Entanglement and co-tunneling of two equivalent protons in hydrogen bond pairs
Smedarchina, Zorka, Siebrand, Willem, Fernández-Ramos, Antonio
Published in The Journal of chemical physics (14.03.2018)
Published in The Journal of chemical physics (14.03.2018)
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Journal Article
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
Kannath, Suraj, Adamczyk, Paweł, Ferro-Costas, David, Fernández-Ramos, Antonio, Major, Dan Thomas, Dybala-Defratyka, Agnieszka
Published in Journal of chemical theory and computation (11.02.2020)
Published in Journal of chemical theory and computation (11.02.2020)
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Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1‑Propanol Radicals
Ferro-Costas, David, Martínez-Núñez, Emilio, Rodríguez-Otero, Jesús, Cabaleiro-Lago, Enrique, Estévez, Carlos M, Fernández, Berta, Fernández-Ramos, Antonio, Vázquez, Saulo A
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (31.05.2018)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (31.05.2018)
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Revealing Internal Rotation and 14N Nuclear Quadrupole Coupling in the Atmospheric Pollutant 4-Methyl-2-nitrophenol: Interplay of Microwave Spectroscopy and Quantum Chemical Calculations
Baweja, Shefali, Antonelli, Eleonore, Hussain, Safia, Fernández-Ramos, Antonio, Kleiner, Isabelle, Nguyen, Ha Vinh Lam, Sanz, M. Eugenia
Published in Molecules (Basel, Switzerland) (24.02.2023)
Published in Molecules (Basel, Switzerland) (24.02.2023)
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High-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomic hydrogen
Meana-Pañeda, Rubén, Truhlar, Donald G, Fernández-Ramos, Antonio
Published in The Journal of chemical physics (07.03.2011)
Published in The Journal of chemical physics (07.03.2011)
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Journal Article
The rainbow instanton method: a new approach to tunneling splitting in polyatomics
Smedarchina, Zorka, Siebrand, Willem, Fernández-Ramos, Antonio
Published in The Journal of chemical physics (14.12.2012)
Published in The Journal of chemical physics (14.12.2012)
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Journal Article
Zero-Point Tunneling Splittings in Compounds with Multiple Hydrogen Bonds Calculated by the Rainbow Instanton Method
Smedarchina, Zorka, Siebrand, Willem, Fernández-Ramos, Antonio
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (31.10.2013)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (31.10.2013)
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Journal Article
Anharmonicity of Coupled Torsions: The Extended Two-Dimensional Torsion Method and Its Use To Assess More Approximate Methods
Simón-Carballido, Luis, Bao, Junwei Lucas, Alves, Tiago Vinicius, Meana-Pañeda, Rubén, Truhlar, Donald G, Fernández-Ramos, Antonio
Published in Journal of chemical theory and computation (08.08.2017)
Published in Journal of chemical theory and computation (08.08.2017)
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Journal Article
Least-Action Tunneling Transmission Coefficient for Polyatomic Reactions
Meana-Pañeda, Rubén, Truhlar, Donald G, Fernández-Ramos, Antonio
Published in Journal of chemical theory and computation (12.01.2010)
Published in Journal of chemical theory and computation (12.01.2010)
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Journal Article
Correlated double-proton transfer. I. Theory
Smedarchina, Zorka, Siebrand, Willem, Fernández-Ramos, Antonio
Published in The Journal of chemical physics (07.11.2007)
Published in The Journal of chemical physics (07.11.2007)
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Journal Article
Tunneling dynamics of double proton transfer in formic acid and benzoic acid dimers
Smedarchina, Zorka, Fernández-Ramos, Antonio, Siebrand, Willem
Published in The Journal of chemical physics (01.04.2005)
Published in The Journal of chemical physics (01.04.2005)
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Journal Article
Pilgrim: A thermal rate constant calculator and a chemical kinetics simulator
Ferro-Costas, David, Truhlar, Donald G., Fernández-Ramos, Antonio
Published in Computer physics communications (01.11.2020)
Published in Computer physics communications (01.11.2020)
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