Zobrazeno 1 - 10
of 67
pro vyhledávání: '"UNESCO::FÍSICA::Química física"'
Publikováno v:
RODERIC. Repositorio Institucional de la Universitat de Valéncia
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La energía fotovoltaica a partir de materiales orgánicos representa una opción muy atractiva, en términos de costo y flexibilidad, para generar electricidad. Sin embargo, las bajas eficiencias alcanzadas hasta ahora limitan la producción de disp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::a1915b310d59d478f4b9b56de8b238b7
https://hdl.handle.net/10550/70283
https://hdl.handle.net/10550/70283
Publikováno v:
JUNQUERA HERNÁNDEZ, José Miguel ; SÁNCHEZ MARÍN, José ; BENDAZZOLI, Gian Luigi ; EVANGELISTI, Stefano. Full configuration interaction calculation of singlet excited states of Be3. En: Journal of Chemical Physics, 2004, vol. 121, no. 15
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
RODERIC. Repositorio Institucional de la Universitat de Valéncia
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The full configuration interaction (FCI) study of the singlets vertical spectrum of the neutral beryllium trimer has been performed using atomic natural orbitals [3s2p1d] basis set. The FCI triangular equilibrium structure of the ground state has bee
Publikováno v:
ARENAS, Juan F. ; OTERO, Juan C. ; PELÁEZ, Daniel ; SOTO, Juan ; SERRANO ANDRÉS, Luis. Multiconfigurational second-order perturbation study of the decomposition of the radical anion of nitromethane. En: Journal of Chemical Physics, 2004, vol.121, no. 9
RODERIC. Repositorio Institucional de la Universitat de Valéncia
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RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
The doublet potential energy surfaces involved in the decomposition of the nitromethane radical anion (CH(3)NO(2) (-)) have been studied by using the multistate extension of the multiconfigurational second-order perturbation method (MS-CASPT2) in con
Publikováno v:
A theory of nonvertical triplet energy transfer in terms of accurate potential energy surfaces: The transfer reaction from π,π∗ triplet donors to 1,3,5,7-cyclooctatetraene
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
RODERIC. Repositorio Institucional de la Universitat de Valéncia
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Triplet energy transfer (TET) from aromatic donors to 1,3,5,7-cyclooctatetraene (COT) is an extreme case of "nonvertical" behavior, where the transfer rate for low-energy donors is considerably faster than that predicted for a thermally activated (Ar
Autor:
Abellán Sáez, Gonzalo
Publikováno v:
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
instname
Layered double hydroxides (LDHs) are the leitmotiv of this dissertation. Contradicting the assertion that “any past was better”, LDHs have been continuously revisited from the middle of the twentieth century, and represent an excellent example of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::3c1e93c52b99ee4903d2e722e7c24b1c
http://hdl.handle.net/10550/37563
http://hdl.handle.net/10550/37563
Autor:
Prieto Ruiz, Juan Pablo
Publikováno v:
RODERIC. Repositorio Institucional de la Universitat de Valéncia
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En el campo de la electrónica tradicional de semiconductores, la detección de cambios en la corriente eléctrica bajo la influencia de estímulos externos es el principio operacional de los dispositivos fabricados. La manipulación activa del grado
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::e53a366765400d1210b48e7eb4f98f64
http://hdl.handle.net/10550/41089
http://hdl.handle.net/10550/41089
Autor:
Iñaki Tuñón, Marilia T. C. Martins-Costa, Claude Millot, Jean-Louis Rivail, Manuel F. Ruiz-López, M. Strnad
Publikováno v:
STRNAD, M. ; MARTINS COSTA, M.T.C. ; MILLOT, C. ; Tuñón García de Vicuña, Ignacio ; RUIZ LÓPEZ, M.F. ; RIVAIL, J.L. Molecular dynamics simulations of elementary chemical processes in liquid water using combined density functional and molecular mechanics potentials. II. Charge separation processes. En: Journal of Chemical Physics, 1997, vol. 106, no. 9
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
Scopus-Elsevier
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
Scopus-Elsevier
A new approach to carry out molecular dynamics simulations of chemical reactions in solution using combined density functional theory/molecular mechanics potentials is presented. We focus our attention on the analysis of reactive trajectories, dynami
Publikováno v:
KOCH, Henrik ; SÁNCHEZ DE MERÁS, Alfredo ; HELGAKER, Trygve ; CHRISTIANSEN, Ove. The integral-direct coupled cluster singles and doubles model. En: Journal of Chemical Physics, 1996, vol. 104, no. 11
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
An efficient and highly vectorized implementation of the coupled cluster singles and doubles (CCSD) model using a direct atomic integral technique is presented. The minimal number of n6processes has been implemented for the most time consuming terms
Publikováno v:
MERCHÁN, Manuela ; ROOS, Björn O. ; McDIAMID, Ruth ; XING, Xing. A combined theoretical and experimental determination of the electronic spectrum of acetone. En: Journal of Chemical Physics, 1997, vol. 104, no. 5
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
A combined ab initio and experimental investigation has been performed of the main features of the electronic spectrum of acetone. Vertical transition energies have been calculated from the ground to the ny→π∗, π→π∗, σ→π∗, and the n=
Publikováno v:
Malrieu, Jean Paul ; NEBOT GIL, I. ; SÁNCHEZ MARÍN, J. Elementary presentation of self-consistent intermediate Hamiltonians and proposal of two totally dressed singles and doubles configuration interaction methods. En: Journal of Chemical Physics, 1994, vol. 100, no. 2
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
Intermediate Hamiltonians are effective Hamiltonians which are defined on an N‐dimensional model space but which only provide n