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	Pour les 180 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 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

		Calculation of the dynamic first electronic hyperpolarizability β (- ω σ; ω 1, ω 2) of periodic systems. Theory, validation, and application to multi-layer MoS2 L. Maschio , Michel Rérat , B. Kirtman , Roberto Dovesi Journal of Chemical Physics, 2015, 143 (24), ⟨10.1063/1.4937770⟩ Article dans une revue hal-01546722v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		First-Principles Calculation of the Optical Rotatory Power of Periodic Systems: Application on α-Quartz, Tartaric Acid Crystal, and Chiral (n,m)-Carbon Nanotubes Michel Rérat , Bernard Kirtman Journal of Chemical Theory and Computation, 2021, 17 (7), pp.4063-4076. ⟨10.1021/acs.jctc.1c00243⟩ Article dans une revue hal-03270579v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		A quantum chemical method for the calculation of dynamic structure factors: Applications to silicon, magnesium oxide and beryllium oxide P. Azavant , A. Lichanot , Michel Rérat , M. Chaillet Theoretica Chimica Acta, 1994, 89 (4), pp.213-226. ⟨10.1007/BF01225115⟩ Article dans une revue istex hal-01610625v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Structural, electronic and optical properties of fluorite-type compounds R. Khenata , B. Daoudi , M. Sahnoun , H. Baltache , Michel Rérat , et al. The European Physical Journal B: Condensed Matter and Complex Systems, 2005, 47 (1), pp.63-70. ⟨10.1140/epjb/e2005-00301-6⟩ Article dans une revue istex hal-01610593v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Gauge-dependent ket calculation of the magnetic properties of molecules. Part I. Method and application to H2, H2O and CO J.P. Flament , H.P. Gervais , Michel Rérat Journal of Molecular Structure: THEOCHEM, 1987, 151 (C), pp.39-60. ⟨10.1016/0166-1280(87)85043-1⟩ Article dans une revue istex hal-01610633v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Electronic and optical modeling of solar cell compounds CuGaSe 2 and CuInSe 2 A. Soni , A. Dashora , V. Gupta , C.M. Arora , Michel Rérat , et al. Journal of Electronic Materials, 2011, 40 (11), pp.2197-2208. ⟨10.1007/s11664-011-1739-1⟩ Article dans une revue istex hal-01610579v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Structure prediction of nanoclusters from global optimization techniques: Computational strategies and connection to experiments Philippe Carbonnière , Michel Rérat , Fernand Spiegelman , Ajit J. Thakkar Computational and Theoretical Chemistry, 2017, 1107, pp.1. ⟨10.1016/j.comptc.2017.03.007⟩ Article dans une revue hal-01529270v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Magnetic Semiconductor Properties of RbLnSe2 (Ln = Ce, Pr, Nd, Gd): A Density Functional Study Lahcene Azzouz , Mohamed Halit , Zoulikha Charifi , Hakim Baaziz , Michel Rérat , et al. Journal of Magnetism and Magnetic Materials, 2020, pp.166448. ⟨10.1016/j.jmmm.2020.166448⟩ Article dans une revue hal-02444678v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Long-range coefficients for the low-lying electronic states of BeLi and Be2 Didier Bégué , M. Mérawa , Michel Rérat , Claude Pouchan Journal of Chemical Physics, 1999, 110 (4), pp.2051-2058 Article dans une revue hal-01598766v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		First-principles calculations of optical properties of GeC, SnC and GeSn under hydrostatic pressure M. Sahnoun , R. Khenata , H. Baltache , Michel Rérat , M. Driz , et al. Physica B: Condensed Matter, 2005, 355 (1-4), pp.392-400. ⟨10.1016/j.physb.2004.11.067⟩ Article dans une revue istex hal-01610594v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		First-principles calculations of nonlinear optical susceptibility of inorganic materials Michel Rérat , W.-D. Cheng , R. Pandey Journal of Physics: Condensed Matter, 2001, 13 (2), pp.343-351. ⟨10.1088/0953-8984/13/2/311⟩ Article dans une revue hal-01610605v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		First-principle study of structural, electronic and elastic properties of SrS, SrSe and SrTe under pressure R. Khenata , H. Baltache , Michel Rérat , M. Driz , M. Sahnoun , et al. Physica B: Condensed Matter, 2003, 339 (4), pp.208-215. ⟨10.1016/j.physb.2003.07.003⟩ Article dans une revue istex hal-01610601v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Tuning Novel NaLaS 2(1– x ) (Se or Te) 2 x Alloys as Light-Absorbing Materials by Dopant-Induced Crystallographic Phase and Electronic Structure Transitions Lahcene Azzouz , Michel Rérat , Chérif Matta Journal of Physical Chemistry C, 2023, ⟨10.1021/acs.jpcc.3c03067⟩ Article dans une revue hal-04190460v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Potential of ZrO2 and HfO2 materials for nonlinear optical applications: First-principles study and experimental challenges Ali El Boutaybi , Thomas Maroutian , Sylvia Matzen , Laurent Vivien , Panaghiotis Karamanis , et al. SPIE, pp.64, 2023, ⟨10.1117/12.2663074⟩ Proceedings/Recueil des communications hal-04062841v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Calculation of the dielectric constant and first nonlinear susceptibility ?