Zobrazeno 1 - 10
of 92
pro vyhledávání: '"Margarita Albertí"'
Autor:
Daniela Ascenzi, Josep Maria Bofill, A. Aguilar, E. López, Josep M. Lucas, Margarita Albertí, J. de Andrés, Paolo Tosi
Publikováno v:
Dipòsit Digital de la UB
Universidad de Barcelona
Universidad de Barcelona
Cyclopropyl cyanide and other simple nitriles detected in Titan's atmosphere could be precursors leading to the formation of organic macromolecules in the atmosphere of Saturn's largest satellite. Proposing a thermodynamically possible mechanism that
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6b1e59df0e50ace6c32dec07d58b639e
https://pubmed.ncbi.nlm.nih.gov/29431772
https://pubmed.ncbi.nlm.nih.gov/29431772
Publikováno v:
Chemical Physics. 462:104-110
The environmentally relevant gas phase collisions between ground states N 2 O molecules and lithium ions have been studied by crossed-beams techniques and fluorescent emissions. Total emission cross-sections for Li( 2 P u ) and Li( 2 D g ) formation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b1e7489f38fcbafab9777afa28e9a092
https://doi.org/10.1016/j.chemphys.2015.05.028
https://doi.org/10.1016/j.chemphys.2015.05.028
Publikováno v:
Journal of Molecular Liquids
Structural and dynamical properties of the hydration of K+ and Na+ ions have been investigated at atomistic level of detail by molecular dynamics simulations of the ion and 253 water molecules with periodic boundary conditions at the temperatures of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8ac4a0a66ac38811c398d82f367958f1
Autor:
Inmaculada García Cuesta, Alfredo Sánchez de Merás, Bin Yeamin, José Sánchez-Marín, Margarita Albertí, Noelia Faginas-Lago
Publikováno v:
Theoretical Chemistry Accounts. 136
In the search for efficient molecular dynamics simulation models both simplicity and acceptable accuracy matter. In the present study, a model of the graphene- $$\hbox {H}_2$$ physisorption system is used to explore its performance and limitations un
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ebaf3efe1028453521c2c363c61fedb8
https://doi.org/10.1007/s00214-017-2110-2
https://doi.org/10.1007/s00214-017-2110-2
Publikováno v:
Physical chemistry chemical physics : PCCP. 19(25)
The present paper focuses on the characterization of the properties of methanol and water molecules in gas and liquid environments. A force field for methanol-methanol and methanol-water interactions, useful to be applied in Molecular Dynamics (MD) s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6e052afc71f4352169b2d182249c5e43
https://pubmed.ncbi.nlm.nih.gov/28627564
https://pubmed.ncbi.nlm.nih.gov/28627564
Publikováno v:
Computational Science and Its Applications – ICCSA 2017 ISBN: 9783319623979
ICCSA (3)
ICCSA (3)
A theoretical study of some acetone -water solutions is performed considering a total number of molecules equal to 1000. A force field for the water-acetone interaction is presented. To this purpose we have considered four interaction centers on the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::55fb0fad4b20a7bf388e55da1bbb26a6
https://doi.org/10.1007/978-3-319-62398-6_1
https://doi.org/10.1007/978-3-319-62398-6_1
Publikováno v:
Lecture Notes in Computer Science
Computational Science and Its Applications – ICCSA 2013
Lecture Notes in Computer Science ISBN: 9783642396366
ICCSA (1)
Computational Science and Its Applications – ICCSA 2013
Lecture Notes in Computer Science ISBN: 9783642396366
ICCSA (1)
The main goal of this research is the rationalization of the structure and the energetics of K+-(C6H6)n-(H2O)m (n=1-4; m=1-6) aggregates for which the full intermolecular potential, V, is given as a combination of few leading effective interaction co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::139f33cb741b2edf5bcd274b461efd0e
Publikováno v:
The journal of physical chemistry. A. 120(27)
A new force field for the intermolecular H2S-H2S interaction has been used to study the most relevant properties of the hydrogen sulfide system from gaseous to liquid phases by means of molecular dynamics (MD) simulations. In order to check the valid
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0aa5a4a73721181a60253f1f9f511898
https://pubmed.ncbi.nlm.nih.gov/26835966
https://pubmed.ncbi.nlm.nih.gov/26835966
Publikováno v:
Dipòsit Digital de la UB
Universidad de Barcelona
Universidad de Barcelona
Dehydrohalogenation and dehydration reactions of gas-phase i-C3H7Br and i-C3H7OH molecules induced by collision with Na(+), all participants being in their electronic ground state, were studied experimentally in our laboratory using a radiofrequency-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::586aec7926b52f6102c05aa0c074925c
http://hdl.handle.net/2445/154937
http://hdl.handle.net/2445/154937
A new semiempirical force field for the intermolecular (CH $$_{3}$$ –CO–CH $$_{3}$$ )–(CH $$_{3}$$ –CO–CH $$_{3}$$ ) interaction has been built and applied to characterize the acetone behavior in different environments. Molecular dynamics s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4c2d72bb76de5359918dd8ce0a462ba0
http://hdl.handle.net/11391/1383319
http://hdl.handle.net/11391/1383319