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	Pour les 188 documents Envoyer sur ORCID RSS ATOM Exporter BibTeX XML-TEI CSV RTF EndNote PDF HTML Export avancé	Page : Page précédente 1 2 3 4 5 6 7 Page suivante	triés par Pertinence Auteur A→Z Auteur Z→A Titre A→Z Titre Z→A Date de publication croissante Date de publication décroissante Date de dépôt croissante Date de dépôt décroissante

		Long-range coefficients for the low-lying electronic states of liB Claude Pouchan , Michel Rérat Chemical Physics Letters, 1996, 257 (3-4), pp.409-413 Article dans une revue hal-01598777v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Basis set and electron correlation effects in all-electron ab initio calculations of the static dipole polarizability of small cadmium selenide clusters, (CdSe)n, n = 1,2,3,4 Panaghiotis Karamanis , G. Maroulis , Claude Pouchan Chemical Physics, 2006, 331 (1), pp.19-25. ⟨10.1016/j.chemphys.2006.09.038⟩ Article dans une revue istex hal-01598734v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		A global search algorithm of minima exploration for the investigation of low lying isomers of clusters from DFT-based potential energy surface. A theoretical study of Sin and Sin-1Al clusters Rémi Marchal , Philippe Carbonnière , Claude Pouchan International Journal of Quantum Chemistry, 2010, 110 (12), pp.2256-2259. ⟨10.1002/qua.22534⟩ Article dans une revue istex hal-01598702v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Calculations of vibrational energy levels by using a hybrid ab initio and DFT quartic force field: Application to acetonitrile Didier Bégué , Philippe Carbonnière , Claude Pouchan Journal of Physical Chemistry A, 2005, 109 (20), pp.4611-4616. ⟨10.1021/jp0406114⟩ Article dans une revue istex hal-01598737v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Vibrational spectra for P4O6 and P4O10 systems: Theoretical study from DFT quartic potential and mixed perturbation-variation method Philippe Carbonnière , Claude Pouchan Chemical Physics Letters, 2008, 462 (4-6), pp.169-172. ⟨10.1016/j.cplett.2008.07.056⟩ Article dans une revue istex hal-01598714v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Structure, stability, dipole polarizability and differential polarizability in small gallium arsenide clusters from all-electron ab initio and density-functional-theory calculations Panaghiotis Karamanis , Claude Pouchan , G. Maroulis Physical Review A, 2008, 77 (1), ⟨10.1103/PhysRevA.77.013201⟩ Article dans une revue hal-01598717v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Ab initio investigation on the nonlinear optical properties of silicon clusters Sin (n=3-8) B. Champagne , Marion Guillaume , Didier Bégué , Claude Pouchan Journal of Computational Methods in Sciences and Engineering, 2007, 7 (3-4), pp.297-304 Article dans une revue hal-01598721v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Is there any connection between the (Hyper) polarizabilities of the ground state structures of clusters and those of their low lying isomers? a case study of aluminum doped silicon clusters Panaghiotis Karamanis , Rémi Marchal , Philippe Carbonnière , Claude Pouchan International Conference of Computational Methods in Sciences and Engineering, 2012, Unknown, Unknown Region. pp.679-682, ⟨10.1063/1.4771786⟩ Communication dans un congrès hal-01598691v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Global search algorithm of minima exploration to find low lying isomers of clusters in which spheroidal generation and raking optimization appear as an original process Rémi Marchal , Philippe Carbonnière , Claude Pouchan AIP Conference Proceedings, 2012, Unknown, Unknown Region. pp.660-663, ⟨10.1063/1.4771782⟩ Communication dans un congrès hal-01598692v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Evaluating dynamic multipole polarizabilities and van der Waals dispersion coefficients of two-electron systems with a quantum Monte Carlo calculation: A comparison with some ab initio calculations M. Caffarel , Michel Rérat , Claude Pouchan Physical Review A, 1993, 47 (5), pp.3704-3717. ⟨10.1103/PhysRevA.47.3704⟩ Article dans une revue hal-01598785v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Size and electric dipole (hyper)polarizability in small cadmium sulfide clusters: An ab initio study on (CdS)n, n = 1, 2, and 4 G. Maroulis , Claude Pouchan Journal of Physical Chemistry B, 2003, 107 (39), pp.10683-10686 Article dans une revue hal-01598756v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Molecular geometry and polarizability of small cadmium selenide clusters from all-electron ab initio and Density Functional Theory calculations Panaghiotis Karamanis , G. Maroulis , Claude Pouchan Journal of Chemical Physics, 2006, 124 (7), ⟨10.1063/1.2173236⟩ Article dans une revue hal-01598731v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Structures and composition-dependent polarizabilities of open- and closed-shell Gan Asm semiconductor clusters Panaghiotis Karamanis , Philippe Carbonnière , Claude Pouchan Physical Review A, 2009, 80 (5), ⟨10.1103/PhysRevA.80.053201⟩ Article dans une revue hal-01598710v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Ab initio self-consistent field assignment of vibrational spectra of diimide, N2H2 Claude Pouchan , Alain Dargelos , M. Chaillet Journal of Molecular Spectroscopy, 1979, 76 (1-3), pp.118-130. ⟨10.1016/0022-2852(79)90221-2⟩ Article