounds

G. Berthier, G. D. Brouckère, G. Brouck̀ere, 1983 .

The Basis Problem

G. Re, G. Berthier, J. Serre, 1980 .

Intramolecular charge transfer and trans-cis isomerization of the DCM styrene dye in polar solvents. A CS INDO MRCI study

P. Millié, S. Marguet, G. Berthier, 1992 .

Chemical reactivity of second-row transition metal clusters from Hückel-type calculations

M. Defranceschi, G. Berthier, 2009 .

Revival of Parametrized Theoretical Methods for Applied Science Studies: The Example of Transition-Metal Clusters

C. Bris, M. Defranceschi, G. Berthier, 2003 .

Theoretical study of the binding of the chloride anion to water and alcohols

G. Berthier, A. Pullman, R. Savinelli, 1997 .

Theoretical study of binding of tetramethylammonium ion with aromatics

G. Berthier, A. Pullman, R. Savinelli, 1997 .

Looking for the PC bond in space: HPCO and HPCS as possible tracers.

F. Pauzat, G. Berthier, Y. Ellinger, 2001, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Effect of molecular environment on the vibrational dynamics of pyrimidine bases as analysed by NIS, optical spectroscopy and quantum mechanical force fields

M. Ghomi, G. Berthier, A. Aamouche, 1997 .

Exponential transformation of molecular orbitals. II. General formulation for UHF calculations and application to diatomics and molecular fragments

P. Archirel, G. Berthier, P. Vermeulin, 1981 .

G. Berthier, C. Barbier, F. Momicchioli, 1998 .

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 .

The Occurrence of Hypsochromic Shifts on Alkyl Substitution: Structure and Color of Methylated Derivatives of Azulene

B. Pullman, G. Berthier, M. Mayot, 1950 .

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 .

Vibrational modelling in large polycyclic aromatic hydrocarbons

P. Youkharibache, J. Flament, G. Berthier, 1992 .

Compared performances of the molecular orbital and density functional theories for fragments of biomolecules

M. Ghomi, G. Berthier, A. Aamouche, 1997 .

Study of the electronic structure and spectra of diphenylcarbene conformers in their ground state and lower excited states

J. Flament, O. Parisel, G. Berthier, 1993 .

The electronic spectra of benzene and its conjugated isomers: A full perturbative CI approach

J. Malrieu, G. Berthier, B. Huron, 1976 .

Topological implications of Y-conjugation for electronic transitions of cyanine dyes

G. Berthier, J. Fleury, L. Grajcar, 1987 .

A scaled force field for tetrahydrofuran and its isotopomers from quantum mechanical calculations and infrared and Raman spectra

J. Flament, G. Berthier, E. Gallinella, 1994 .

General and theoretical aspects of the carbonyl group

G. Berthier, J. Serre, 2010 .

Conformational dependence of electronic spectra and zero-field splitting parameters in 2-naphthylphenylcarbene

O. Parisel, G. Berthier, E. Migirdicyan, 1995 .

Components of the interaction energy of benzene with Na+ and methylammonium cations

Roger Savinelli, Alberte Pullman, G. Berthier, 2001 .

Bonding in the CuCH4+ and FeCO+ cations

R. Cimiraglia, H. Mestdagh, G. Berthier, 1992 .

A tentative interpretation for the difference in the abundance ratios HCO(+)/CO and HCS(+)/CS in interstellar space

A. P. Hickman, D. Talbi, F. Pauzat, 1989 .

Protonated interstellar ions of diatomic molecules : quantum-mechanical predictions

G. Berthier, 1984 .

Quantum astrochemistry : Prospects and examples

F. Pauzat, G. Berthier, Tao Yuanqi, 1984 .

Etudes theoriques de molecules interstellaires soufrees

F. Pauzat, G. Berthier, Yuanqi Tao, 1983 .

Ab initio one-electron property calculations IV. Hexacyclic molecules and related compounds

G. Berthier, G. D. Brouckère, G. Brouck̀ere, 1982 .

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 .

Theoretical and photophysical study of photoisomerism of cyanine dyes: bisphenylaminopentamethine cyanine (BPPC)

M. Caselli, G. Ponterini, G. Berthier, 1995 .

Relationship between orthogonalization and orbital localization procedures

B. Lévy, G. Berthier, 1977 .

Structure and stability of (CuNO)+ isomers

G. Berthier, C. Rolando, A. Daoudi, 1996 .

Threshold Photoionization Study of Fe(CO)5 versus ab Initio Calculations

O. Dutuit, C. Alcaraz, C. Angeli, 1997 .

Methyl substitution effects on the electronic structures and spectra of m-xylylene biradicals

G. Berthier, J. Baudet, A. Despres, 1986 .

571. Conjugation in unsaturated systems containing hetero-atoms. Part II. Refined treatment of isoxazole, the phenylisoxazoles, and the benzisoxazoles

G. Re, G. Berthier, 1965 .

Reply Reply to a comment on “overlap revisited”

L. Salem, T. Koga, G. Berthier, 1990 .

Force field for platinum binding to adenine

Richard Lavery, Jirí Kozelka, Roger Savinelli, 1993, J. Comput. Chem..

