Nanoconfined Water within Graphene Slit Pores Adopts Distinct Confinement-Dependent Regimes

Autor: Dominik Marx, Daniel Muñoz-Santiburcio, Sergi Ruiz-Barragan

Publikováno v: The Journal of Physical Chemistry Letters. 10:329-334

In view of the increasing importance of nanoconfined aqueous solutions for various technological applications, it has become necessary to understand how strong confinement affects the properties of water at the level of molecular and even electronic

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::216782df90933f8bbbc26c8fd747dc55
https://doi.org/10.1021/acs.jpclett.8b03530

A screened automated structural search with semiempirical methods

Autor: Motoyuki Shiga, Masahiko Machida, Yukihiro Ota, Sergi Ruiz-Barragan

Publikováno v: Chemical Physics Letters. 648:119-123

We developed an interface program between a program suite for an automated search of chemical reaction pathways, GRRM, and a program package of semiempirical methods, MOPAC. A two-step structural search is proposed as an application of this interface

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0acb8b5aee5e39568ddc0a08ac841d36
https://doi.org/10.1016/j.cplett.2016.02.013

Conical Intersection Optimization Using Composed Steps Inside the ONIOM(QM:MM) Scheme: CASSCF:UFF Implementation with Microiterations

Autor: Lluís Blancafort, Sergi Ruiz-Barragan, Keiji Morokuma

Publikováno v: © Journal of Chemical Theory and Computation, 2015, vol. 11, núm. 4, p. 1585-1594
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
instname

Three algorithms for optimization of minimum energy conical intersections (MECI) are implemented inside an ONIOM(QM:MM) scheme combined with microiterations. The algorithms follow the composed gradient (CG), composed gradient-composed steps (CG-CS),

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::35f11ef3df3fb5a1c61780a0c55b977d
https://doi.org/10.1021/acs.jctc.5b00004

The excited-state structure, vibrations, lifetimes, and nonradiative dynamics of jet-cooled 1-methylcytosine

Autor: Samuel Leutwyler, Maria Angela Trachsel, Quansong Li, Lluís Blancafort, Susan Blaser, Sergi Ruiz-Barragan, Hans-Martin Frey, Timo Wiedmer

Publikováno v: Recercat. Dipósit de la Recerca de Catalunya
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© Journal of Chemical Physics, 2016, vol. 145, núm. 13, p. 134307
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
Trachsel, Maria Angela; Wiedmer, Timo; Blaser, Susan; Frey, Hans-Martin; Li, Quansong; Ruiz-Barragan, Sergi; Blancafort, Lluís; Leutwyler, Samuel (2016). The excited-state structure, vibrations, lifetimes, and nonradiative dynamics of jet-cooled 1-methylcytosine. The Journal of Chemical Physics, 145(13), p. 134307. American Institute of Physics 10.1063/1.4964091

We have investigated the S0 → S1 UV vibronic spectrum and time-resolved S1 state dynamics of jet-cooled amino-keto 1-methylcytosine (1MCyt) using two-color resonant two-photon ionization, UV/UV holeburning and depletion spectroscopies, as well as n

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::299193078f079370227b7209791e1c3f

Conical intersection optimization based on a double Newton-Raphson algorithm using composed steps

Autor: Lluís Blancafort, Sergi Ruiz-Barragan, Michael A. Robb

Publikováno v: © Journal of Chemical Theory and Computation, 2013, vol. 9, núm. 3, p. 1433-1442
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
instname

An algorithm for conical intersection optimization based on a double Newton-Raphson step (DNR) has been implemented and tested in 11 cases using CASSCF as the electronic structure method. The optimization is carried out in redundant coordinates, and

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::31d16661939e682b21a7efa193088b8e
http://hdl.handle.net/10256/11474