A Combined Systematic-Stochastic Algorithm for the Conformational Search in Flexible Acyclic Molecules

Autor: David Ferro-Costas, Antonio Fernández-Ramos

Publikováno v: Frontiers in Chemistry, Vol 8 (2020)

We propose an algorithm that is a combination of systematic variation of the torsions and Monte Carlo (or stochastic) search. It starts with a trial geometry in internal coordinates and with a set of preconditioned torsional angles, i.e., torsional a

Externí odkaz: https://doaj.org/article/c2e578218268412d8b18448f246dd225

An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers

Autor: Maria Natália Dias Soeiro Cordeiro, David Ferro-Costas, Antonio Fernandez-Ramos

Publikováno v: Physical chemistry chemical physics : PCCP. 24(5)

This work presents a protocol designed to study hydrogen abstraction reactions by atomic hydrogen in molecules with multiple conformations. The protocol starts with the search and location of the conformers of the equilibrium structures using the Tor

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b09b783a2ab3d1dde8b3305890fe07c6
https://pubmed.ncbi.nlm.nih.gov/35118488

Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution

Autor: Paweł Adamczyk, Suraj Kannath, Agnieszka Dybala-Defratyka, David Ferro-Costas, Antonio Fernández-Ramos, Dan Thomas Major

Publikováno v: Minerva: Repositorio Institucional de la Universidad de Santiago de Compostela
Universidad de Santiago de Compostela (USC)
Journal of Chemical Theory and Computation
Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
instname

Hydrogen abstraction from ethanol by atomic hydrogen in aqueous solution is studied using two theoretical approaches: the multipath variational transition state theory (MP-VTST) and a path-integral formalism in combination with free-energy perturbati

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3c43d6e131d477730567d8e5fdf75b61
http://hdl.handle.net/10347/24326

Correction: An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers

Autor: David Ferro-Costas, M. Natália D. S. Cordeiro, Antonio Fernández-Ramos

Publikováno v: Physical Chemistry Chemical Physics. 24:4683-4683

Correction for ‘An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers’ by David Ferro-Costas et al., Phys. Chem. Chem. Phys., 2022, DOI: 10.1039/d1cp03928h.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::4c3b503f749be4b083b415564841c3e9
https://doi.org/10.1039/d2cp90022j

Pilgrim: A thermal rate constant calculator and a chemical kinetics simulator

Autor: David Ferro-Costas, Donald G. Truhlar, Antonio Fernández-Ramos

Publikováno v: Computer Physics Communications. 256:107457

Pilgrim is a program written in Python and designed to use direct dynamics in the calculation of thermal rate constants of chemical reactions by the variational transition state theory (VTST), based on electronic structure calculations for the potent

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::5312c6ba806f4086000e495d7172273e
https://doi.org/10.1016/j.cpc.2020.107457