A. Fernández-Ramos

发表

Modeling the kinetics of bimolecular reactions.

Donald G Truhlar, James A. Miller, D. Truhlar, 2006, Chemical reviews.

Least-Action Tunneling Transmission Coefficient for Polyatomic Reactions.

D. Truhlar, A. Fernández-Ramos, R. Meana-Pañeda, 2010, Journal of Chemical Theory and Computation.

Theoretical kinetics study of the F((2)P) + NH3 hydrogen abstraction reaction.

J. Corchado, Y. V. Suleimanov, A. Fernández-Ramos, 2014, The journal of physical chemistry. A.

Variational Transition State Theory with Multidimensional Tunneling

Benjamin A. Ellingson, B. C. Garrett, D. Truhlar, 2007 .

Intermolecular interactions and cooperative effects in acetonitrile clusters. An ab initio molecular orbital study

A. Fernández-Ramos, E. Cabaleiro-Lago, J. M. Hermida-Ramón, 2000 .

Modeling the Kinetics of Bimolecular Reactions

James A. Miller, D. Truhlar, S. Klippenstein, 2007 .

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

A. Fernández-Ramos, F. R. Ornellas, T. V. Alves, 2016, Physical chemistry chemical physics : PCCP.

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

A. Fernández-Ramos, Irea Mosquera-Lois, David Ferro-Costas, 2020, Physical chemistry chemical physics : PCCP.

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

A. Fernández-Ramos, W. Siebrand, Z. Smedarchina, 2012, The Journal of chemical physics.

Tunneling Transmission Coefficients: Toward More Accurate and Practical Implementations

A. Fernández-Ramos, R. Meana-Pañeda, 2010 .

Unraveling the Factors That Control Soft Landing of Small Silyl Ions on Fluorinated Self-Assembled Monolayers

M. Alcamí, F. Martín, E. Paci, 2014 .

Communication: Selection rules for tunneling splitting of vibrationally excited levels.

A. Fernández-Ramos, W. Siebrand, Z. Smedarchina, 2013, The Journal of chemical physics.

Quasiclassical trajectory study of the F + CH4 reaction dynamics on a dual-level interpolated potential energy surface.

A. Fernández-Ramos, L. Bañares, F. J. Aoiz, 2005, The journal of physical chemistry. A.

Rate constants and kinetic isotope effects for Cl+CH4→ClH+CH3: a comparison between LSC-IVR and statistical theories

A. Fernández-Ramos, S. Vázquez, E. Martínez‐Núñez, 2002 .

The tautomerization dynamics of porphycene and its isotopomers – Concerted versus stepwise mechanisms

O. Kühn, A. Fernández-Ramos, Z. Smedarchina, 2007 .

Correct interpretation of how tunneling proceeds at low temperatures in the proton transfer reactions involving thiotropolone: a comment.

A. Fernández-Ramos, 2013, Angewandte Chemie.

A direct DFT dynamics study of the photodissociation of triplet acetaldehyde

M. Cordeiro, A. Fernández-Ramos, S. Vázquez, 2003 .

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

Mi-An Xue, W. Hase, A. Fernández-Ramos, 2005, The Journal of chemical physics.

A direct-dynamics study of proton transfer through water bridges in guanine and 7-azaindole

J. Leszczynski, A. Fernández-Ramos, W. Siebrand, 2000 .

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

A. Fernández-Ramos, W. Siebrand, Z. Smedarchina, 2018, The Journal of chemical physics.

Kinetic Isotope Effects in Multiple Proton Transfer

A. Fernández-Ramos, W. Siebrand, Z. Smedarchina, 2006 .

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

A. Fernández-Ramos, W. Siebrand, Z. Smedarchina, 2014, The Journal of chemical physics.

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

A. Fernández-Ramos, W. Siebrand, Z. Smedarchina, 2005, The Journal of chemical physics.

Theoretical study of excited state proton transfer in 3,6-bis(benzoxazolyl)pyrocatechol (BBPC)

A. Fernández-Ramos, M. Zgierski, A. Grabowska, 2002 .

An ab initio study of a model compound of penicillins

A. Fernández-Ramos, E. Cabaleiro-Lago, J. M. Hermida-Ramón, 1999 .

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

A. Fernández-Ramos, Irea Mosquera-Lois, David Ferro-Costas, 2021, Journal of Cheminformatics.

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

D. Truhlar, A. Fernández-Ramos, R. Meana-Pañeda, 2010, Journal of Chemical Theory and Computation.

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

D. Truhlar, Jingjing Zheng, Xuefei Xu, 2018, Journal of the American Chemical Society.

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

A. Fernández-Ramos, W. Siebrand, Z. Smedarchina, 2013, The journal of physical chemistry. A.

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

D. Major, A. Fernández-Ramos, A. Dybala-Defratyka, 2020, Journal of chemical theory and computation.

A. Fernández-Ramos, W. Siebrand, Z. Smedarchina, 2007, The Journal of chemical physics.

Direct-dynamics approach to catalytic effects: The tautomerization of 3-hydroxyisoquinoline as a test case

