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Author:José Zúñiga , Adolfo Bastida , Alberto Requena
Data Source:[J].Journal of Mathematical Chemistry(IF 1.226), 2017, Vol.55 (10), pp.1964-1984Springer
Abstract:Normal coordinates can be defined as orthogonal linear combinations of coordinates that remove the second order couplings in coupled harmonic oscillator systems. In this paper we go further and explore the possibility of using linear although non-orthogonal coordinate transformat...
Author:José P. Cerón-Carrasco , Alberto Requena , Denis Jacquemin
Data Source:[J].Theoretical Chemistry Accounts(IF 2.233), 2012, Vol.131 (3), pp.1-9Springer
Abstract:Abstract(#br)We investigate the descriptions of several density functional theory functionals in modeling the interactions between DNA and magnesium, the divalent cation with the largest intracellular concentration. Precisely, the metal-induced proton transfer (PT) in the gu...
Author:Alberto Requena , Francisco J. Ávila Ferrer
Data Source:[J].J. Chem. Theory Comput., 2013ACS
Abstract:When large structural displacements take place between the ground state (GS) and excited state (ES) minima of polyatomic molecules, the choice of a proper set of coordinates can be crucial for a reliable simulation of the vibrationally resolved absorption ...
Author:... Marwa H. Farag , José Zúñiga , Alberto Requena
Data Source:[J].Theoretical Chemistry Accounts(IF 2.233), 2011, Vol.128 (4-6), pp.769-782Springer
Abstract:Abstract(#br)Intramolecular vibrational dynamics of polyatomic molecules in solution can be addressed through normal mode analysis based on either equilibrium normal modes (ENMs) or instantaneous normal modes (INMs). While the former offers a straightforward way of examining expe...
Author:Alberto Requena , José Zuñiga ...
Data Source:[J].Journal of Molecular Modeling(IF 1.984), 2014, Vol.20 (9), pp.1-8Springer
Abstract:Abstract(#br)The clinical use of platinum(II)-based drugs has serious side effects due to the non-specific reactions with both malignant and normal cells. To circumvent such major drawback, novel metallodrugs might be combined with suitable carrier molecules, as antibodies, to en...
Author:... José Zúñiga , Alberto Requena , Beatriz Miguel
Data Source:[J].Chemical Physics(IF 1.957), 2008, Vol.358 (1), pp.57-60Elsevier
Abstract:Abstract(#br)A parabolic interpolation function of time is proposed to evaluate the non-adiabatic coupling matrix elements and the adiabatic energies at intermediate times within the classical time integration interval in hybrid quantum/classical simulations. The accuracy and the...
Author:... Adolfo Bastida , Mercedes Alacid , Alberto Requena
Data Source:[J].Chemical Physics Letters(IF 2.145), 1999, Vol.313 (3), pp.670-678Elsevier
Abstract:Abstract(#br)Global potential energy surfaces for the ground electronic states of the CO 2 and CS 2 molecules are determined. We use the many-body single-value surfaces previously constructed by Murrell and Guo (J. Chem. Soc. Faraday Trans. 2 (1987) 83, 683) and refine their para...
Author:José P. Cerón-Carrasco , Alberto Requena , Christel M. Marian
Data Source:[J].Chemical Physics(IF 1.957), 2010, Vol.373 (1), pp.98-103Elsevier
Abstract:Abstract(#br)The combined density functional theory and multireference configuration interaction method (DFT/MRCI) has been employed to explore the ground and low-lying electronically excited states of various β -carotene monocis and dicis isomers. Although the excitation en...
Author:... Adolfo Bastida , Francisco J. Carvajal , Alberto Requena
Data Source:[J].Journal of Molecular Spectroscopy(IF 1.67), 1999, Vol.195 (1), pp.137-146Elsevier
Abstract:Abstract(#br)A potential energy surface for CO 2 is determined from experimental data using generalized internal vibrational coordinates. These coordinates are defined as two arbitrary distances and the angle between them and depend on two external parameters, which can be p...
Author:José Zúñiga , Adolfo Bastida , Alberto Requena
Data Source:[J].Journal of Molecular Spectroscopy(IF 1.67), 2003, Vol.217 (1), pp.43-58Elsevier
Abstract:Abstract(#br)Theoretical values of vibrational frequencies and rotational constants for all the isotopomers of nitrous oxide are reported. The calculations are carried out variationally using an empirical Morse-cosine potential energy surface previously determined for N 2 O, and ...

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