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Results: 1-25/26
Authors:
SIDORENKOVA H
CHENTIT M
JOUAITI A
TERRON G
GEOFFROY M
ELLINGER Y
Citation: H. Sidorenkova et al., THE DIPHOSPHAALLENE RADICAL-ANION - EPR AND THEORETICAL INVESTIGATIONS, Perkin transactions. 2, (1), 1998, pp. 71-74
Authors:
GRANUCCI G
CASSAMCHENAI P
ELLINGER Y
Citation: G. Granucci et al., A CHEMICAL APPLICATION OF THE ALGEBRAIC CONCEPT OF INTERNAL SPACE, The Journal of chemical physics, 108(6), 1998, pp. 2538-2544
Authors:
WESOLOWSKI TA
ELLINGER Y
WEBER J
Citation: Ta. Wesolowski et al., DENSITY-FUNCTIONAL THEORY WITH AN APPROXIMATE KINETIC-ENERGY FUNCTIONAL APPLIED TO STUDY STRUCTURE AND STABILITY OF WEAK VAN-DER-WAALS COMPLEXES, The Journal of chemical physics, 108(15), 1998, pp. 6078-6083
Authors:
TALBI D
ELLINGER Y
Citation: D. Talbi et Y. Ellinger, POTENTIAL-ENERGY SURFACES FOR THE ELECTRONIC DISSOCIATIVE RECOMBINATION OF HCNH- ASTROPHYSICAL IMPLICATIONS ON THE HCN( )HNC ABUNDANCE RATIO/, Chemical physics letters, 288(1), 1998, pp. 155-164
Authors:
WESOLOWSKI TA
PARISEL O
ELLINGER Y
WEBER J
Citation: Ta. Wesolowski et al., COMPARATIVE-STUDY OF BENZENE-CENTER-DOT-CENTER-DOT-CENTER-DOT-X (X = O-2, N-2, CO) COMPLEXES USING DENSITY-FUNCTIONAL THEORY - THE IMPORTANCE OF AN ACCURATE EXCHANGE-CORRELATION ENERGY DENSITY AT HIGH REDUCED DENSITY GRADIENTS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(42), 1997, pp. 7818-7825
Authors:
PARISEL O
HANUS M
ELLINGER Y
Citation: O. Parisel et al., INTERSTELLAR SILICON-NITROGEN CHEMISTRY .4. WHICH REACTION PATHS TO HSIN AND HNSI - AN EXTENSIVE AB-INITIO INVESTIGATION WITH CRUCIAL CONSEQUENCES FOR MOLECULAR ASTROPHYSICS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(3), 1997, pp. 299-309
Authors:
CHENTIT M
SIDORENKOVA H
JOUAITI A
TERRON G
GEOFFROY M
ELLINGER Y
Citation: M. Chentit et al., THE STRUCTURE OF DIPHOSPHAALLENIC RADICAL CATIONS AS EVIDENCED BY EPREXPERIMENTS AND AB-INITIO CALCULATIONS, Perkin transactions. 2, (5), 1997, pp. 921-925
Authors:
PAUZAT F
TALBI D
ELLINGER Y
Citation: F. Pauzat et al., THE PAH HYPOTHESIS - A COMPUTATIONAL EXPERIMENT ON THE COMBINED EFFECTS OF IONIZATION AND DEHYDROGENATION ON THE IR SIGNATURES, Astronomy and astrophysics, 319(1), 1997, pp. 318-330
Authors:
PARISEL O
HANUS M
ELLINGER Y
Citation: O. Parisel et al., INTERSTELLAR SILICON-NITROGEN CHEMISTRY .1. THE MICROWAVE AND THE INFRARED SIGNATURES OF THE HSIN, HNSI, HSINH2, HNSIH2, AND HSINH+ SPECIES, Chemical physics, 212(2-3), 1996, pp. 331-351
Authors:
PARISEL O
ELLINGER Y
Citation: O. Parisel et Y. Ellinger, 2ND-ORDER PERTURBATION-THEORY USING CORRELATED ORBITALS .2. A COUPLEDMCSCF PERTURBATION STRATEGY FOR ELECTRONIC-SPECTRA AND ITS APPLICATIONS TO ETHYLENE, FORMALDEHYDE AND VINYLIDENE, Chemical physics, 205(3), 1996, pp. 323-349
Authors:
PARISEL O
HANUS M
ELLINGER Y
Citation: O. Parisel et al., INTERSTELLAR SILICON-NITROGEN CHEMISTRY .2. SPECTRAL SIGNATURES OF THE SINH2+ MOLECULAR ION, Journal of physical chemistry, 100(8), 1996, pp. 2926-2933