dans une revue istex hal-01598815v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Calculation of harmonic and anharmonic vibrational wavenumbers for triatomic uranium compounds XUY C. Clavaguéra-Sarrio , N. Ismail , C.J. Marsden , Didier Bégué , Claude Pouchan Chemical Physics, 2004, 302 (1-3), pp.1-11. ⟨10.1016/j.chemphys.2004.03.011⟩ Article dans une revue istex hal-01598747v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Ab initio configuration interaction determination of the overtone vibrations of methyleneimine in the region 2800-3200 cm-1 Claude Pouchan , K. Zaki Journal of Chemical Physics, 1997, 107 (2), pp.342-345 Article dans une revue hal-01598774v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil M. de La Pierre , Claude Pouchan Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (2), ⟨10.1007/s00214-017-2191-y⟩ Article dans une revue hal-01710449v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Comparative quantum mechanical static and dynamic approaches to modelling vibrational spectra Claude Pouchan , Philippe Carbonnière American Institute of Physics Conference Series, 2009, Unknown, Unknown Region. pp.82-89, ⟨10.1063/1.3117143⟩ Communication dans un congrès hal-01598709v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Ab initio SCF assignment of vibrational spectra of nitrosomethane J.P. Dognon , Claude Pouchan , Alain Dargelos Chemical Physics Letters, 1983, 99 (4), pp.316-321. ⟨10.1016/0009-2614(83)87548-4⟩ Article dans une revue istex hal-01598808v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		The Use of the GSAM Approach for the Structural Investigation of Low-Lying Isomers of Molecular Clusters from Density-Functional-Theory-Based Potential Energy Surfaces: The Structures of Microhydrated Nucleic Acid Bases. S. Thicoipe , Philippe Carbonnière , Claude Pouchan Journal of Physical Chemistry A, 2013, 117 (32), pp.7236-7245. ⟨10.1021/jp401130a⟩ Article dans une revue hal-01546017v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Doping effects on the electric response properties of silicon clusters: A global structure-property investigation of AlSin-1 clusters (n = 3-10) Panaghiotis Karamanis , Rémi Marchal , Philippe Carbonnière , Claude Pouchan Chemical Physics Letters, 2010, 500 (1-3), pp.59-64. ⟨10.1016/j.cplett.2010.09.074⟩ Article dans une revue hal-01598703v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Comment on "How the number and location of lithium atoms affect the first hyperpolarizability of graphene Panaghiotis Karamanis , Claude Pouchan Journal of Physical Chemistry C, 2013, 117 (1), pp.721-724. ⟨10.1021/jp3057256⟩ Article dans une revue hal-01598679v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Vibrational spectra of methylstannane: A molecular force field and dipole moment derivatives from ab initio second-order Møller-Plesset calculations Claude Pouchan , Gaetane Lespes , Alain Dargelos The Journal of physical chemistry, 1988, 92 (1), pp.28-33 Article dans une revue hal-01598793v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Performance of a gauge-invariant method on calculated dynamic polarizabilities Michel Rérat , M. Mérawa , Claude Pouchan Physical Review A, 1992, 45 (9), pp.6263-6267. ⟨10.1103/PhysRevA.45.6263⟩ Article dans une revue hal-01598788v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		The importance of anharmonicity in predicting the IR spectra of low coordinated organoarsenic compounds R. Marchal , Didier Bégué , Anna Chrostowska , Claude Pouchan Chemical Physics Letters, 2010, 493 (1-3), pp.24--26. ⟨10.1016/j.cplett.2010.04.047⟩ Article dans une revue hal-01566336v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Ab initio studies of the static electronic first hyperpolarizability of polysilanenitrile Claude Pouchan , D. Jacquemin , E.A. Perpète , D.Y. Zhang Chemical Physics Letters, 2005, 408 (4-6), pp.226-231. ⟨10.1016/j.cplett.2005.04.003⟩ Article dans une revue istex hal-01598746v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Assessing the performance of ab initio methods on static (hyper)polarizability predictions for silicon clusters. Si4 as a test case G. Maroulis , Claude Pouchan Physical Chemistry Chemical Physics, 2003, 5 (10), pp.1992-1995. ⟨10.1039/b301441j⟩ Article dans une revue istex hal-01598752v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Modelization of vibrational spectra beyond the harmonic approximation from an iterative variation-perturbation scheme: The four conformers of the glycolaldehyde Philippe Carbonnière , Claude Pouchan Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2012, 131 (3), pp.1-8. ⟨10.1007/s00214-012-1183-1⟩ Article dans une revue istex hal-01598687v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Vibrational treatment from a variation-perturbation scheme: The VCI-P method. Application to the glycolaldehyde Philippe Carbonnière , Claude Pouchan Computational Methods in Sciences and Engineering, 2012, Unknown, Unknown Region. pp.152-159, ⟨10.1063/1.4771710⟩ Communication dans un congrès hal-01598689v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Quadratic nonlinear optical (NLO) properties of borazino (B3N3)-doped nanographenes Nicolas Otero , Claude Pouchan , Panaghiotis Karamanis Journal of Materials Chemistry C, 2017, 5 (32), pp.8273-8287. ⟨10.1039/c7tc01963g⟩ Article dans une revue hal-01598669v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More

