Zobrazeno 1 - 10
of 125
pro vyhledávání: '"D López-Durán"'
Publikováno v:
PLoS ONE, Vol 15, Iss 6, p e0234115 (2020)
The variation of the HOMO-LUMO band gap is explored for varying packing arrangements of the 4mod BT-4TIC donor-acceptor molecule pair, by means of a high-throughput ab-initio random structure search of packing possibilities. 350 arrangements of the d
Externí odkaz:
https://doaj.org/article/8c9ae1079c9f411a96eade43c5739e9f
Autor:
María Pilar de Lara-Castells, Néstor F. Aguirre, D. López-Durán, Pablo Villarreal, Franco A. Gianturco, Gerardo Delgado-Barrio
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
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9 págs.; 7 figs.; 3 tabs.
We present in this work a potential energy surface of the (X4Σ)KRb-K complex for which high level ab initio calculations have been carried out at the RCCSD(T) level of theory, using ECP10MDF/ECP28MDF effective core po
We present in this work a potential energy surface of the (X4Σ)KRb-K complex for which high level ab initio calculations have been carried out at the RCCSD(T) level of theory, using ECP10MDF/ECP28MDF effective core po
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b016c30275a9b98dbcf9ed446fa070aa
https://doi.org/10.1002/qua.24759
https://doi.org/10.1002/qua.24759
Autor:
D. López-Durán, de Lara-Castells, M. P., Delgado-Barrio, G., Villarreal, P., Paola, C. Di., Gianturco, F. A., Jellinek, J.
Publikováno v:
Journal of Chemical Physics; 8/15/2004, Vol. 121 Issue 7, p2975-2984, 10p, 4 Charts, 9 Graphs
Autor:
Franco A. Gianturco, Emanuele Coccia, F. Marinetti, D. López-Durán, Enrico Bodo, Ll. Uranga-Piña
Publikováno v:
The Journal of Physical Chemistry A. 111:12289-12294
Ab initio computed interaction forces are employed in order to describe the microsolvation of the A$_2^+(^2\Sigma)$ (A=Li,Na,K) molecular ion in $^4$He clusters of small variable size. The minimum energy structures are obtained by performing energy m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0e86e48e7088e918be337efb644acb8c
https://doi.org/10.1021/jp0748361
https://doi.org/10.1021/jp0748361
Autor:
Franco A. Gianturco, Gerardo Delgado-Barrio, Pablo Villarreal, M. P. de Lara-Castells, Rita Prosmiti, Julius Jellinek, D. López-Durán
Publikováno v:
Physica Scripta. 76:C96-C103
A recently developed quantum-chemistry-like methodology to study molecules solvated in atomic clusters is applied to the ICl (iodine chloride) polar diatomic molecule immersed in clusters of He atoms. The atoms of the solvent clusters are treated as
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bc80001882caf64848f9e2a2818c5d79
https://doi.org/10.1088/0031-8949/76/3/n15
https://doi.org/10.1088/0031-8949/76/3/n15
Autor:
Franco A. Gianturco, D. López-Durán, Gerardo Delgado-Barrio, Tomás González-Lezana, Pablo Villarreal, Rocío Rodríguez-Cantano
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
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9 pags.; 7 figs.; 1 tab.
The energetics and structures of HeNCa clusters have been studied by means of path integral Monte Carlo calculations. Sizes ranging between N = 10 and 40 helium atoms were considered at T = 1, 1.5, and 2 K. Radial and an
The energetics and structures of HeNCa clusters have been studied by means of path integral Monte Carlo calculations. Sizes ranging between N = 10 and 40 helium atoms were considered at T = 1, 1.5, and 2 K. Radial and an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6f889e8318dff43bcd16bfb5d61e2867
http://hdl.handle.net/10261/113227
http://hdl.handle.net/10261/113227
Autor:
Gerardo Delgado-Barrio, Franco A. Gianturco, Tomás González-Lezana, Pablo Villarreal, Rocío Rodríguez-Cantano, Ricardo Pérez de Tudela, D. López-Durán
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
Doped HeNRb2(3∑+ u ) systems, with N = 20 and 40, have been studied by means of a path integral Monte Carlo method at two different temperatures T = 1 K and 2 K. The impurity, Rb2, is assumed as a rigid rotor and results are compared with a previou
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::51949f8c28d5281300fe178dac5aa08e
http://hdl.handle.net/10261/87518
http://hdl.handle.net/10261/87518
Autor:
F. A. Gianturco, Pablo Villarreal, Gerardo Delgado-Barrio, Tomás González-Lezana, Rocío Rodríguez-Cantano, D. López-Durán
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
We present in this paper binding energies and structures of non-rotating weakly bound 40Ca- nHe 2 triatomic complexes. Two kind of systems are discussed: bosonic (n = 4) and fermionic (n = 3) complexes at its singlet state (nuclear spin S = 0). Three
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4178309a33622095ea7315e7114f3860
http://hdl.handle.net/10261/65049
http://hdl.handle.net/10261/65049
Autor:
Gerardo Delgado-Barrio, Tomás González-Lezana, Franco A. Gianturco, D. López-Durán, Pablo Villarreal
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
1 pag. -- PACS number(s): 31.15.xj, 36.90.+f
We discuss the computational results on the energetics and features of the bound states of one and two He atoms attached to a Ca atom, which have been presented by Gou and Li in a recently published p
We discuss the computational results on the energetics and features of the bound states of one and two He atoms attached to a Ca atom, which have been presented by Gou and Li in a recently published p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2fb888f1c29a9a8c538b50f48b8adc05
http://hdl.handle.net/10261/65392
http://hdl.handle.net/10261/65392
Autor:
D, López-Durán, R, Rodríguez-Cantano, T, González-Lezana, G, Delgado-Barrio, P, Villarreal, E, Yurtsever, F A, Gianturco
Publikováno v:
Journal of physics. Condensed matter : an Institute of Physics journal. 24(10)
We report here ((4)He)(N)-Rb(2)((3)Σ(u)) complexes, 2 ≤ N ≤ 20, analysed through a quantum diffusion Monte Carlo stochastic approach. The calculations show that the spin stretched dimer molecule is bound outside the pure He sub-complex, due to t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::bd12d792c0b887f49e32289244a62d67
https://pubmed.ncbi.nlm.nih.gov/22353432
https://pubmed.ncbi.nlm.nih.gov/22353432