(2) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree-Fock and coupled perturbed Kohn-Sham schemes as implemented in the CRYSTAL code V. Lacivita , Michel Rérat , B. Kirtman , M. Ferrero , R. Orlando , et al. Journal of Chemical Physics, 2009, 131 (20), ⟨10.1063/1.3267048⟩ Article dans une revue hal-01617911v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional Yves Noël , M. Delapierre , L. Maschio , Michel Rérat , C.M. Zicivichi-Wilson , et al. International Journal of Quantum Chemistry, 2012, 112 (9), pp.2098-2108. ⟨10.1002/qua.23195⟩ Article dans une revue hal-00687882v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Coupled perturbed Hartree-Fock calculation of the static polarizability for periodic systems: Implementation in the CRYSTAL code M. Ferrero , Michel Rérat , R. Orlando , R. Dovesi AIP Conference Proceedings, 2007, Corfu, Unknown Region. pp.1199-1203, ⟨10.1063/1.2835961⟩ Communication dans un congrès hal-01610588v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Evolution of the (hyper)polarizability with the size and periodicity of the system. A model investigation from the LiF molecule to the LiF 3D crystal Michel Rérat , M. Ferrero , R. Dovesi Journal of Computational Methods in Sciences and Engineering, 2006, 6 (1-4), pp.233-242. ⟨10.3233/JCM-2006-61-419⟩ Article dans une revue hal-01610589v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the CRYSTAL code M. Perrero , Michel Rérat , R. Orlando , R. Dovesi Journal of Computational Chemistry, 2008, 29 (9), pp.1450-1459. ⟨10.1002/jcc.20905⟩ Article dans une revue istex hal-01610584v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Theoretical ab initio calculations of the structure factors of fluorite (CaF2) A. Lichanot , Michel Rérat , M. Catti Acta Crystallographica Section A : Foundations of Crystallography [1968-2013], 1995, 51 (3), pp.323-328. ⟨10.1107/S0108767394012675⟩ Article dans une revue istex hal-01610622v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		First-principles study of structural, electronic and optical properties of BaF2 in its cubic, orthorhombic and hexagonal phases H. Jiang , R. Pandey , Clovis Darrigan , Michel Rérat Journal of Physics: Condensed Matter, 2003, 15 (4), pp.709-718. ⟨10.1088/0953-8984/15/4/310⟩ Article dans une revue hal-01549709v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Raman activity of the longitudinal optical phonons of the LiNbO 3 crystal: Experimental determination and quantum mechanical simulation Bernardo A. Nogueira , Michel Rérat , Rui Fausto , Chiara Castiglioni , Roberto Dovesi Journal of Raman Spectroscopy, 2022, 53 (11), pp.1904-1914. ⟨10.1002/jrs.6426⟩ Article dans une revue hal-03763009v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Beryllium oxide nanotubes and their connection to the flat monolayer J. Baima , A. Erba , Michel Rérat , R. Orlando , R. Dovesi Journal of Physical Chemistry C, 2013, 117 (24), pp.12864-12872. ⟨10.1021/jp402340z⟩ Article dans une revue hal-01610562v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Structural and electronic properties of Sb-doped SnO2 (1 1 0) surface: A first principles study A. Boumeddiene , F. Bouamra , Michel Rérat , H. Belkhir Applied Surface Science, 2013, 284, pp.581-587. ⟨10.1016/j.apsusc.2013.07.137⟩ Article dans une revue istex hal-01610564v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		RbCeX2 Crystal (X = S, Se, Te): Pressure-Induced Spin-Selective Gapless Transition and Response Properties Lahcene Azzouz , Mohamed Halit , Hassan Denawi , Zoulikha Charifi , Hakim Baaziz , et al. Journal of Alloys and Compounds, 2021, pp.162760. ⟨10.1016/j.jallcom.2021.162760⟩ Article dans une revue hal-03457391v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Electronic and magnetic properties of yttria-stabilized zirconia (6.7 mol% in Y2O3) doped with Er3+ ions from first-principle computations Hassan Denawi , Panaghiotis Karamanis , Michel Rérat Journal of Materials Science, 2021, 56, pp.8014-8023. ⟨10.1007/s10853-021-05793-6⟩ Article dans une revue hal-03128051v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		A CRYSTAL-based parameterization of carbon atom dynamic polarizabilities to compute optical properties of curved carbonaceous nanostructures Michel Rérat , Jean-Claude Rayez , Balázs Fábián , Michel Devel , Sylvain Picaud Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2022, 141 (11), pp.65. ⟨10.1007/s00214-022-02926-1⟩ Article dans une revue hal-03820150v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Intramolecular dependence of the frequency dependent polarizabilities of Li2(a 3Σu+) and Na2(a 3Σu+) and van der Waals dispersion coefficients for atom-diatom and diatom-diatom alkali dimers Michel Rérat , B. Bussery-Honvault Molecular Physics, 2003, 101 (3), pp.373-380. ⟨10.1080/0026897021000037681⟩ Article dans une revue hal-01610598v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Organic Clathrates for Novel Phase Change Materials. Jean-Philippe Torre , Jean-Marc Sotiropoulos , Didier Haillot , L. Marlin , Heinz Gornitzka , et al. COLLOQUE ENERGIE DU CNRS, Jan 2018, Paris, France. , 2018 Poster de conférence hal-02116152v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Longitudinal and transverse hyperpolarizabilities of carbon nanotubes: a computational investigation through the coupled-perturbed Hartree–Fock/Kohn–Sham scheme Valentina Lacivita , Michel Rérat , Roberto Orlando , Roberto Dovesi , Philippe D’arco Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2016, 135 (3), pp.81. ⟨10.1007/s00214-016-1835-7⟩ Article dans une revue hal-01292442v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More

