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Publications

2020

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
S. Kannath, P. Adamczyk, D. Ferro-Costas, A. Fernández-Ramos, D.T. Major, A. Dybala-Defratyka

2018

Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules
D. Ferro-Costas, M.N.D.S. Cordeiro, D.G. Truhlar, A. Fernández-Ramos

Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1‑Propanol Radicals
D. Ferro-Costas, E. Martínez-Núñez, J. Rodríguez-Otero, E. Cabaleiro-Lago, C.M. Estévez, B. Fernández, A. Fernández-Ramos, S.A. Vázquez

Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures
L.G.Gao, J. Zheng, A. Fernández-Ramos, D.G. Truhlar, X. Xu

Entanglement and co-tunneling of two equivalent protons in hydrogen bond pairs
Z. Smedarchina, W. Siebrand, A. Fernández-Ramos

2017

Anharmonicity of Coupled Torsions: The Extended Two-Dimensional Torsion Method and Its Use to Assess More Approximate Methods
L. Simón-Carballido, J.L. Bao, T.V. Alves, R. Meana-Pañeda, D.G. Truhlar, A. Fernández-Ramos

2016

Methanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature
W. Siebrand, Z. Smedarchina, E. Martínez-Núñez, A. Fernández-Ramos

Hindered rotor tunneling splittings: an application of the two-dimensional non-separable method to benzyl alcohol and two of its fluorine derivatives
T. Vinicius Alves, L. Simón-Carballido, F. Rei Ornellas, A. Fernández-Ramos

Ab initio investigation of the H2O2 + F elementary reaction
H. Bahria, M. Bahria, A. Fernandez-Ramos

Kinetic Isotope Effects in Multipath VTST: Application to a Hydrogen Abstraction Reaction
L. Simón-Carballido, T. Vinicius Alves, A. Dybala-Defratyka, A. Fernández-Ramos