A. Fernández-Ramos, Z. Smedarchina, M. Zgierski, 2000 .

Ab initio investigation of the H2O2 + F elementary reaction

A. Fernández-Ramos, M. Bahri, H. Bahri, 2016 .

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

A. Fernández-Ramos, David Ferro-Costas, 2020, Frontiers in Chemistry.

DFT conformational study of cysteine in gas phase and aqueous solution

A. Fernández-Ramos, E. Cabaleiro-Lago, Á. Peña‐Gallego, 2000 .

Double proton transfer in the complex of acetic acid with methanol: Theory versus experiment

A. Fernández-Ramos, J. Rodríguez-Otero, Z. Smedarchina, 2001 .

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

Rubén Meana-Pañeda, Antonio Fernández-Ramos, A. Fernández-Ramos, 2012, Journal of the American Chemical Society.

A DFT study of a model compound of vitamin D

A. Fernández-Ramos, E. Cabaleiro-Lago, Á. Peña‐Gallego, 1999 .

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

A. Fernández-Ramos, R. Meana-Pañeda, 2014, The Journal of chemical physics.

Rate constants and isotope effects for the CH3+H2→CH4+H reaction by an approximate semiclassical initial-value representation method

A. Fernández-Ramos, Z. Smedarchina, S. Vázquez, 2001 .

Intramolecular proton transfer direct dynamics in the glycolate anion: Isotope effects

A. Fernández-Ramos, J. Rodríguez-Otero, M. A. Ríos, 1997 .

Dissociation of Difluoroethylenes. II. Direct Classical Trajectory Study of the HF Elimination from 1,2-Difluoroethylene

A. Fernández-Ramos, J. González-Vázquez, S. Vázquez, 2003 .

Dissociation of difluoroethylenes. I. Global potential energy surface, RRKM, and VTST calculations

A. Fernández-Ramos, J. González-Vázquez, S. Vázquez, 2003 .

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

A. Fernández-Ramos, L. Bañares, F. J. Aoiz, 2003 .

A Direct Classical Trajectory Study of HCl Elimination from the 193 nm Photodissociation of Vinyl Chloride

A. Fernández-Ramos, L. Bañares, S. Vázquez, 2003 .

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

A. Fernández-Ramos, A. Dybala-Defratyka, T. V. Alves, 2016, The journal of physical chemistry. B.

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.

Donald G Truhlar, Rubén Meana-Pañeda, Antonio Fernández-Ramos, 2011, The Journal of chemical physics.

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

Emilio Martínez-Núñez, Antonio Fernández-Ramos, Zorka Smedarchina, 2016, Physical chemistry chemical physics : PCCP.

Extremal path approach to rate constant calculations by the linearized semiclassical initial value representation

A. Fernández-Ramos, Z. Smedarchina, 2002 .

Improved algorithm for corner-cutting tunneling calculations

D. Truhlar, A. Fernández-Ramos, 2001 .

Proton tunnelling in polyatomic molecules: A direct-dynamics instanton approach

A. Fernández-Ramos, W. Siebrand, Z. Smedarchina, 1999 .

Direct dynamics study of the photodissociation of triplet propanal at threshold

M. Cordeiro, A. Fernández-Ramos, S. Vázquez, 2003 .

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

Donald G. Truhlar, David Ferro-Costas, Antonio Fernández-Ramos, 2020, Comput. Phys. Commun..

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

M. Cordeiro, A. Fernández-Ramos, L. Bañares, 2003 .

HIGH LEVEL AND DUAL LEVEL DIRECT DYNAMICS IN THE INTRAMOLECULAR PROTON TRANSFER OF HYDROGENOXALATE ANION. INFLUENCE OF TUNNELING AND ISOTOPIC EFFECT

A. Fernández-Ramos, J. Rodríguez-Otero, M. A. Ríos, 1998 .

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

J. Leszczynski, A. Fernández-Ramos, W. Siebrand, 2001, Biopolymers.

Calculation of the tunneling splitting in the zero-point level and CO-stretch fundamental of the formic acid dimer

A. Fernández-Ramos, W. Siebrand, Z. Smedarchina, 2004 .

New interpretation of ground- and excited-state tunneling splitting in 2-pyridone . 2-hydroxypyridine

Emilio Martínez-Núñez, Antonio Fernández-Ramos, Zorka Smedarchina, 2004 .

DOIT: a program to calculate thermal rate constants and mode‐specific tunneling splittings directly from quantum‐chemical calculations

Antonio Fernández-Ramos, Zorka Smedarchina, Willem Siebrand, 2001, J. Comput. Chem..

