CIENCIA Y TECNOLOGÍA QUÍMICAS
Escuela de doctorado
Instituto de Física Fundamental
Madrid, EspañaPublicaciones en colaboración con investigadores/as de Instituto de Física Fundamental (27)
2024
-
Dynamical effects on the O(3P) + D2 reaction and its impact on the Λ-doublet population
Physical Chemistry Chemical Physics, Vol. 26, Núm. 8, pp. 6752-6762
2022
-
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
-
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
-
Multi- and single-reference methods for the analysis of multi-state peroxidation of enolates
Journal of Chemical Physics, Vol. 154, Núm. 14
-
Quantum study of reaction O (3P) + H2(v,j) → OH + H: OH formation in strongly UV-irradiated gas
Astronomy and Astrophysics, Vol. 648
2018
-
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
2016
-
Product lambda-doublet ratios as an imprint of chemical reaction mechanism
Nature Communications, Vol. 7
2015
-
Accurate Time-Dependent Wave Packet Calculations for the O+ + H2 → OH+ + H Ion-Molecule Reaction
Journal of Physical Chemistry A, Vol. 119, Núm. 50, pp. 11951-11962
2014
-
OH+in astrophysical media: State-to-state formation rates, einstein coefficients and inelastic collision rates with He
Astrophysical Journal, Vol. 794, Núm. 1
-
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
-
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
-
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
-
Energy dependent dynamics of the O(1D) + HCl reaction: A quantum, quasiclassical and statistical study
Physical Chemistry Chemical Physics, Vol. 13, Núm. 18, pp. 8502-8514
-
Quantum stereodynamics of Li + HF reactive collisions: The role of reactants polarization on the differential cross section
Physical Chemistry Chemical Physics, Vol. 13, Núm. 30, pp. 13656-13669
2010
-
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
-
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
-
Effects of the rotational excitation of D2 and of the potential energy surface on the H+ + D2 →hD+ D+ reaction
Journal of Chemical Physics, Vol. 131, Núm. 4
-
The dynamics of the O(1D) + HCl →OH + Cl reaction at a 0.26 eV Collision energy: a comparison between theory and experiment
Journal of Physical Chemistry A, Vol. 113, Núm. 52, pp. 14237-14250
2008
-
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
-
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