Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Fidel A. Batista-Romero"'
Autor:
Frederick R. Manby, Rocco Meli, Callum Bungey, Timothy C. Wiles, Thomas F. Miller, Kaito Miyamoto, Sebastian J. R. Lee, Casper Steinmann, Zack Williams, Peter J. Bygrave, Feizhi Ding, Matthew Welborn, Thomas Dresselhaus, Takashi Tsuchiya, Alexander Buccheri, Fidel A. Batista-Romero
entos is designed for ab initio MD simulations of molecular and condensed-phase chemical reactions and other processes, with particular focus on mean-field and quantum embedding methods for electronic structure. The entos software package is develope
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::51daf62e2c00b54de120a0e98302c823
https://doi.org/10.26434/chemrxiv.7762646.v2
https://doi.org/10.26434/chemrxiv.7762646.v2
Autor:
Cheikh T. Bop, François Lique, Ernesto Quintas-Sánchez, Richard Dawes, Fidel A. Batista-Romero, Alexandre Faure
Publikováno v:
ACS Earth and Space Chemistry
ACS Earth and Space Chemistry, ACS, 2019, 3 (7), pp.1151-1157. ⟨10.1021/acsearthspacechem.9b00049⟩
ACS Earth and Space Chemistry, ACS, 2019, 3 (7), pp.1151-1157. ⟨10.1021/acsearthspacechem.9b00049⟩
International audience; Rotational excitation of the interstellar HC 2 NC and HNC 3 molecules, two isomers of HC 3 N, induced by collisions with H 2 is investigated at low collision energy using a quantum time-independent approach. The scattering cal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::85a88755ffa75fe627aaf76e0aeca507
https://hal.archives-ouvertes.fr/hal-03078753
https://hal.archives-ouvertes.fr/hal-03078753
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
10 pags., 12 figs.
The guest-host intermolecular potentials for the ground states of Br in the tetrakaidecahedral (T), pentakaidecahedral (P), and hexakaidecahedral clathrate (H) cages have been calculated using ab initio local correlation metho
The guest-host intermolecular potentials for the ground states of Br in the tetrakaidecahedral (T), pentakaidecahedral (P), and hexakaidecahedral clathrate (H) cages have been calculated using ab initio local correlation metho
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8e34b9f5b951489ae6bab5b2d323098d
http://hdl.handle.net/10261/159523
http://hdl.handle.net/10261/159523
Publikováno v:
The Journal of chemical physics. 145(16)
We present a theoretical characterization of the interaction of Cl2 and Br2 in the 512 and 51262 clathrate cages, respectively, based on energy partitioning analysis and a study of the electronic shifts associated with transitions to the main valence
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dd5041ddf24386c961e15ac09c5a6748
https://pubmed.ncbi.nlm.nih.gov/27802633
https://pubmed.ncbi.nlm.nih.gov/27802633
Autor:
Octavio, Roncero, Alfredo, Aguado, Fidel A, Batista-Romero, Margarita I, Bernal-Uruchurtu, Ramón, Hernández-Lamoneda
Publikováno v:
Journal of chemical theory and computation. 11(3)
A variant of the density difference driven optimized embedding potential (DDD-OEP) method, proposed by Roncero et al. (J. Chem. Phys. 2009, 131, 234110), has been applied to the calculation of excited states of Br2 within small water clusters. It is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::68e8d9cf7f3a053c3665ab1109725455
https://pubmed.ncbi.nlm.nih.gov/26579764
https://pubmed.ncbi.nlm.nih.gov/26579764
Autor:
Fidel A. Batista-Romero, Margarita I. Bernal-Uruchurtu, Ramón Hernández-Lamoneda, Octavio Roncero, Alfredo Aguado
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
10 págs.; 8 figs.
© 2015 American Chemical Society. A variant of the density difference driven optimized embedding potential (DDD-OEP) method, proposed by Roncero et al. (J. Chem. Phys. 2009, 131, 234110), has been applied to the calculation o
© 2015 American Chemical Society. A variant of the density difference driven optimized embedding potential (DDD-OEP) method, proposed by Roncero et al. (J. Chem. Phys. 2009, 131, 234110), has been applied to the calculation o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dbb48f291b372f40f22d655771589cc2
http://hdl.handle.net/10261/130344
http://hdl.handle.net/10261/130344
Publikováno v:
The Journal of Chemical Physics. 146:144311
The guest-host intermolecular potentials for the valence excited states of Br2 in the tetrakaidecahedral(T) and pentakaidecahedral(P) clathrate cages have been calculated using ab initio local correlation methods. We find that the excited states are
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dcbc5d61ba3fdb0db0dc5454299995c8
https://doi.org/10.1063/1.4979909
https://doi.org/10.1063/1.4979909
Autor:
Margarita I. Bernal-Uruchurtu, Pedro Pajón-Suárez, Fidel A. Batista-Romero, Ramón Hernández-Lamoneda
Publikováno v:
The Journal of Chemical Physics. 143:094305
The performance of local correlation methods is examined for the interactions present in clusters of bromine with water where the combined effect of hydrogen bonding (HB), halogen bonding (XB), and hydrogen-halogen (HX) interactions lead to many inte
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::92ec0d922c34e1a74e292b23dbf103ec
https://doi.org/10.1063/1.4929908
https://doi.org/10.1063/1.4929908