Ingeniería Química y Ambiental
Departamento
![Foto de Adolfo](/img/nophoto.png)
Adolfo
Bastida Pascual
Publicaciones en las que colabora con Adolfo Bastida Pascual (33)
2023
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Description of conformational ensembles of disordered proteins by residue-local probabilities
Physical Chemistry Chemical Physics, Vol. 25, Núm. 15, pp. 10512-10524
2020
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On the Role of Entropy in the Stabilization of α-Helices
Journal of Chemical Information and Modeling, Vol. 60, Núm. 12, pp. 6523-6531
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Vibrational energy redistribution during donor-acceptor electronic energy transfer: Criteria to identify subsets of active normal modes
Physical Chemistry Chemical Physics, Vol. 22, Núm. 33, pp. 18454-18466
2016
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Conformational Changes of Trialanine in Water Induced by Vibrational Relaxation of the Amide i Mode
Journal of Physical Chemistry B, Vol. 120, Núm. 2, pp. 348-357
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Relaxation pathways of the OD stretch fundamental of HOD in liquid H2O
Journal of Chemical Physics, Vol. 145, Núm. 24
2015
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Vibraional relaxation of peptides in aqueous solution
Recent advances within the field of materials science in Spain (Servicio de Publicaciones), pp. 314
2014
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Theoretical study of the temperature dependence of the vibrational relaxation of the H2O bend fundamental in liquid water and the subsequent distortion of the hydrogen bond network
Journal of Physical Chemistry B, Vol. 118, Núm. 31, pp. 9427-9437
2012
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Molecular dynamics with quantum transitions study of the vibrational relaxation of the HOD bend fundamental in liquid D 2O
Journal of Chemical Physics, Vol. 136, Núm. 23
2010
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A theoretical study of the reaction of β-carotene with the nitrogen dioxide radical in solution
Journal of Physical Chemistry B, Vol. 114, Núm. 12, pp. 4366-4372
2009
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Density functional theory study of the stability and vibrational spectra of the β-carotene isomers
Journal of Physical Chemistry A, Vol. 113, Núm. 36, pp. 9899-9907
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Efficient parabolic evaluation of coupling terms in hybrid quantum/classical simulations
Chemical Physics, Vol. 358, Núm. 1-2, pp. 57-60
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Hybrid quantum/classical simulation of the vibrational relaxation of the bend fundamental in liquid water
Journal of Chemical Physics, Vol. 131, Núm. 20
2008
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A density functional theory study of the structure and vibrational spectra of β-carotene, capsanthin, and capsorubin
Journal of Physical Chemistry A, Vol. 112, Núm. 21, pp. 4815-4825
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Full quantum vibrational simulation of the relaxation of the cyanide ion in water using the Ehrenfest method with quantum corrections
Journal of Chemical Physics, Vol. 129, Núm. 15
2007
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The Ehrenfest method with quantum corrections to simulate the relaxation of molecules in solution: Equilibrium and dynamics
Journal of Chemical Physics, Vol. 126, Núm. 1
2006
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A modified Ehrenfest method that achieves Boltzmann quantum state populations
Chemical Physics Letters, Vol. 417, Núm. 1-3, pp. 53-57
2004
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Surface hopping simulation of the vibrational relaxation of I2 in liquid xenon using the collective probabilities algorithm
Journal of Chemical Physics, Vol. 121, Núm. 21, pp. 10611-10622
2002
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Molecular dynamics simulation of the I2(X)···Ar isomers population in a free-jet expansion: Thermodynamics versus kinetic control
Journal of Chemical Physics, Vol. 116, Núm. 5, pp. 1944-1953
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Size evolution of the vibrational predissociation process in Br2···Nen clusters: Simulation and kinetic study
Faraday Discussions, Vol. 118, Núm. 1, pp. 257-268