Lista de obras - Emilio Martinez-Nunez - Dominio Público Uruguay

A Trajectory-Based Method to Explore Reaction Mechanisms

scientific article published on 30 November 2018

Ab initio and RRKM study of the HCN/HNC elimination channels from vinyl cyanide

scientific article published on 25 January 2011

Acceleration of Classical Mechanics by Phase Space Constraints

artículo científico publicado en 2006

An automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis.

artículo científico publicado en 2017

An automated method to find transition states using chemical dynamics simulations

artículo científico publicado en 2014

An automated transition state search using classical trajectories initialized at multiple minima

artículo científico publicado en 2015

ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation Calculations

scientific article published on 20 July 2021

Classical, quantum and statistical simulations of vibrationally excited HOSO(2): IVR, dissociation, and implications for OH + SO(2) kinetics at high pressures

artículo científico publicado en 2008

Collision-induced dissociation mechanisms of [Li(uracil)]+.

artículo científico publicado en 2013

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 of CO2 scattering off a perfluorinated self-assembled monolayer. Influence of the incident collision energy, mass effects, and use of different surface models

scientific article published on 01 April 2009

Effect of the Metal Ion on the Enantioselectivity and Linkage Isomerization of Thiosemicarbazone Helicates.

artículo científico publicado en 2017

Femtochemistry under scrutiny: Clocking state-resolved channels in the photodissociation of CH3I in the A-band

scientific article published on 01 January 2020

HCN elimination from vinyl cyanide: product energy partitioning, the role of hydrogen-deuterium exchange reactions and a new pathway.

artículo científico publicado en 2015

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

scientific article published on 13 June 2007

Inelastic scattering dynamics of Ar from a perfluorinated self-assembled monolayer surface

artículo científico publicado en 2007

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

artículo científico publicado en 2018

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

artículo científico publicado en 2016

New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling

scientific article published on 23 August 2021

On the conformational memory in the photodissociation of formic acid.

artículo científico publicado en 2005

On the gas phase fragmentation of protonated uracil: a statistical perspective

artículo científico publicado en 2016

Photodissociation of acryloyl chloride at 193 nm: interpretation of the product energy distributions, and new elimination pathways

artículo científico publicado en 2016

Quasi-Classical Trajectory Dynamics Study of the Cl(2P) + C2H6 → HCl(v,j) + C2H5 Reaction. Comparison with Experiment.

artículo científico publicado en 2018

Quasiclassical Trajectory Study of the Collision-Induced Dissociation Dynamics of Ar + CH3SH+Using an Ab Initio Interpolated Potential Energy Surface†

artículo científico publicado en 2006

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

Quasiclassical trajectory study of the collision-induced dissociation of CH[sub 3]SH[sup +]+Ar

article

Recent applications of boxed molecular dynamics: a simple multiscale technique for atomistic simulations.

artículo científico publicado en 2014

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

Representing and selecting vibrational angular momentum states for quasiclassical trajectory chemical dynamics simulations.

artículo científico publicado en 2007

Rovibrational distributions of HF in the photodissociation of vinyl fluoride at 193 nm: a direct MP2 quasiclassical trajectory study.

artículo científico publicado en 2004

Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces.

scientific article published on April 2017

Trajectory Dynamics Study of Collision-Induced Dissociation of the Ar+CH4Reaction at Hyperthermal Conditions: Vibrational Excitation and Isotope Substitution

article

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

artículo científico publicado en 2005

l-Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations

scientific article published on 18 April 2019

tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics

scientific article published on 01 September 2018

Lista de obras de Emilio Martinez-Nunez

A Trajectory-Based Method to Explore Reaction Mechanisms

Ab initio and RRKM study of the HCN/HNC elimination channels from vinyl cyanide

Acceleration of Classical Mechanics by Phase Space Constraints

An automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis.

An automated method to find transition states using chemical dynamics simulations

An automated transition state search using classical trajectories initialized at multiple minima

ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation Calculations

Classical, quantum and statistical simulations of vibrationally excited HOSO(2): IVR, dissociation, and implications for OH + SO(2) kinetics at high pressures

Collision-induced dissociation mechanisms of [Li(uracil)]+.

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 of CO2 scattering off a perfluorinated self-assembled monolayer. Influence of the incident collision energy, mass effects, and use of different surface models

Effect of the Metal Ion on the Enantioselectivity and Linkage Isomerization of Thiosemicarbazone Helicates.

Femtochemistry under scrutiny: Clocking state-resolved channels in the photodissociation of CH3I in the A-band

HCN elimination from vinyl cyanide: product energy partitioning, the role of hydrogen-deuterium exchange reactions and a new pathway.

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

Inelastic scattering dynamics of Ar from a perfluorinated self-assembled monolayer surface

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

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

New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling

On the conformational memory in the photodissociation of formic acid.

On the gas phase fragmentation of protonated uracil: a statistical perspective

Photodissociation of acryloyl chloride at 193 nm: interpretation of the product energy distributions, and new elimination pathways

Quasi-Classical Trajectory Dynamics Study of the Cl(2P) + C2H6 → HCl(v,j) + C2H5 Reaction. Comparison with Experiment.

Quasiclassical 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 Surface

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

Quasiclassical trajectory study of the collision-induced dissociation of CH[sub 3]SH[sup +]+Ar

Recent applications of boxed molecular dynamics: a simple multiscale technique for atomistic simulations.

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

Representing and selecting vibrational angular momentum states for quasiclassical trajectory chemical dynamics simulations.

Rovibrational distributions of HF in the photodissociation of vinyl fluoride at 193 nm: a direct MP2 quasiclassical trajectory study.

Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces.

Trajectory Dynamics Study of Collision-Induced Dissociation of the Ar+CH4Reaction at Hyperthermal Conditions: Vibrational Excitation and Isotope Substitution

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

l-Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations

tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics