Zobrazeno 1 - 10
of 26
pro vyhledávání: '"Philippe Depondt"'
Publikováno v:
Applied Sciences, Vol 12, Iss 9, p 4756 (2022)
This paper reviews methods that aim at simulating nuclear quantum effects (NQEs) using generalized thermal baths. Generalized (or quantum) baths simulate statistical quantum features, and in particular zero-point energy effects, through non-Markovian
Externí odkaz:
https://doaj.org/article/0f74304464e949e497997c45709028e8
Autor:
Philippe Depondt
Cet ouvrage propose à des lecteurs scientifiques ou simplement intéressés par la science de prendre un peu de recul sur la science et sa pratique. De nombreux textes, repères et références permettent de s'orienter dans les débats récurrents d
Publikováno v:
Journal of Physical Chemistry C
Journal of Physical Chemistry C, American Chemical Society, 2021, 125 (40), pp.22328-22334. ⟨10.1021/acs.jpcc.1c06953⟩
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Journal of Physical Chemistry C, American Chemical Society, 2021, 125 (40), pp.22328-22334. ⟨10.1021/acs.jpcc.1c06953⟩
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Crystalline KOH undergoes an antiferroelectric (AFE) proton ordering phase transition at low temperatures, which results in a monoclinic bilayer structure held together by a network of weak hydrogen bonds (HBs). The Curie temperature shifts up when t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4dab9b5e5ea9aa1471a762966d5e8153
https://hal.archives-ouvertes.fr/hal-03418844
https://hal.archives-ouvertes.fr/hal-03418844
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2021, 155 (10), pp.104108. ⟨10.1063/5.0056824⟩
Journal of Chemical Physics, American Institute of Physics, 2021, 155 (10), pp.104108. ⟨10.1063/5.0056824⟩
The performance of different approximate algorithms for computing anharmonic features in vibrational spectra is analyzed and compared on model and more realistic systems that present relevant nuclear quantum effects. The methods considered combine ap
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a0adc96060d6e265bd4a7ed78827bc9b
https://hal.sorbonne-universite.fr/hal-03356141
https://hal.sorbonne-universite.fr/hal-03356141
Autor:
Jean-Claude S. Lévy, Philippe Depondt
Publikováno v:
Complexité et désordre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0ac5209da40d6db3e01afa6479909084
https://doi.org/10.1051/978-2-7598-1961-4.c004
https://doi.org/10.1051/978-2-7598-1961-4.c004
Publikováno v:
EPJ Web of Conferences. 263:01014
Electronic properties of materials are dominated by quantum effects, but nuclei, being much heavier, are usually treated as classical particles. This approximation, although tremendously convenient, is not always valid, even in close to ambient press
Publikováno v:
Scientific Reports
Scientific Reports, Nature Publishing Group, 2020, 10 (1), ⟨10.1038/s41598-020-64813-8⟩
Scientific Reports, Vol 10, Iss 1, Pp 1-10 (2020)
Scientific Reports, Nature Publishing Group, 2020, 10 (1), ⟨10.1038/s41598-020-64813-8⟩
Scientific Reports, Vol 10, Iss 1, Pp 1-10 (2020)
International audience; Transport of hydrogen in hydrous minerals under high pressure is a key step for the water cycle within the Earth interior. Brucite Mg(OH) 2 is one of the simplest minerals containing hydroxyl groups and is believed to decompos
Autor:
Philippe Depondt
Publikováno v:
Linx. :225-239
Claudine Normand a laisse des notes, des bribes, qu'elle destinait a un colloque en hommage a Gilbert Lazard, a Duino (juillet 2011) pres de Trieste, auquel elle ne s'est finalement pas rendue a cause de sa sante. Sa communication devait avoir pour p
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2016, 12 (12), pp.DOI: 10.1021/acs.jctc.6b00684. ⟨10.1021/acs.jctc.6b00684⟩
Journal of Chemical Theory and Computation, 2016, 12 (12), pp.DOI: 10.1021/acs.jctc.6b00684. ⟨10.1021/acs.jctc.6b00684⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2016, 12 (12), pp.DOI: 10.1021/acs.jctc.6b00684. ⟨10.1021/acs.jctc.6b00684⟩
Journal of Chemical Theory and Computation, 2016, 12 (12), pp.DOI: 10.1021/acs.jctc.6b00684. ⟨10.1021/acs.jctc.6b00684⟩
The quantum thermal bath (QTB) has been presented as an alternative to path-integral-based methods to introduce nuclear quantum effects in molecular dynamics simulations. The method has proved to be efficient, yielding accurate results for various sy
Autor:
Umbertoluca Ranieri, Sofiane Schaack, Fabio Finocchi, Livia E. Bove, Richard Gaal, Philippe Depondt, Philippe Gillet, Werner F. Kuhs
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America
Proceedings of the National Academy of Sciences of the United States of America, National Academy of Sciences, 2019, 116 (33), pp.16204-16209. ⟨10.1073/pnas.1904911116⟩
Proceedings of the National Academy of Sciences of the United States of America, National Academy of Sciences, 2019, 116 (33), pp.16204-16209. ⟨10.1073/pnas.1904911116⟩
Gas hydrates consist of hydrogen-bonded water frameworks enclosing guest gas molecules and have been the focus of intense research for almost 40 y, both for their fundamental role in the understanding of hydrophobic interactions and for gas storage a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f823f63af4f03daf2fe60a431a7fc2d6
https://hal.archives-ouvertes.fr/hal-02272820
https://hal.archives-ouvertes.fr/hal-02272820