Publicacións nas que colabora con EMILIO MARTINEZ NUÑEZ (78)

2023

  1. Exploring unimolecular reactions in disilanol and ethanol: Insights and challenges

    Theoretical Chemistry Accounts, Vol. 142, Núm. 12

2021

  1. AutoMeKin2021: An open-source program for automated reaction discovery

    Journal of Computational Chemistry, Vol. 42, Núm. 28, pp. 2036-2048

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

    Journal of Chemical Theory and Computation, Vol. 17, Núm. 9, pp. 5556-5567

2018

  1. A trajectory-based method to explore reaction mechanisms

    Molecules, Vol. 23, Núm. 12

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

    Journal of Physical Chemistry A, Vol. 122, Núm. 21, pp. 4790-4800

2017

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

    Chemical Science, Vol. 8, Núm. 5, pp. 3843-3851

  2. GAFit: A general-purpose, user-friendly program for fitting potential energy surfaces

    Computer Physics Communications, Vol. 217, pp. 89-98

  3. Is Photolytic Production a Viable Source of HCN and HNC in Astrophysical Environments? A Laboratory-based Feasibility Study of Methyl Cyanoformate

    Astrophysical Journal, Vol. 849, Núm. 1

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

    Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 375, Núm. 2092

2016

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

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 6, pp. 5019-5026

2015

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

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 10, pp. 6948-6955

2014

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

    Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Núm. 2021

  2. Unraveling the factors that control soft landing of small silyl ions on fluorinated self-assembled monolayers

    Journal of Physical Chemistry C, Vol. 118, Núm. 19, pp. 10159-10169

2013

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

    Physical Chemistry Chemical Physics, Vol. 15, Núm. 20, pp. 7628-7637

2012

  1. Intermolecular potentials for simulations of collisions of SiNCS + and (CH 3) 2SiNCS + ions with fluorinated self-assembled monolayers

    Chemical Physics, Vol. 399, pp. 193-204

  2. Semiempirical Hamiltonian for simulation of azobenzene photochemistry

    Journal of Physical Chemistry A, Vol. 116, Núm. 1, pp. 98-110

2011

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

    Journal of Physical Chemistry A, Vol. 115, Núm. 6, pp. 979-985

  2. Chemical dynamics study of NO scattering from a perfluorinated self-assembled monolayer

    Journal of Physical Chemistry C, Vol. 115, Núm. 48, pp. 23817-23830

  3. Erratum: 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 (Journal of Physical Chemistry A (2007) 111 (719-725) DOI: 10.1021/jp0665269)

    Journal of Physical Chemistry A

2010

  1. Chemical dynamics simulations of CO2 in the ground and first excited bend states colliding with a perfluorinated self-assembled monolayer

    Journal of Physical Chemistry C, Vol. 114, Núm. 43, pp. 18455-18464