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Modeling the kinetics of bimolecular reactions.Anharmonicity of Coupled Torsions: The Extended Two-Dimensional Torsion Method and Its Use To Assess More Approximate Methods.Methanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature.Kinetic Isotope Effects in Multipath VTST: Application to a Hydrogen Abstraction Reaction.Zero-point tunneling splittings in compounds with multiple hydrogen bonds calculated by the rainbow instanton method.Kinetic isotope effects for concerted multiple proton transfer: a direct dynamics study of an active-site model of carbonic anhydrase II.Tunneling dynamics of double proton transfer in formic acid and benzoic acid dimers.Correlated double-proton transfer. I. Theory.Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures.The rainbow instanton method: a new approach to tunneling splitting in polyatomics.Tunneling splitting in double-proton transfer: direct diagonalization results for porphycene.Calculation of the two-dimensional non-separable partition function for two molecular systems.Accurate treatment of two-dimensional non-separable hindered internal rotors.Direct Dynamics Implementation of the Least-Action Tunneling Transmission Coefficient. Application to the CH4/CD3H/CD4 + CF3 Abstraction Reactions.Trajectory dynamics study of the Ar + CH4 dissociation reaction at high temperatures: the importance of zero-point-energy effects.A New Algorithm for Efficient Direct Dynamics Calculations of Large-Curvature Tunneling and Its Application to Radical Reactions with 9-15 Atoms.Entanglement and co-tunneling of two equivalent protons in hydrogen bond pairs.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. BHigh-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 atomiLeast-Action Tunneling Transmission Coefficient for Polyatomic ReactionsImproved algorithm for corner-cutting tunneling calculationsQuasiclassical dynamics simulation of the collision-induced dissociation of Cr(CO)6+ with XeTheoretical Kinetics Study of the F(2P) + NH3 Hydrogen Abstraction ReactionQuasiclassical Trajectory Study of the F + CH4Reaction Dynamics on a Dual-Level Interpolated Potential Energy SurfaceInfluence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol RadicalsDirect-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 D3Proton transfer dynamics via high resolution spectroscopy in the gas phase and instanton calculationsHydrogen transfer vs proton transfer in 7-hydroxy-quinoline.(NH3)3: a CASSCF/CASPT2 studyTunneling and conformational flexibility play critical roles in the isomerization mechanism of vitamin DMultidimensional Hamiltonian for tunneling with position-dependent massCommunication: Selection rules for tunneling splitting of vibrationally excited levelsHindered rotor tunneling splittings: an application of the two-dimensional non-separable method to benzyl alcohol and two of its fluorine derivativesAccounting for conformational flexibility and torsional anharmonicity in the H + CH3CH2OH hydrogen abstraction reactions: a multi-path variational transition state theory studyRole 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
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P50
description
researcher ORCID ID = 0000-0002-6468-1592
@en
wetenschapper
@nl
name
Antonio Fernandez-Ramos
@ast
Antonio Fernandez-Ramos
@en
Antonio Fernandez-Ramos
@es
Antonio Fernandez-Ramos
@nl
type
label
Antonio Fernandez-Ramos
@ast
Antonio Fernandez-Ramos
@en
Antonio Fernandez-Ramos
@es
Antonio Fernandez-Ramos
@nl
prefLabel
Antonio Fernandez-Ramos
@ast
Antonio Fernandez-Ramos
@en
Antonio Fernandez-Ramos
@es
Antonio Fernandez-Ramos
@nl
P106
P1153
7003578397
P21
P31
P496
0000-0002-6468-1592