Authors:
PARISEL O
HANUS M
ELLINGER Y
Citation: O. Parisel et al., INTERSTELLAR SILICON-NITROGEN CHEMISTRY .3. THE SPECTRAL SIGNATURES OF THE H2SIN+ MOLECULAR ION, The Journal of chemical physics, 104(5), 1996, pp. 1979-1988
Authors:
TALBI D
ELLINGER Y
Citation: D. Talbi et Y. Ellinger, ISOMERIZATION VERSUS HYDROGEN-EXCHANGE REACTION IN THE HNC-REVERSIBLE-ARROW-HCN CONVERSION, Chemical physics letters, 263(3-4), 1996, pp. 385-392
Authors:
PARISEL O
ELLINGER Y
GIESSNERPRETTRE C
Citation: O. Parisel et al., THE ELECTROAFFINITY OF O-2 BY DFT AND COUPLED MCSCF PERTURBATION APPROACHES - A COMPUTATIONAL EXPERIMENT, Chemical physics letters, 250(2), 1996, pp. 178-186
Authors:
TALBI D
ELLINGER Y
HERBST E
Citation: D. Talbi et al., ON THE HCN HNC ABUNDANCE RATIO - A THEORETICAL-STUDY OF THE H+CNH[--]HCN+H EXCHANGE-REACTIONS/, Astronomy and astrophysics, 314(2), 1996, pp. 688-692
Authors:
GRANUCCI G
ELLINGER Y
BOISSEL P
Citation: G. Granucci et al., THE ENERGETICS OF FRAGMENTATION OF THE NAPHTHALENE CATION, Chemical physics, 191(1-3), 1995, pp. 165-175
Authors:
CASSAMCHENAI P
PAUZAT F
ELLINGER Y
Citation: P. Cassamchenai et al., ELECTRONIC AND VIBRONIC DIPOLE-MOMENTS OF CH2D+, Journal of molecular structure. Theochem, 330, 1995, pp. 167-175
Authors:
RICCA A
WEBER J
HANUS M
ELLINGER Y
Citation: A. Ricca et al., THE SHAPE OF THE GROUND AND LOWEST 2 EXCITED-STATES OF H2NO, The Journal of chemical physics, 103(1), 1995, pp. 274-280
Authors:
RICCA A
HANUS M
ELLINGER Y
Citation: A. Ricca et al., CONFORMATIONAL DEPENDENCE OF ELECTRONIC-SPECTRA IN THE NITROXIDE SERIES - A MCSCF CI STUDY, Chemical physics letters, 232(1-2), 1995, pp. 54-60
Authors:
PAUZAT F
TALBI D
ELLINGER Y
Citation: F. Pauzat et al., UIR BANDS - COMPUTATIONAL EXPERIMENTS ON THE IR-SPECTRA OF NAPHTHALENE DERIVATIVES AS MODELS FOR PAHS, Astronomy and astrophysics, 293(1), 1995, pp. 263-277
Authors:
PARISEL O
ELLINGER Y
Citation: O. Parisel et Y. Ellinger, 2ND-ORDER PERTURBATION-THEORY USING CORRELATED ORBITALS .1. FULL-VALENCE REFERENCE FUNCTIONS, Chemical physics, 189(1), 1994, pp. 1-16
Authors:
VALA M
SZCZEPANSKI J
PAUZAT F
PARISEL O
TALBI D
ELLINGER Y
Citation: M. Vala et al., ELECTRONIC AND VIBRATIONAL-SPECTRA OF MATRIX-ISOLATED PYRENE RADICAL CATIONS - THEORETICAL AND EXPERIMENTAL ASPECTS, Journal of physical chemistry, 98(37), 1994, pp. 9187-9196
Authors:
PACANSKY J
WALTMAN RJ
ELLINGER Y
Citation: J. Pacansky et al., STRUCTURES AND INFRARED-SPECTRA OF PERFLUOROALDEHYDE AND PERFLUOROACETALDEHYDE, Journal of physical chemistry, 98(18), 1994, pp. 4787-4792
Authors:
CASSAMCHENAI P
ELLINGER Y
BERTHIER G
Citation: P. Cassamchenai et al., INDUCED MAPPING IN THE N-ELECTRON SPACE AND A TRANSFORMATION OF VALENCE-BOND STRUCTURES TO MOLECULAR-ORBITAL FUNCTIONS, Physical review. A, 48(4), 1993, pp. 2746-2751
Authors:
PAUZAT F
ELLINGER Y
BERTHIER G
GERIN M
VIALA Y
Citation: F. Pauzat et al., THEORETICAL-STUDY OF A BASIC PROCESS IN INTERSTELLAR NITROGEN CHEMISTRY - REACTION OF N WITH OH, Chemical physics, 174(1), 1993, pp. 71-79