Zobrazeno 1 - 10
of 117
pro vyhledávání: '"Saulo A. Vázquez"'
Autor:
Martiño Ríos-García, Berta Fernández, Jesús Rodríguez-Otero, Enrique M. Cabaleiro-Lago, Saulo A. Vázquez
Publikováno v:
Molecules, Vol 27, Iss 5, p 1678 (2022)
Recently, we reported a new approach to develop pairwise analytical corrections to improve the description of noncovalent interactions, by approximate methods of electronic structures, such as semiempirical quantum mechanical (SQM) methods. In partic
Externí odkaz:
https://doaj.org/article/ae8f75805b864c8b8cc46b24c3716451
Publikováno v:
Molecules, Vol 23, Iss 12, p 3156 (2018)
The tsscds method, recently developed in our group, discovers chemical reaction mechanisms with minimal human intervention. It employs accelerated molecular dynamics, spectral graph theory, statistical rate theory and stochastic simulations to uncove
Externí odkaz:
https://doaj.org/article/b5ca2e46485f42979ed0265d1968fdb1
Publikováno v:
Química Nova, Vol 25, Iss 4, Pp 579-588 (2002)
The present review summarizes the most relevant results of our research group obtained recently in the field of unimolecular reaction dynamics. The following processes are specifically analyzed: the isomerization, dissociation and elimination in meth
Externí odkaz:
https://doaj.org/article/377d5718846b4db497a99d3c1f420cc2
Autor:
Emilio Martínez-Núñez, Berta Fernández, Saulo A. Vázquez, Sergio Pérez-Tabero, Enrique M. Cabaleiro-Lago
Publikováno v:
Journal of Chemical Theory and Computation
Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
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Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
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A new approach is presented to improve the performance of semiempirical quantum mechanical (SQM) methods in the description of noncovalent interactions. To show the strategy, the PM6 Hamiltonian was selected, although, in general, the procedure can b
Publikováno v:
Journal of Chemical Theory and Computation. 17:1277-1289
Vibrationally excited deuterium fluoride (DF) formed by fluorine atom reaction with a solvent was found (Science, 2015, 347, 530) to relax rapidly (less than 10 ps) in acetonitrile-d3 (CD3CN) and dichloromethane-d2 (CD2Cl2). However, insights into ho
Autor:
Enrique M. Cabaleiro-Lago, Berta Fernández, Roberto Rodríguez-Fernández, Jesús Rodríguez-Otero, Saulo A. Vázquez
Publikováno v:
The Journal of Chemical Physics. 158:124105
Analytical corrections were developed to improve the accuracy of the PM6 and GFN2-xTB semiempirical quantum mechanical methods for the evaluation of noncovalent interaction energies in alkanes and alkenes. We followed the approach of functional group
Autor:
Aurelio Rodríguez, Daniel Peláez, Robin J. Shannon, Pablo G. Tahoces, Roberto Rodríguez-Fernández, David R. Glowacki, Sabine Kopec, Emilio Martínez-Núñez, James J. P. Stewart, George L. Barnes, Saulo A. Vázquez
Publikováno v:
Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
instname
instname
AutoMeKin2021 is an updated version of tsscds2018, a program for the automated discovery of reaction mechanisms (J. Comput. Chem. 2018, 39, 1922). This release features a number of new capabilities: rare-event molecular dynamics simulations to enhanc
Publikováno v:
Physical chemistry chemical physics : PCCP. 22(21)
The substituent effect in monosubstituted benzene dimers mostly follows changes on electrostatics mainly controlled by the direct interaction of the substituent and the other phenyl ring, whereas the contribution from the interacting rings is smaller
Autor:
Emilio Martínez-Núñez, Aurelio Rodríguez, James J. P. Stewart, Roberto Rodríguez-Fernández, George L. Barnes, Saulo A. Vázquez
Publikováno v:
Journal of Computational Chemistry. 39:1922-1930
A new software, called tsscds2018, has been developed to discover reaction mechanisms and solve the kinetics in a fully automated fashion. The program employs algorithms based on Graph Theory to find transition state (TS) geometries from accelerated
Autor:
Francisco B. Pereira, Roberto Rodríguez-Fernández, Jorge M. C. Marques, Emilio Martínez-Núñez, Saulo A. Vázquez
Publikováno v:
Computer Physics Communications. 217:89-98
We have developed a software package based on a genetic algorithm that fits an analytic function to a given set of data points. The code, called GAFit, was also interfaced with the CHARMM and MOPAC programs in order to facilitate force field paramete