Symmetry properties in position and momentum space

M. Defranceschi, G. Berthier, 1990 .

Configuration interaction calculations on the X1 Sigma + ground state and low-lying A1 Pi and 1 Delta excited states of the PN molecule. I. Potential energy curve of the X1 Sigma + state of PN. Miscellaneous spectroscopic observables

G. Berthier, D. Feller, G. D. Brouckère, 1992 .

CI effects on one-electron properties: the case of the electric quadrupole moment of OCS

G. Berthier, D. Feller, G. D. Brouckère, 1987 .

The N2 problem in molecular CI calculations

B. Lévy, G. Berthier, A. Meunier, 1976 .

Electronic properties of inorganic benzenes

G. Berthier, A. Boucekkine, D. Hammoutène, 1995 .

The semiempirical challenge for the calculation of molecular hyperpolarizabilities

G. Berthier, A. Boucekkine, D. Hammoutène, 1993 .

Hyperpolarizabilities of substituted benzene molecules: MNDO calculations

G. Berthier, A. Boucekkine, D. Hammoutène, 1992 .

The electronic structure of N-methyl-3pyridone and its representation

B. Lévy, G. Berthier, L. Paoloni, 1970 .

FORM FACTORS DIRECTLY DETERMINED FROM MOMENTUM SPACE HARTREE-FOCK SOLUTIONS : H2 AND LI2

J. Navaza, G. Tsoucaris, M. Defranceschi, 1997 .

Numerical solution of Hartree–Fock equations for a polyatomic molecule: Linear H3 in momentum space

M. Defranceschi, G. Berthier, M. Suard, 1984 .

All electron calculations of open‐shell polyatomic molecules. III. Perturbation treatment of the spin polarization in vinyl and methyl radicals

B. Lévy, P. Millié, G. Berthier, 1972 .

Nonlinear optical properties of organic crystals with hydrogen‐bonded molecular units: The case of urea

J. Zyss, G. Berthier, 1982 .

FEATURES OF THE ELECTRONIC STRUCTURE OF THE IRON-PORPHYRIN COMPLEXES WITH SPECIAL REFERENCE TO THE OXIDO-REDUCTIVE PROPERTIES OF CYTOCHROMES.

B. Pullman, G. Berthier, C. Spanjaard, 1960, Proceedings of the National Academy of Sciences of the United States of America.

Double perturbation calculation of the Jgem nuclear spin-spin coupling constant of methane

B. Lévy, G. Berthier, C. Barbier, 1971 .

Electronic structure and dipole moment of the hypothetical cross-conjugated isomer of cyclo-octatetraene

B. Pullman, G. Berthier, 1949 .

Natural orbitals in the CIPSI algorithm

J. Flament, G. Berthier, A. Daoudi, 1988 .

Use of perturbed first-order density matrices in multi-reference configuration interaction expansions

J. Flament, G. Re, G. Berthier, 1990 .

Ab initio calculation of magnetic susceptibilities and screening constants using gauge invariant Gaussian orbitals

G. Berthier, A. Boucekkine, M. Zaucer, 1983 .

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 .

Mapping the many-electron generalised spin-exchange Hamiltonian to accurate post-HF calculations

V. Barone, I. Ciofini, C. Adamo, 2005 .

Ground State Properties of the Nucleic Acid Constituents Studied by Density Functional Calculations. I. Conformational Features of Ribose, Dimethyl Phosphate, Uridine, Cytidine, 5‘-Methyl Phosphate−Uridine, and 3‘-Methyl Phosphate−Uridine

M. Ghomi, N. Leulliot, G. Scalmani, 1999 .

Potency ranking of triterpenoids as inducers of a cytoprotective enzyme and as inhibitors of a cellular inflammatory response via their electron affinity and their electrophilicity index.

V. Zoete, R. Bensasson, A. Dinkova-Kostova, 2010, Chemico-biological interactions.

Neutron Inelastic Scattering, Optical Spectroscopies, and Scaled Quantum Mechanical Force Fields for Analyzing the Vibrational Dynamics of Pyrimidine Nucleic Acid Bases. 2. Thymine

M. Ghomi, H. Jobic, G. Berthier, 1996 .

Rototranslational and Virial Sum Rules for Geometrical Derivatives of Second-Order Properties and Nuclear Electric Hypershieldings

M. Defranceschi, P. Lazzeretti, G. Berthier, 1995 .

Symmetry components analysis of nuclear spin-spin coupling constants

G. Berthier, C. Barbier, 1967 .