Výsledky vyhledávání - "Vazquez, Saulo"

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AutoMeKin2021: An open-source program for automated reaction discovery

Autor: Martínez-Núñez, Emilio, Barnes, George L., Glowacki, David R., Kopec, Sabine, Peláez, Daniel, Rodríguez, Aurelio, Rodríguez-Fernández, Roberto, Shannon, Robin J., Stewart, James J. P., Tahoces, Pablo G., Vazquez, Saulo A.

AutoMeKin2021 is an updated version of tsscds2018, a program for the automated discovery of reaction mechanisms (J. Comput. Chem. 2018, 39, 1922-1930). This release features a number of new capabilities: rare-event molecular dynamics simulations to e

Externí odkaz: http://arxiv.org/abs/2105.03078

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A New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods. The Importance of Multiple-Orientation Sampling

Autor: Pérez-Tabero, Sergio, Fernández, Berta, Cabaleiro-Lago, Enrique M., Martínez-Núñez, Emilio, Vázquez, Saulo A.

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

Externí odkaz: http://arxiv.org/abs/2104.07370

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Predissociation of methyl cyanoformate: The HCN and HNC channels

Autor: Wilhelm, Michael J., Martínez-Núñez, Emilio, González-Vázquez, Jesús, Vázquez, Saulo A., Smith, Jonathan M., Dai, Hai-Lung

We present a combined experimental and theoretical investigation of the 193 nm photolysis of the cyano-ester, methyl cyanoformate (MCF). Specifically, nanosecond time-resolved infrared emission spectroscopy was used to monitor the ro-vibrationally ex

Externí odkaz: http://arxiv.org/abs/1606.06230

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