Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Pascale Friant-Michel"'
Publikováno v:
Journal of Physical Chemistry B
Journal of Physical Chemistry B, American Chemical Society, 2019, 123 (47), pp.10025-10035. ⟨10.1021/acs.jpcb.9b06884⟩
Journal of Physical Chemistry B, American Chemical Society, 2019, 123 (47), pp.10025-10035. ⟨10.1021/acs.jpcb.9b06884⟩
Translational and rotational diffusion coefficients of liquid water have been computed from molecular dynamics simulation with a recent polarizable potential at 298, 400, and 550 K at very high pressure. At 298 K, the model reproduces the initial inc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b06bae3884d713fddb94bd145c6a9ded
https://pubmed.ncbi.nlm.nih.gov/31725300
https://pubmed.ncbi.nlm.nih.gov/31725300
Autor:
Pascale Friant-Michel, Manuel F. Ruiz-López, Alain Marsura, Catherine Blanchet-Boiteux, Jean-Bernard Regnouf-de-Vains
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 811:169-174
Solvent effects on the s-trans/s-cis conformational equilibrium and electronic spectra of a simple 2,2′-bipyridine derivative have been analyzed on the basis of quantum mechanical computations using a solvent dielectric continuum model and time-dep
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6306d51035aee868b3038b3200e814ac
https://doi.org/10.1016/j.theochem.2007.01.014
https://doi.org/10.1016/j.theochem.2007.01.014
Publikováno v:
Chemphyschem : a European journal of chemical physics and physical chemistry. 11(16)
We report a study on different ionization states and conformations of the bimolecular (Gly)(2) system by means of quantum mechanical calculations. Optimized geometries for energy minima of the glycine dimer, as well as relative energies and free ener
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6bfc90b046f318271d4785b7d8f1bde9
https://pubmed.ncbi.nlm.nih.gov/20872395
https://pubmed.ncbi.nlm.nih.gov/20872395