Zobrazeno 1 - 10
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pro vyhledávání: '"Bruneval F"'
Autor:
Förster A; Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1105, 1081 HV Amsterdam, The Netherlands., Bruneval F; Université Paris-Saclay, CEA, Service de recherche en Corrosion et Comportement des Matériaux, SRMP, 91191 Gif-sur-Yvette, France.
Publikováno v:
The journal of physical chemistry letters [J Phys Chem Lett] 2024 Dec 13, pp. 12526-12534. Date of Electronic Publication: 2024 Dec 13.
Autor:
Alvertis AM; KBR, Inc., NASA Ames Research Center, Moffett Field, California 94035, United States.; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States., Williams-Young DB; Applied Mathematics and Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States., Bruneval F; Université Paris-Saclay, CEA, Service de Corrosion et de Comportement des Matériaux, SRMP, 91191 Gif-sur-Yvette, France., Neaton JB; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.; Department of Physics, University of California Berkeley, Berkeley, California 94720, United States.; Kavli Energy NanoScience Institute at Berkeley, Berkeley, California 94720, United States.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2024 Jul 23; Vol. 20 (14), pp. 6175-6183. Date of Electronic Publication: 2024 Jul 02.
Autor:
Bruneval F; Université Paris-Saclay, CEA, Service de recherche en Corrosion et Comportement des Matériaux, SRMP, 91191 Gif-sur-Yvette, France., Förster A; Theoretical Chemistry, Vrije Universiteit, De Boelelaan 1108, 1081 HZ Amsterdam, The Netherlands.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2024 Apr 23; Vol. 20 (8), pp. 3218-3230. Date of Electronic Publication: 2024 Apr 11.
Autor:
Gonze, X., Jollet, F., Abreu Araujo, F., Adams, D., Amadon, B., Applencourt, T., Audouze, C., Beuken, J.-M., Bieder, J., Bokhanchuk, A., Bousquet, E., Bruneval, F., Caliste, D., Côté, M., Dahm, F., Da Pieve, F., Delaveau, M., Di Gennaro, M., Dorado, B., Espejo, C., Geneste, G., Genovese, L., Gerossier, A., Giantomassi, M., Gillet, Y., Hamann, D.R., He, L., Jomard, G., Laflamme Janssen, J., Le Roux, S., Levitt, A., Lherbier, A., Liu, F., Lukačević, I., Martin, A., Martins, C., Oliveira, M.J.T., Poncé, S., Pouillon, Y., Rangel, T., Rignanese, G.-M., Romero, A.H., Rousseau, B., Rubel, O., Shukri, A.A., Stankovski, M., Torrent, M., Van Setten, M.J., Van Troeye, B., Verstraete, M.J., Waroquiers, D., Wiktor, J., Xu, B., Zhou, A., Zwanziger, J.W.
Publikováno v:
In Computer Physics Communications August 2016 205:106-131
Akademický článek
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Autor:
Besalú-Sala P; Department of Chemistry and Pharmaceutical Sciences, Amsterdam Institute for Molecular and Life Sciences (AIMMS), Vrije Universiteit Amsterdam, De Boelelaan 1083, HV Amsterdam 1081, The Netherlands.; Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Girona 17003, Spain., Bruneval F; Université Paris-Saclay, CEA, Service de recherche en Corrosion et Comportement des Matériaux, SRMP, Gif-sur-Yvette 91191, France., Pérez-Jiménez ÁJ; Department of Physical Chemistry, University of Alicante, Alicante E-03080, Spain., Sancho-García JC; Department of Physical Chemistry, University of Alicante, Alicante E-03080, Spain., Rodríguez-Mayorga M; Department of Physical Chemistry, University of Alicante, Alicante E-03080, Spain.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2023 Sep 26; Vol. 19 (18), pp. 6062-6069. Date of Electronic Publication: 2023 Sep 11.
