Publications (28)

2022

  1. Spin-orbit transitions in the N + (P J A 3) + H 2 → NH+(X 2Π,4ς-) + H(2S) reaction, using adiabatic and mixed quantum-adiabatic statistical approaches

    Journal of Chemical Physics, Vol. 157, Núm. 8

2021

  1. DpgC-Catalyzed Peroxidation of 3,5-Dihydroxyphenylacetyl-CoA (DPA-CoA): Insights into the Spin-Forbidden Transition and Charge Transfer Mechanisms**

    Chemistry - A European Journal, Vol. 27, Núm. 5, pp. 1700-1712

2019

  1. Collisional quantum dynamics for MgH- (1Σ+) with he as a buffer gas: Ionic state-changing reactions in cold traps

    Frontiers in Chemistry, Vol. 7, Núm. FEB

2018

  1. A Ring Polymer Molecular Dynamics Approach to Study the Transition between Statistical and Direct Mechanisms in the H2 + H3+ → H3+ + H2 Reaction

    Journal of Physical Chemistry Letters, Vol. 9, Núm. 9, pp. 2133-2137

2017

  1. A Quantum Mechanical Study of the k - J and k ′- J ′ Vector Correlations for the H + LiH → Li + H2 Reaction

    Journal of Physical Chemistry A, Vol. 121, Núm. 8, pp. 1535-1543

  2. Investigating the electronic properties and structural features of MgH and of MgH- anions

    Physical Review A, Vol. 96, Núm. 4

2014

  1. OH+in astrophysical media: State-to-state formation rates, einstein coefficients and inelastic collision rates with He

    Astrophysical Journal, Vol. 794, Núm. 1

  2. State-to-state quantum wave packet dynamics of the LiH + H reaction on two AB initio potential energy surfaces

    Astrophysical Journal, Vol. 784, Núm. 1

2012

  1. Dynamically biased statistical model for the ortho/para conversion in the H 2+H 3 + → H 3 + + H 2 reaction

    Journal of Chemical Physics, Vol. 137, Núm. 9

  2. Quantum dynamical study of low-energy photoelectron bands of 2-phenylethyl-N,N-dimethylamine

    Journal of Chemical Sciences, Vol. 124, Núm. 1, pp. 247-253

  3. Vibronic coupling and quenching of excitonic energy splittings in H-bonded molecular dimers

    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY

  4. Wave packet calculations on nonadiabatic effects for the O( 3P)HF( 1Σ) reaction under hyperthermal conditions

    Journal of Chemical Physics, Vol. 137, Núm. 11

2011

  1. Multistate vibronic dynamics and multiple conical intersections

    Conical Intersections: Theory, Computation and Experiment (World Scientific Publishing Co.), pp. 249-300

2010

  1. Ab initio study of the VUV-induced multistate photodynamics of formaldehyde

    Journal of Physical Chemistry A, Vol. 114, Núm. 43, pp. 11436-11449

  2. Nonadiabatic state-to-state reactive collisions among open shell reactants with conical intersections: The OH(2II) + F(2P) example

    Journal of Physical Chemistry A, Vol. 114, Núm. 36, pp. 9733-9742

2009

  1. Differential cross sections and product rotational polarization in A + BC reactions using wave packet methods: H+ +D2 and Li + HF examples

    Journal of Physical Chemistry A, Vol. 113, Núm. 52, pp. 14488-14501

2008

  1. Ab initio study of the Renner-Teller effect in the over(X, ∼) 2Π electronic state of the OHF- anion

    Chemical Physics, Vol. 346, Núm. 1-3, pp. 81-88

  2. Modeling the global potential energy surface of the N + N2 reaction from ab initio data

    Physical Chemistry Chemical Physics, Vol. 10, Núm. 18, pp. 2552-2558

2007

  1. Quantum and quasiclassical state-selected O(1D) + HF reaction dynamics and kinetics on a new MRCI ground singlet potential energy surface

    Chemical Physics Letters, Vol. 435, Núm. 4-6, pp. 188-193

  2. Transition state spectroscopy of open shell systems: Angle-resolved photodetachment spectra for the adiabatic singlet states of OHF

    Journal of Photochemistry and Photobiology A: Chemistry, Vol. 190, Núm. 2-3, pp. 145-160