A direct-dynamics study of the zwitterion-to-neutral interconversion of glycine in aqueous solution

A. Fernández-Ramos, W. Siebrand, Z. Smedarchina, 2000 .

Mode-specific tunneling splittings in 9-hydroxyphenalenone: Comparison of two methods for direct tunneling dynamics

A. Fernández-Ramos, W. Siebrand, Z. Smedarchina, 1998 .

A comparison of two methods for direct tunneling dynamics: Hydrogen exchange in the glycolate anion as a test case

A. Fernández-Ramos, Z. Smedarchina, M. A. Ríos, 1997 .

Dynamics of the water-catalyzed phototautomerization of 7-azaindole

A. Fernández-Ramos, W. Siebrand, Z. Smedarchina, 2001 .

Product energy distributions from ethylene photodissociation at 193 nm: a DFT direct classical trajectory study

A. Fernández-Ramos, S. Vázquez, Á. Peña‐Gallego, 2003 .

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

Rubén Meana-Pañeda, Antonio Fernández-Ramos, D. Truhlar, 2017, Journal of chemical theory and computation.

Symmetry numbers and chemical reaction rates

Jorge M. C. Marques, Donald G. Truhlar, Benjamin A. Ellingson, 2007 .

A VTST Study of the H + O3 and O + HO2 Reactions Using a Six-dimensional DMBE Potential Energy Surface for Ground State HO3

António J. C. Varandas, Antonio Fernández-Ramos, A. Varandas, 2002 .

Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules

M. Natália D. S. Cordeiro, Donald G. Truhlar, David Ferro-Costas, 2018, Comput. Phys. Commun..

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

Joseph R Roscioli, Zorka Smedarchina, J. Roscioli, 2004, The Journal of chemical physics.

Revealing Internal Rotation and 14N Nuclear Quadrupole Coupling in the Atmospheric Pollutant 4-Methyl-2-nitrophenol: Interplay of Microwave Spectroscopy and Quantum Chemical Calculations

V. Boudon, A. Fernández-Ramos, N. Tasinato, 2023, Molecules.

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

A. Fernández-Ramos, J. Rodríguez-Otero, S. Vázquez, 2018, The journal of physical chemistry. A.

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

Antonio Fernández-Ramos, A. Fernández-Ramos, 2013, The Journal of chemical physics.

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

D. Truhlar, A. Fernández-Ramos, 2005, Journal of chemical theory and computation.

Interpolated Algorithm for Large-Curvature Tunneling Calculations of Transmission Coefficients for Variational Transition State Theory Calculations of Reaction Rates

D. Truhlar, J. Corchado, A. Fernández-Ramos, 2002 .

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

Q. Cui, A. Fernández-Ramos, W. Siebrand, 2003, Journal of the American Chemical Society.

Equilibrium structures of selenium compounds: The torsionally flexible molecule of selenophenol.

J. Demaison, A. Lesarri, A. Fernández-Ramos, 2023, The Journal of chemical physics.

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

A. Fernández-Ramos, S. Vázquez, J. Marques, 2005, The journal of physical chemistry. A.

New computational tools for chemical kinetics: the Cathedral Package

A. Fernández-Ramos, David Ferro-Costas, 2023, Theoretical Chemistry Accounts.

Reaction of OH radicals with CH3NH2 in the gas phase: experimental (11.7-177.5 K) and computed rate coefficients (10-1000 K).

A. Fernández-Ramos, A. Canosa, E. Jiménez, 2022, Physical chemistry chemical physics : PCCP.

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

A. Fernández-Ramos, David Ferro-Costas, M. Cordeiro, 2022, Physical chemistry chemical physics : PCCP.

Integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: Application to the butanol isomers

A. Fernández-Ramos, David Ferro-Costas, M. Cordeiro, 2021, Physical Chemistry Chemical Physics.

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

Antonio Fernández-Ramos, A. Fernández-Ramos, Luis Simón-Carballido, 2014, Journal of Molecular Modeling.

Theoretical kinetics study of the F((2)P) + NH3 hydrogen abstraction reaction.

J. Corchado, Y. V. Suleimanov, A. Fernández-Ramos, 2014, The journal of physical chemistry. A.

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

A. Fernández-Ramos, 2013, The Journal of chemical physics.

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

A. Fernández-Ramos, S. Vázquez, J. Marques, 2003 .

Intramolecular proton transfer in 2-(2′-hydroxyphenyl)benzoxazole: the reliability of ab initio calculations on simplified structures

A. Fernández-Ramos, J. Rodríguez-Otero, J. Soto, 1999 .

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

D. Truhlar, Jingjing Zheng, Xuefei Xu, 2018, Journal of the American Chemical Society.

Mechanisms of Double Proton Transfer. Theory and Applications

A. Fernández-Ramos, R. Meana-Pañeda, W. Siebrand, 2008 .

Unraveling the Catalytic Mechanism of β-Cyclodextrin in the Vitamin D Formation

A. Fernández-Ramos, P. A. Sánchez‐Murcia, David Ferro-Costas, 2024, J. Chem. Inf. Model..