Autor:
Rangel T., Del Ben M., Varsano D., Antonius G., Bruneval F., da Jornada F.H., van Setten M.J., Orhan O.K., O'Regan D.D., Canning A., Ferretti A., Marini A., Rignanese G.-M., Deslippe J., Louie S.G., Neaton J.B.
Publikováno v:
Computer physics communications 255 (2020). doi:10.1016/j.cpc.2020.107242
info:cnr-pdr/source/autori:Rangel T.; Del Ben M.; Varsano D.; Antonius G.; Bruneval F.; da Jornada F.H.; van Setten M.J.; Orhan O.K.; O'Regan D.D.; Canning A.; Ferretti A.; Marini A.; Rignanese G.-M.; Deslippe J.; Louie S.G.; Neaton J.B./titolo:Reproducibility in G0W0 calculations for solids/doi:10.1016%2Fj.cpc.2020.107242/rivista:Computer physics communications/anno:2020/pagina_da:/pagina_a:/intervallo_pagine:/volume:255
info:cnr-pdr/source/autori:Rangel T.; Del Ben M.; Varsano D.; Antonius G.; Bruneval F.; da Jornada F.H.; van Setten M.J.; Orhan O.K.; O'Regan D.D.; Canning A.; Ferretti A.; Marini A.; Rignanese G.-M.; Deslippe J.; Louie S.G.; Neaton J.B./titolo:Reproducibility in G0W0 calculations for solids/doi:10.1016%2Fj.cpc.2020.107242/rivista:Computer physics communications/anno:2020/pagina_da:/pagina_a:/intervallo_pagine:/volume:255
Ab initio many-body perturbation theory within the approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids. In what has become an increasingly standard approach, Kohn-Sham eigenenerg
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=cnr_________::0ffdbea9921621c5c5979dfdaed4a4b7
http://www.cnr.it/prodotto/i/431894
http://www.cnr.it/prodotto/i/431894
Autor:
Gonze, X., Amadon, B., Anglade, P.-M., Beuken, J.-M., Bottin, F., Boulanger, P., Bruneval, F., Caliste, D., Caracas, R., Côté, M., Deutsch, T., Genovese, L., Ghosez, Ph., Giantomassi, M., Goedecker, S., Hamann, D.R., Hermet, P., Jollet, F., Jomard, G., Leroux, S., Mancini, M., Mazevet, S., Oliveira, M.J.T., Onida, G., Pouillon, Y., Rangel, T., Rignanese, G.-M., Sangalli, D., Shaltaf, R., Torrent, M., Verstraete, M.J., Zerah, G., Zwanziger, J.W.
Publikováno v:
In Computer Physics Communications 2009 180(12):2582-2615
Autor:
McKeon CA; Department of Physics, University of California, Berkeley, California 94720, USA., Hamed SM; Department of Physics, University of California, Berkeley, California 94720, USA., Bruneval F; Université Paris-Saclay, CEA, Service de Recherches de Métallurgie Physique, 91191 Gif-sur-Yvette, France., Neaton JB; Department of Physics, University of California, Berkeley, California 94720, USA.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2022 Aug 21; Vol. 157 (7), pp. 074103.
Publikováno v:
Journal of Physical Chemistry B
Journal of Physical Chemistry B, American Chemical Society, 2018, 122, ⟨10.1021/acs.jpcb.7b12172⟩
Journal of Physical Chemistry B, 2018, 122, ⟨10.1021/acs.jpcb.7b12172⟩
Journal of Physical Chemistry B, American Chemical Society, 2018, 122, ⟨10.1021/acs.jpcb.7b12172⟩
Journal of Physical Chemistry B, 2018, 122, ⟨10.1021/acs.jpcb.7b12172⟩
International audience; Polyethylene (PE), one of the simplest and most used aliphatic polymers, is generally provided with a number of additives, in particular antioxidants, because of its tendency to get oxidized. Carbonyl defects, a product of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::421e6c0adfc9e0ef7e828668b96f6683
https://hal-cea.archives-ouvertes.fr/cea-02410177
https://hal-cea.archives-ouvertes.fr/cea-02410177