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List of works by Emilio Martinez-Nunez

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

scientific article published on 01 July 2006

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

scientific article published on 7 March 2017

An automated method to find transition states using chemical dynamics simulations

scientific article published on 21 November 2014

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

scientific article published on 01 June 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

scientific article published on 11 December 2008

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

scientific article published on 17 April 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.

scientific article published on 16 February 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.

scientific article published on March 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

scientific article published on 07 November 2007

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

scientific article published on 21 May 2018

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

scientific article published on August 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.

scientific article published in March 2005

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

scientific article published on 01 June 2016

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

scientific article published on 01 February 2016

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

scientific article published on 28 February 2018

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

scientific article published in February 2006

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

scientific article published in September 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.

scientific article published on August 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

scientific article published on 2 March 2018

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

scientific article published on 8 September 2007

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

scientific article published in September 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.

scientific article published in June 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

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