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List of works by Antonio Fernandez-Ramos

A New Algorithm for Efficient Direct Dynamics Calculations of Large-Curvature Tunneling and Its Application to Radical Reactions with 9-15 Atoms

scientific article published in November 2005

A direct classical trajectory study of the acetone photodissociation on the triplet surface

scientific article published on 22 November 2003

A quantum-dynamics study of the prototropic tautomerism of guanine and its contribution to spontaneous point mutations in Escherichia coli

scientific article published in January 2001

Accounting for conformational flexibility and torsional anharmonicity in the H + CH3CH2OH hydrogen abstraction reactions: a multi-path variational transition state theory study

scientific article published on 01 May 2014

Accurate treatment of two-dimensional non-separable hindered internal rotors.

scientific article published in April 2013

Anharmonicity of Coupled Torsions: The Extended Two-Dimensional Torsion Method and Its Use To Assess More Approximate Methods.

scientific article published on 17 July 2017

Calculation of the two-dimensional non-separable partition function for two molecular systems.

scientific article published on 2 April 2014

Chemical reactivity from the vibrational ground-state level. The role of the tunneling path in the tautomerization of urea and derivatives

scientific article published on 03 November 2020

Communication: Selection rules for tunneling splitting of vibrationally excited levels

scientific article published on 01 July 2013

Correlated double-proton transfer. I. Theory.

scientific article published in November 2007

Direct Dynamics Implementation of the Least-Action Tunneling Transmission Coefficient. Application to the CH4/CD3H/CD4 + CF3 Abstraction Reactions.

scientific article published in October 2010

Direct-dynamics VTST study of the [1,7] hydrogen shift in 7-methylocta-1,3(Z),5(Z)-triene. A model system for the hydrogen transfer reaction in previtamin D3

scientific article published on 01 February 2007

Dynamics calculations for the Cl+C2H6 abstraction reaction: Thermal rate constants and kinetic isotope effects

article

Entanglement and co-tunneling of two equivalent protons in hydrogen bond pairs

scientific article published in March 2018

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 atomi

article

Hindered rotor tunneling splittings: an application of the two-dimensional non-separable method to benzyl alcohol and two of its fluorine derivatives

scientific article published on 10 March 2016

Hydrogen transfer vs proton transfer in 7-hydroxy-quinoline.(NH3)3: a CASSCF/CASPT2 study

scientific article published on 13 June 2007

Improved algorithm for corner-cutting tunneling calculations

Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals

scientific article published on 21 May 2018

Kinetic Isotope Effects in Multipath VTST: Application to a Hydrogen Abstraction Reaction

scientific article published on 20 October 2015

Kinetic isotope effects for concerted multiple proton transfer: a direct dynamics study of an active-site model of carbonic anhydrase II.

scientific article

Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures

scientific article published on 4 January 2018

Least-Action Tunneling Transmission Coefficient for Polyatomic Reactions

article

Methanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature.

scientific article published on August 2016

Modeling the kinetics of bimolecular reactions

scientific article published on November 2006

Multidimensional Hamiltonian for tunneling with position-dependent mass

scientific article published on 15 September 2014

Proton transfer dynamics via high resolution spectroscopy in the gas phase and instanton calculations

scientific article published on 01 June 2004

Quasi-classical trajectory study of H2 elimination in the photodissociation of difluoroethylenes at 193 nm

scientific article published on 15 April 2003

Quasiclassical Trajectory Study of the F + CH4Reaction Dynamics on a Dual-Level Interpolated Potential Energy Surface

scientific article published in September 2005

Quasiclassical dynamics simulation of the collision-induced dissociation of Cr(CO)6+ with Xe

article

Reply to the 'Comment on "Methanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature"' by D. Heard, R. Shannon, J. Gomez Martin, R. Caravan, M. Blitz, J. Plane, M. Antiñolo, M. Agundez, E. Jimenez, B. B

scientific article published on 2 March 2018

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

scientific article published on 21 January 2020

The rainbow instanton method: a new approach to tunneling splitting in polyatomics.

scientific article published in December 2012

Theoretical Kinetics Study of the F(2P) + NH3 Hydrogen Abstraction Reaction

scientific article published on 8 January 2014

TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids

chemical compound

Trajectory dynamics study of the Ar + CH4 dissociation reaction at high temperatures: the importance of zero-point-energy effects.

scientific article published in June 2005

Tunneling and conformational flexibility play critical roles in the isomerization mechanism of vitamin D

scientific article published on 15 December 2011

Tunneling dynamics of double proton transfer in formic acid and benzoic acid dimers.

scientific article published in April 2005

Tunneling splitting in double-proton transfer: direct diagonalization results for porphycene.

scientific article published in November 2014

Zero-point tunneling splittings in compounds with multiple hydrogen bonds calculated by the rainbow instanton method

scientific article published on 22 October 2013

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