Lista de obras - Antonio Fernandez-Ramos - Dominio Público Uruguay

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

artículo científico publicado en 2005

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

artículo científico publicado en 2003

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

artículo científico publicado en 2001

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

artículo científico publicado en 2014

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

artículo científico publicado en 2013

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

artículo científico publicado en 2017

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

artículo científico publicado en 2014

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

artículo científico publicado en 2020

Communication: Selection rules for tunneling splitting of vibrationally excited levels

artículo científico publicado en 2013

Correlated double-proton transfer. I. Theory.

artículo científico publicado en 2007

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

artículo científico publicado en 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.

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2018

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

artículo científico publicado en 2015

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

artículo científico publicado en 2003

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

artículo científico publicado en 2018

Least-Action Tunneling Transmission Coefficient for Polyatomic Reactions

article

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

artículo científico publicado en 2016

Modeling the kinetics of bimolecular reactions

artículo científico publicado en 2006

Multidimensional Hamiltonian for tunneling with position-dependent mass

artículo científico publicado en 2014

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

artículo científico publicado en 2004

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

artículo científico publicado en 2003

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

artículo científico publicado en 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

artículo científico publicado en 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.

artículo científico publicado en 2012

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

artículo científico publicado en 2014

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

artículo científico

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

artículo científico publicado en 2005

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

artículo científico publicado en 2011

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

artículo científico publicado en 2005

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

artículo científico publicado en 2014

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

artículo científico publicado en 2013

Lista de obras de 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

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

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

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

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

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

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

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

Communication: Selection rules for tunneling splitting of vibrationally excited levels

Correlated double-proton transfer. I. Theory.

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

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

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

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

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

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

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

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

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

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

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

Least-Action Tunneling Transmission Coefficient for Polyatomic Reactions

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

Modeling the kinetics of bimolecular reactions

Multidimensional Hamiltonian for tunneling with position-dependent mass

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

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

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

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

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

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

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

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

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

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

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

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

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

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