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Calculation of the dynamic first electronic hyperpolarizability β (- ω σ; ω 1, ω 2) of periodic systems. Theory, validation, and application to multi-layer MoS2

First-Principles Calculation of the Optical Rotatory Power of Periodic Systems: Application on α-Quartz, Tartaric Acid Crystal, and Chiral (n,m)-Carbon Nanotubes

A quantum chemical method for the calculation of dynamic structure factors: Applications to silicon, magnesium oxide and beryllium oxide

Structural, electronic and optical properties of fluorite-type compounds

Gauge-dependent ket calculation of the magnetic properties of molecules. Part I. Method and application to H2, H2O and CO

Electronic and optical modeling of solar cell compounds CuGaSe 2 and CuInSe 2

Structure prediction of nanoclusters from global optimization techniques: Computational strategies and connection to experiments

Magnetic Semiconductor Properties of RbLnSe2 (Ln = Ce, Pr, Nd, Gd): A Density Functional Study

Long-range coefficients for the low-lying electronic states of BeLi and Be2

First-principles calculations of optical properties of GeC, SnC and GeSn under hydrostatic pressure

First-principles calculations of nonlinear optical susceptibility of inorganic materials

First-principle study of structural, electronic and elastic properties of SrS, SrSe and SrTe under pressure

Tuning Novel NaLaS 2(1– x ) (Se or Te) 2 x Alloys as Light-Absorbing Materials by Dopant-Induced Crystallographic Phase and Electronic Structure Transitions

Potential of ZrO2 and HfO2 materials for nonlinear optical applications: First-principles study and experimental challenges

Calculation of the dielectric constant and first nonlinear susceptibility ?(2) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree-Fock and coupled perturbed Kohn-Sham schemes as implemented in the CRYSTAL code

Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional

Coupled perturbed Hartree-Fock calculation of the static polarizability for periodic systems: Implementation in the CRYSTAL code

Evolution of the (hyper)polarizability with the size and periodicity of the system. A model investigation from the LiF molecule to the LiF 3D crystal

The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the CRYSTAL code

Theoretical ab initio calculations of the structure factors of fluorite (CaF2)

First-principles study of structural, electronic and optical properties of BaF2 in its cubic, orthorhombic and hexagonal phases

Raman activity of the longitudinal optical phonons of the LiNbO 3 crystal: Experimental determination and quantum mechanical simulation

Beryllium oxide nanotubes and their connection to the flat monolayer

Structural and electronic properties of Sb-doped SnO2 (1 1 0) surface: A first principles study

RbCeX2 Crystal (X = S, Se, Te): Pressure-Induced Spin-Selective Gapless Transition and Response Properties

Electronic and magnetic properties of yttria-stabilized zirconia (6.7 mol% in Y2O3) doped with Er3+ ions from first-principle computations

A CRYSTAL-based parameterization of carbon atom dynamic polarizabilities to compute optical properties of curved carbonaceous nanostructures

Intramolecular dependence of the frequency dependent polarizabilities of Li2(a 3Σu+) and Na2(a 3Σu+) and van der Waals dispersion coefficients for atom-diatom and diatom-diatom alkali dimers

Organic Clathrates for Novel Phase Change Materials.

Longitudinal and transverse hyperpolarizabilities of carbon nanotubes: a computational investigation through the coupled-perturbed Hartree–Fock/Kohn–Sham scheme