DFT Modeling of Sandwich Complexes Involving Cationic Palladium Chains and Polyenic or Polycyclic Aromatic Hydrocarbons

Autor: Pierre Labéguerie, Marie-Madeleine Rohmer, Marc Bénard

Publikováno v: Inorganic Chemistry. 46:5283-5291

DFT calculations are reported on a series of one-dimensional palladium complexes with general formula [Pd(m)(C(2n)H(2n+2))(2)](2+) (m = 2-4, n = 2-8, nor = m), in order to model and analyze the bonding in the series of organometallic sandwich compoun

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8a131696b0ec9fb889fd445caec9e5b6
https://doi.org/10.1021/ic070315g

Theoretical investigations of the IR spectroscopy of Ni(C(2)S(2)H(2))(2). A case study of the P_VMWCI(2) algorithm including anharmonic effects

Autor: Manthos G. Papadopoulos, Aggelos Avramopoulos, Daisy Y. Zhang-Negrerie, Didier Bégué, Luis Serrano-Andrés, Pierre Labéguerie

Publikováno v: Physical chemistry chemical physics : PCCP. 12(41)

The near infrared (NIR) spectra of bis(ethylene-1,2-dithiolato)nickel, Ni(C(2)S(2)H(2))(2) are fully interpreted here by applying a method developed for efficient automatic computation of both the infrared wave numbers and the intensities. The employ

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1327f5c2114e5f5d0373a3e38e6451dd
https://pubmed.ncbi.nlm.nih.gov/20859580

Response of low quartzSiO2to the presence of an external static electric field: A density functional theory study

Autor: Isabelle Baraille, Moussab Harb, Pierre Labéguerie, Michel Rérat

Publikováno v: Physical Review B. 80

We present a systematic theoretical study of response properties of $\ensuremath{\alpha}$-quartz ${\text{SiO}}_{2}$ to an external static electric field in the framework of the density functional theory. The distortions of the electron density and cr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::855bbc71194959b3bde1afa4157e2720
https://doi.org/10.1103/physrevb.80.235131

Linear and nonlinear optical properties of a series of Ni-dithiolene derivatives

Autor: Luis Serrano-Andrés, Pierre Labéguerie, Aggelos Avramopoulos, Vladimir Kellö, Manthos G. Papadopoulos, Jiabo Li, Didier Bégué

Publikováno v: SERRANO-ANDRÉS, Luis ; AVRAMOPOULOS, Aggelos ; LI, Jiabo ; LABÉGUERIE, Pierre ; BÉGUÉ, Didier ; KELLÖ, Vladimir ; PAPADOPOULOS, Manthos G. Linear and nonlinear optical properties of a series of Ni-dithiolene derivatives. En: Journal of Chemical Physics, 2009, vol. 131
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname

Some linear and nonlinear optical (NLO) properties of Ni(SCH)4 and several of its derivatives have been computed by employing a series of basis sets and a hierarchy of methods (e.g., HF, DFT, coupled cluster, and multiconfigurational techniques). The

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1c698f610952bb9a2302ff9b14ef7d72
http://hdl.handle.net/10550/2370

Phonon vibrational frequencies and elastic properties of solid SrFCl. An ab initio study

Autor: Pierre Labéguerie, Fabien Pascale, Roberto Dovesi, N. Makhouki, Claudio M. Zicovich-Wilson, M. Mérawa

Publikováno v: The European Physical Journal B: Condensed Matter and Complex Systems
The European Physical Journal B: Condensed Matter and Complex Systems, Springer-Verlag, 2005, 43 (4), pp.453-461. ⟨10.1140/epjb/e2005-00078-6⟩

The phonon vibrational frequencies, electronic and elastic properties of SrFCl, one of the members of the alkaline-earth fluorohalide family crystallizing with the PbFCl-type structure, have been investigated, for the first time, at the ab initio lev

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::26a3bcc9c32d54795e5e8eeb2e35c18b
https://hal.archives-ouvertes.fr/hal-01891686