Filtrer vos résultats

Long-range coefficients for the low-lying electronic states of liB

Basis set and electron correlation effects in all-electron ab initio calculations of the static dipole polarizability of small cadmium selenide clusters, (CdSe)n, n = 1,2,3,4

A global search algorithm of minima exploration for the investigation of low lying isomers of clusters from DFT-based potential energy surface. A theoretical study of Sin and Sin-1Al clusters

Calculations of vibrational energy levels by using a hybrid ab initio and DFT quartic force field: Application to acetonitrile

Vibrational spectra for P4O6 and P4O10 systems: Theoretical study from DFT quartic potential and mixed perturbation-variation method

Structure, stability, dipole polarizability and differential polarizability in small gallium arsenide clusters from all-electron ab initio and density-functional-theory calculations

Ab initio investigation on the nonlinear optical properties of silicon clusters Sin (n=3-8)

Is there any connection between the (Hyper) polarizabilities of the ground state structures of clusters and those of their low lying isomers? a case study of aluminum doped silicon clusters

Global search algorithm of minima exploration to find low lying isomers of clusters in which spheroidal generation and raking optimization appear as an original process

Evaluating dynamic multipole polarizabilities and van der Waals dispersion coefficients of two-electron systems with a quantum Monte Carlo calculation: A comparison with some ab initio calculations

Size and electric dipole (hyper)polarizability in small cadmium sulfide clusters: An ab initio study on (CdS)n, n = 1, 2, and 4

Molecular geometry and polarizability of small cadmium selenide clusters from all-electron ab initio and Density Functional Theory calculations

Structures and composition-dependent polarizabilities of open- and closed-shell Gan Asm semiconductor clusters

Ab initio self-consistent field assignment of vibrational spectra of diimide, N2H2

Calculation of harmonic and anharmonic vibrational wavenumbers for triatomic uranium compounds XUY

Ab initio configuration interaction determination of the overtone vibrations of methyleneimine in the region 2800-3200 cm-1

Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil

Comparative quantum mechanical static and dynamic approaches to modelling vibrational spectra

Ab initio SCF assignment of vibrational spectra of nitrosomethane

The Use of the GSAM Approach for the Structural Investigation of Low-Lying Isomers of Molecular Clusters from Density-Functional-Theory-Based Potential Energy Surfaces: The Structures of Microhydrated Nucleic Acid Bases.

Doping effects on the electric response properties of silicon clusters: A global structure-property investigation of AlSin-1 clusters (n = 3-10)

Comment on "How the number and location of lithium atoms affect the first hyperpolarizability of graphene

Vibrational spectra of methylstannane: A molecular force field and dipole moment derivatives from ab initio second-order Møller-Plesset calculations

Performance of a gauge-invariant method on calculated dynamic polarizabilities

The importance of anharmonicity in predicting the IR spectra of low coordinated organoarsenic compounds

Ab initio studies of the static electronic first hyperpolarizability of polysilanenitrile

Assessing the performance of ab initio methods on static (hyper)polarizability predictions for silicon clusters. Si4 as a test case

Modelization of vibrational spectra beyond the harmonic approximation from an iterative variation-perturbation scheme: The four conformers of the glycolaldehyde

Vibrational treatment from a variation-perturbation scheme: The VCI-P method. Application to the glycolaldehyde

Quadratic nonlinear optical (NLO) properties of borazino (B3N3)-doped nanographenes