Publicacións en colaboración con investigadores/as de Universitat de Barcelona (17)

2017

  1. Dynamics of the O + H-2(+) -> OH+ + H, OH + H+ proton and hydrogen atom transfer reactions on the two lowest potential energy surfaces

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 5, pp. 3857-3868

2015

  1. Exploring the stereodynamics and microscopic mechanism of the O(3P) + CH4, CD4 --> OH + CH3, OD + CD3 combustion reactions

    Chemical Physics, Vol. 461, pp. 98-105

  2. Further theoretical insight into the reaction mechanism of the hepatitis C NS3/NS4A serine protease

    Chemical Physics Letters, Vol. 619, pp. 97-102

  3. Theoretical Study of the Free Energy Surface and Kinetics of the Hepatitis C Virus NS3/NS4A Serine Protease Reaction with the NS5A/5B Substrate. Does the Generally Accepted Tetrahedral Intermediate Really Exist?

    ACS catalysis, Vol. 5, Núm. 1, pp. 246-255

2014

  1. Potential energy surfaces and quasiclassical trajectory study of the O + H2 +→ OH++ H, OH + H+proton and hydrogen atom transfer reactions and isotopic variants (D2 +, HD+)

    Physical Chemistry Chemical Physics, Vol. 16, Núm. 43, pp. 23594-23603

  2. Understanding the effect of vibrational excitation in reaction dynamics: The Ne + H2 +(v = 0-17, j = 1) → NeH+ + H, Ne + H+ + H proton transfer and dissociation cross sections

    Physical Chemistry Chemical Physics, Vol. 16, Núm. 14, pp. 6641-6648

2012

  1. Dynamics of the O( 3P) + CH 4 → OH + CH 3 reaction is similar to that of a triatomic reaction

    Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment & General Theory, Vol. 116, Núm. 21, pp. 5026-5029

  2. Theoretical study of the dynamics and kinetics of the O + CS → CO + S chemical laser reaction, where CO shows a very high vibrational excitation

    Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment & General Theory, Vol. 116, Núm. 48, pp. 11783-11795

2011

  1. Computational chemistry: a useful tool in the fight against hepatitis C

    EUROPEAN INFECTIOUS DISEASE, Vol. 5, Núm. 1, pp. 38-43

2010

  1. Quasiclassical dynamics and kinetics of the N+NO -> N2+O, NO+N atmospheric reactions

    Journal of Chemical Physics, Vol. 132, Núm. 14, pp. 1-9

2009

  1. The OH+D2 -> HOD+D angle-velocity distributions: quasi-classical trajectory calculations on the YZCL2 and WSLFH potential energy surfaces and comparison with experiments at ET=0.28 eV.

    Physical Chemistry Chemical Physics, Vol. 11, Núm. 48, pp. 11520-11527

2008

  1. Quantum dynamics study of the K+HF(v=0-2, j=0) -> KF + H reaction and comparison with quassiclassical trajectory results

    Journal of Chemical Physics, Vol. 128, Núm. 14, pp. 144302

2007

  1. Searching for resonances in the reaction CL + CH4 -> HCL + CH3: Quantum versus cuasiclassical dynamics and comparison with experiments

    Journal of Chemical Physics, Vol. 127, Núm. 10, pp. 1-8

2006

  1. Time dependent quantum dynamics study of the O+ + H2(v=0,j=0) -> OH+ + H ion-molecule reaction and isotopic variants (D2, HD).

    Journal of Chemical Physics, Vol. 125, Núm. 16, pp. 1-7

2005

  1. Cross sections of the O+(4S) + H2(X1Sg+) -> OH+(X3S-) + H(2S) ion-molecule reaction and isotopic variants (D2, HD): Quassiclasical trajectory study and comparison with experiments.

    Journal of Chemical Physics, Vol. 123, Núm. 17, pp. 1-7

2004

  1. Ab-initio analytical potential energy surface and quasiclassical trajectory study of the O+(4S) + H2 (X1Sigma+g) --> OH+(X 3Sigma-) + H (2S) reaction

    Journal of Chemical Physics, Vol. 120, Núm. 10, pp. 4705-4714

2001

  1. Nascent OH(2Pi) product state distributions from the reaction of O(1D) with ethylene. A laser induced fluorescence study.

    Chemical Physics Letters, Vol. 346, Núm. 1-2, pp. 69-80