Rovibrational energies of B2H2() from an explicitly correlated potential energy surface

Autor: Vincent Brites, Céline Léonard

Publikováno v: Computational and Theoretical Chemistry. 1025:24-29

The six-dimensional potential energy surface of the X3Σ-g electronic ground state of B2H2 was determined using spin-unrestricted explicitly correlated coupled cluster methodology. The analytic representation of this surface was used to compute the r

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::4b0b18c32307e071a2b20cdca29f171c
https://doi.org/10.1016/j.comptc.2013.09.027

CCSD(T)-F12 investigations on HBNH and its isotopologues

Autor: Céline Léonard, Vincent Brites

Publikováno v: International Journal of Quantum Chemistry. 112:2051-2061

CCSD(T)-F12 ab initio computations are performed to investigate the isomerization path between HBNH and BNH2, and the six-dimensional potential energy surface of the electronic ground state X similar to 1S+ of the linear isomer. The equilibrium geome

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1019b1d0a1bb985261e04a59fd399baf
https://doi.org/10.1002/qua.23061

Infrared Predissociation Vibrational Spectroscopy of Li+(H2O)3–4Ar0,1 Reanalyzed Using Density Functional Theory Molecular Dynamics

Autor: Vincent Brites, Marie-Pierre Gaigeot, James M. Lisy

Publikováno v: Journal of Physical Chemistry A
Journal of Physical Chemistry A, 2015, 119 (11), pp.2468-2474. ⟨10.1021/jp508699m⟩
Journal of Physical Chemistry A, American Chemical Society, 2015, 119 (11), pp.2468-2474. ⟨10.1021/jp508699m⟩

International audience; The experimental IR-PD (infrared predissociation) spectra of Li+(H2O)3–4Ar and Li+(H2O)3–4 clusters, monitoring two different loss channels and thus different temperatures, have been reanalyzed using DFT-MD (density functi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5a458b35cb1f8bad4b0b56a975f5a2a0
https://hal.science/hal-02065099

Ab initio investigations on the CaO2+ dication

Autor: Frédéric Le Quéré, Céline Léonard, Vincent Brites

Publikováno v: Computational and Theoretical Chemistry
Computational and Theoretical Chemistry, Elsevier, 2015, 1052, pp.1-5. ⟨10.1016/j.comptc.2014.11.009⟩
Computational and Theoretical Chemistry, 2015, 1052, pp.1-5. ⟨10.1016/j.comptc.2014.11.009⟩

International audience; The low-lying electronic states of the CaO2+ dication are investigated using high level ab initio calculations. The electronic states converging to the first and third dissociation limits are found to be thermochemically stabl

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fe07d63b7ebc08fc82693c86528d97da
https://hal-upec-upem.archives-ouvertes.fr/hal-01087358

Distinguishing isobaric phosphated and sulfated carbohydrates by coupling of mass spectrometry with gas phase vibrational spectroscopy

Autor: Abdul-Rahman Allouche, Baptiste Schindler, Janhavi Joshi, Vincent Brites, Isabelle Compagnon, Marie-Pierre Gaigeot, Stéphane Chambert, D. Simon

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, 2014, 16 (40), pp.22131-22138. ⟨10.1039/C4CP02898H⟩
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16 (40), pp.22131-22138. ⟨10.1039/C4CP02898H ⟩
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16 (40), pp.22131-22138. ⟨10.1039/C4CP02898H⟩

International audience; An original application of the coupling of mass spectrometry with vibrational spectroscopy, used for the first time to discriminate isobaric bioactive saccharides with sulfate and phosphate functional modifications, is present

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6fba33e8bce3bdcd9e24b87e8c75bda4
https://pubmed.ncbi.nlm.nih.gov/25211353