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List of works by Saulo A Vázquez

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

Absolute configuration of secondary alcohols by 1H NMR: in situ complexation of alpha-methoxyphenylacetic acid esters with barium(II).

scientific article

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

scientific article published on 7 March 2017

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

scientific article published on 17 April 2013

Direct and Indirect Hydrogen Abstraction in Cl + Alkene Reactions

scientific article published on 23 June 2014

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

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

Interaction and dimerization energies in methyl-blocked alpha,gamma-peptide nanotube segments.

scientific article published in April 2010

Intermolecular potential for binding of protonated peptide ions with perfluorinated hydrocarbon surfaces

scientific article published on 07 May 2014

Molecular dynamics simulations for designing biomimetic pores based on internally functionalized self-assembling α,γ-peptide nanotubes.

scientific article published on 7 October 2015

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

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

scientific article published on 01 February 2016

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

Role of barium(II) in the determination of the absolute configuration of chiral amines by 1H NMR spectroscopy.

scientific article published in February 2006

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

The relative position of π-π interacting rings notably changes the nature of the substituent effect

scientific article published on 22 May 2020

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

Vibrational Energy Relaxation of Deuterium Fluoride in <i>d</i>-Dichloromethane: Insights from Different Potentials

scientific article published on 08 February 2021

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