Química
Departamento
Miguel
González Pérez
Publicaciones en las que colabora con Miguel González Pérez (45)
2023
2017
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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
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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
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Further theoretical insight into the reaction mechanism of the hepatitis C NS3/NS4A serine protease
Chemical Physics Letters, Vol. 619, pp. 97-102
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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
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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
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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
2013
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QM/MM study of HCV NS3/NS4A protease with its main substrates: from the structure to the kinetics
European Biophysics Journal, Vol. 42, pp. 196-196
2012
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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
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The Dynamics of the O(3P) + CH4 → OH + CH3 Reaction are 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
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The reaction of the hepatitis c virus ns3/ns4a protease with its main subtrate. A qm/mm investigation
11th Greta Pifat Mrzljak International School of Biophysics: Biomolecular Complexes and Assemblies Sep30-Oct9 2012 (Institut Ruđer Bošković, Hrvatsko biofizičko društvo)
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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
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Computational chemistry: a useful tool in the fight against hepatitis C
EUROPEAN INFECTIOUS DISEASE, Vol. 5, Núm. 1, pp. 38-43
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Quasi-classical trajectory-Gaussian binning study of the OH + D2 → HOD(v 1′, v 2′, v 3′) + D Angle-velocity and vibrational distributions at a collision energy of 0.28 eV
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment & General Theory, Vol. 115, Núm. 26, pp. 7413-7417
2010
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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
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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
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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
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Time dependent quantum dynamics study of the Ne+ + H2(v=0-4) -> NeH+ + H proton transfer reaction
Journal of Chemical Physics, Vol. 128, Núm. 19, pp. 1943071-1943078
2007
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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
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Exact quantum dynamics study of the O+ + H2(v=0, j=0)-> OH+ + H ion-molecule reaction and comparison with quasiclassical trajectory calculations
Journal of Chemical Physics, Vol. 124, Núm. 14, pp. 1-9