about
Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces.Recent applications of boxed molecular dynamics: a simple multiscale technique for atomistic simulations.HCN elimination from vinyl cyanide: product energy partitioning, the role of hydrogen-deuterium exchange reactions and a new pathway.Methanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature.An automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis.Collision-induced dissociation mechanisms of [Li(uracil)]+.Rovibrational distributions of HF in the photodissociation of vinyl fluoride at 193 nm: a direct MP2 quasiclassical trajectory study.Effect of the Metal Ion on the Enantioselectivity and Linkage Isomerization of Thiosemicarbazone Helicates.An automated method to find transition states using chemical dynamics simulations.Representing and selecting vibrational angular momentum states for quasiclassical trajectory chemical dynamics simulations.Trajectory dynamics study of the Ar + CH4 dissociation reaction at high temperatures: the importance of zero-point-energy effects.On the conformational memory in the photodissociation of formic acid.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. BQuasi-Classical Trajectory Dynamics Study of the Cl(2P) + C2H6 → HCl(v,j) + C2H5 Reaction. Comparison with Experiment.Trajectory Dynamics Study of Collision-Induced Dissociation of the Ar+CH4Reaction at Hyperthermal Conditions: Vibrational Excitation and Isotope SubstitutionQuasiclassical dynamics simulation of the collision-induced dissociation of Cr(CO)6+ with XeQuasiclassical trajectory study of the collision-induced dissociation of CH[sub 3]SH[sup +]+ArA Trajectory-Based Method to Explore Reaction MechanismsQuasiclassical Trajectory Study of the Collision-Induced Dissociation Dynamics of Ar + CH3SH+Using an Ab Initio Interpolated Potential Energy Surface†Quasiclassical 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 D3Hydrogen transfer vs proton transfer in 7-hydroxy-quinoline.(NH3)3: a CASSCF/CASPT2 studyInelastic scattering dynamics of Ar from a perfluorinated self-assembled monolayer surfaceClassical, quantum and statistical simulations of vibrationally excited HOSO(2): IVR, dissociation, and implications for OH + SO(2) kinetics at high pressuresDynamics of CO2 scattering off a perfluorinated self-assembled monolayer. Influence of the incident collision energy, mass effects, and use of different surface modelsAb initio and RRKM study of the HCN/HNC elimination channels from vinyl cyanideAcceleration of Classical Mechanics by Phase Space ConstraintsPhotodissociation of acryloyl chloride at 193 nm: interpretation of the product energy distributions, and new elimination pathwaysAn automated transition state search using classical trajectories initialized at multiple minimaOn the gas phase fragmentation of protonated uracil: a statistical perspectivetsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kineticsFemtochemistry under scrutiny: Clocking state-resolved channels in the photodissociation of CH3I in the A-bandl-Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations
P50
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P50
description
researcher ORCID ID = 0000-0001-6221-4977
@en
wetenschapper
@nl
name
Emilio Martinez-Nunez
@ast
Emilio Martinez-Nunez
@en
Emilio Martinez-Nunez
@es
Emilio Martinez-Nunez
@nl
type
label
Emilio Martinez-Nunez
@ast
Emilio Martinez-Nunez
@en
Emilio Martinez-Nunez
@es
Emilio Martinez-Nunez
@nl
prefLabel
Emilio Martinez-Nunez
@ast
Emilio Martinez-Nunez
@en
Emilio Martinez-Nunez
@es
Emilio Martinez-Nunez
@nl
P1153
7004461912
P21
P31
P496
0000-0001-6221-4977