Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Paul Clabaut"'
Autor:
Kamila Kaźmierczak, Ruben Staub, Carine Michel, Noémie Perret, Paul Clabaut, Stephan N. Steinmann
Publikováno v:
Journal of Physical Chemistry C
Journal of Physical Chemistry C, American Chemical Society, 2021, 125 (19), pp.10370-10377. ⟨10.1021/acs.jpcc.1c01746⟩
Journal of Physical Chemistry C, 2021, 125 (19), pp.10370-10377. ⟨10.1021/acs.jpcc.1c01746⟩
Journal of Physical Chemistry C, American Chemical Society, 2021, 125 (19), pp.10370-10377. ⟨10.1021/acs.jpcc.1c01746⟩
Journal of Physical Chemistry C, 2021, 125 (19), pp.10370-10377. ⟨10.1021/acs.jpcc.1c01746⟩
fff; International audience; Identifying the structure of the most active site is essential to improve the performance of supported metal catalysts. For structure-sensitive reactions, in silico design cannot be easily achieved combining the scaling r
Publikováno v:
Journal of Physical Chemistry C
Journal of Physical Chemistry C, 2022, 126 (17), pp.7446-7455. ⟨10.1021/acs.jpcc.2c00998⟩
Journal of Physical Chemistry C, 2022, 126 (17), pp.7446-7455. ⟨10.1021/acs.jpcc.2c00998⟩
Controlling the adsorption/desorption of molecules at the solid/water interface is central to a wide range of fields from catalysis to batteries. For instance, adsorbing alcohols at the surface of γ-Al2O3 can prevent its chemical weathering. To make
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8ee859b8bfe51997d2200961d7d90608
https://hal.science/hal-03758029
https://hal.science/hal-03758029
Publikováno v:
The Journal of Chemical Physics. 157:194705
Solvent effects are notoriously difficult to describe for metallic nanoparticles (NPs). Here, we introduce GAL21 which is the first pairwise additive force field that is specifically designed to modulate the near chemisorption energy of water as a fu
Publikováno v:
Journal of Physical Chemistry B
Journal of Physical Chemistry B, American Chemical Society, 2021, 125 (38), pp.10843-10853. ⟨10.1021/acs.jpcb.1c05156⟩
Journal of Physical Chemistry B, 2021, 125 (38), pp.10843-10853. ⟨10.1021/acs.jpcb.1c05156⟩
Journal of Physical Chemistry B, American Chemical Society, 2021, 125 (38), pp.10843-10853. ⟨10.1021/acs.jpcb.1c05156⟩
Journal of Physical Chemistry B, 2021, 125 (38), pp.10843-10853. ⟨10.1021/acs.jpcb.1c05156⟩
Organic/oxide interfaces play an important role in many areas of chemistry, and in particular for lubrication and corrosion. Molecular dynamics simulations are the method of choice for providing complementary insight to experiments. However, the forc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0584b0dfbaf238ebbef136fa1622b3d7
https://hal.archives-ouvertes.fr/hal-03424499/file/MM_Al2O3_gaussians_submitted.pdf
https://hal.archives-ouvertes.fr/hal-03424499/file/MM_Al2O3_gaussians_submitted.pdf
Controlling the adsorption/desorption of molecules at the solid/water interface is central to a diversity of fields from catalysis to batteries. Preventing the desorption of alcohol at the gamma-Al2O3/water interface is key to increase the stability
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a3cc0cc69b8839467b346b4f725903e7
https://doi.org/10.33774/chemrxiv-2021-n77jn
https://doi.org/10.33774/chemrxiv-2021-n77jn
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (10), pp.6539-6549. ⟨10.1021/acs.jctc.0c00632⟩
Journal of Chemical Theory and Computation, 2020, 16 (10), pp.6539-6549. ⟨10.1021/acs.jctc.0c00632⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (10), pp.6539-6549. ⟨10.1021/acs.jctc.0c00632⟩
Journal of Chemical Theory and Computation, 2020, 16 (10), pp.6539-6549. ⟨10.1021/acs.jctc.0c00632⟩
International audience; Modeling adsorption at metal/water interfaces is a cornerstone toward an improved understanding in a variety of fields from heterogeneous catalysis to corrosion. We propose and validate a hybrid scheme that combines the adsorp
Modeling adsorption at the metal/water interfaces is a corner-stone towards an improved understanding in a variety of fields from heterogeneous catalysis to corrosion. We propose and validate a hybrid scheme that combines the adsorption free energies
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::740bf96520107d23c4dbfaed94ac822f
https://doi.org/10.26434/chemrxiv.12504938.v2
https://doi.org/10.26434/chemrxiv.12504938.v2
Understanding the structure of the water/metal interfaces plays an important role in many are as ranging from surface chemistry to environmental processes. Due to their intrinsic complexity, the water/metal interfaces cannot yet be adequately describ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0568c92f3c4c7482914e02ed021e3956
https://doi.org/10.26434/chemrxiv.11710137
https://doi.org/10.26434/chemrxiv.11710137
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (7), pp.4565-4578. ⟨10.1021/acs.jctc.0c00091⟩
Journal of Chemical Theory and Computation, 2020, 16 (7), pp.4565-4578. ⟨10.1021/acs.jctc.0c00091⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (7), pp.4565-4578. ⟨10.1021/acs.jctc.0c00091⟩
Journal of Chemical Theory and Computation, 2020, 16 (7), pp.4565-4578. ⟨10.1021/acs.jctc.0c00091⟩
International audience; Understanding the structure of the water/metal interfaces plays an important role in many areas ranging from surface chemistry to environmental processes. The size, required phase-space sampling, and the slow diffusion of mole
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f8229a65249402af7d8e5515f54b4443
https://hal.archives-ouvertes.fr/hal-03424265
https://hal.archives-ouvertes.fr/hal-03424265
Autor:
Alain Tuel, Amandine Cabiac, Etienne Girel, Philippe Sautet, Alexandra Chaumonnot, Paul Clabaut, Carine Michel, Romain Réocreux, Michèle Besson
Publikováno v:
Nature communications, vol 10, iss 1
Nature Communications, Vol 10, Iss 1, Pp 1-8 (2019)
Nature Communications
Nature Communications, Nature Publishing Group, 2019, 10 (1), ⟨10.1038/s41467-019-10981-9⟩
Nature Communications, 2019, 10 (1), ⟨10.1038/s41467-019-10981-9⟩
Nature Communications, Vol 10, Iss 1, Pp 1-8 (2019)
Nature Communications
Nature Communications, Nature Publishing Group, 2019, 10 (1), ⟨10.1038/s41467-019-10981-9⟩
Nature Communications, 2019, 10 (1), ⟨10.1038/s41467-019-10981-9⟩
The kinetic stability of any material in water relies on the presence of surface weak spots responsible for chemical weathering by hydrolysis. Being able to identify the atomistic nature of these sites and the first steps of transformation is therefo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ea553b06e4fe3189acbba3a874efed61
https://escholarship.org/uc/item/8qc1p17p
https://escholarship.org/uc/item/8qc1p17p