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Bastida, Adolfo, Soler, Miguel Angel, Zúñiga, José, Requena, Alberto, Miguel, Beatriz (2009) Efficient parabolic evaluation of coupling terms in hybrid quantum/classical simulations. Chemical Physics, 358. 57-60 doi:10.1016/j.chemphys.2008.12.024

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Reference TypeJournal (article/letter/editorial)
TitleEfficient parabolic evaluation of coupling terms in hybrid quantum/classical simulations
JournalChemical Physics
AuthorsBastida, AdolfoAuthor
Soler, Miguel AngelAuthor
Zúñiga, JoséAuthor
Requena, AlbertoAuthor
Miguel, BeatrizAuthor
Year2009 (March)Volume358
PublisherElsevier BV
DOIdoi:10.1016/j.chemphys.2008.12.024Search in ResearchGate
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Mindat Ref. ID5961956Long-form Identifiermindat:1:5:5961956:3
GUID0
Full ReferenceBastida, Adolfo, Soler, Miguel Angel, Zúñiga, José, Requena, Alberto, Miguel, Beatriz (2009) Efficient parabolic evaluation of coupling terms in hybrid quantum/classical simulations. Chemical Physics, 358. 57-60 doi:10.1016/j.chemphys.2008.12.024
Plain TextBastida, Adolfo, Soler, Miguel Angel, Zúñiga, José, Requena, Alberto, Miguel, Beatriz (2009) Efficient parabolic evaluation of coupling terms in hybrid quantum/classical simulations. Chemical Physics, 358. 57-60 doi:10.1016/j.chemphys.2008.12.024
In(n.d.) Chemical Physics Vol. 358. Elsevier BV

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Bastida, Adolfo, Zúñiga, José, Requena, Alberto, Miguel, Beatriz (2009) Hybrid quantum/classical simulation of the vibrational relaxation of the bend fundamental in liquid water. The Journal of Chemical Physics, 131 (20). 204505pp. doi:10.1063/1.3266834
Bastida, Adolfo, Cruz, Carlos, Zúñiga, José, Requena, Alberto, Miguel, Beatriz (2006) A modified Ehrenfest method that achieves Boltzmann quantum state populations. Chemical Physics Letters, 417. 53-57 doi:10.1016/j.cplett.2005.10.008
Soler, Miguel Angel, Bastida, Adolfo, Farag, Marwa H., Zúñiga, José, Requena, Alberto (2011) A method for analyzing the vibrational energy flow in biomolecules in solution. The Journal of Chemical Physics, 135 (20). 204106pp. doi:10.1063/1.3663707
Bastida, Adolfo, Zúñiga, José, Requena, Alberto, Miguel, Beatriz, Candela, María Emilia, Soler, Miguel Angel (2016) Conformational Changes of Trialanine in Water Induced by Vibrational Relaxation of the Amide I Mode. The Journal of Physical Chemistry B, 120 (2). 348-357 doi:10.1021/acs.jpcb.5b09753
Bastida, Adolfo, Soler, Miguel A., Zúñiga, José, Requena, Alberto, Kalstein, Adrián, Fernández-Alberti, Sebastián (2012) Hybrid Quantum/Classical Simulations of the Vibrational Relaxation of the Amide I Mode ofN-Methylacetamide in D2O Solution. The Journal of Physical Chemistry B, 116 (9). 2969-2980 doi:10.1021/jp210727u
Miguel, Beatriz, Zúñiga, José, Requena, Alberto, Bastida, Adolfo (2016) Relaxation pathways of the OD stretch fundamental of HOD in liquid H2O. The Journal of Chemical Physics, 145 (24). 244502pp. doi:10.1063/1.4972128
Soler, Miguel A., Zúñiga, José, Requena, Alberto, Bastida, Adolfo (2017) Understanding the connection between conformational changes of peptides and equilibrium thermal fluctuations. Physical Chemistry Chemical Physics, 19 (5). 3459-3463 doi:10.1039/c6cp06776j
Bastida, Adolfo, Zúñiga, José, Requena, Alberto, Miguel, Beatriz, Cerezo, Javier (2020) On the Role of Entropy in the Stabilization of α-Helices. Journal of Chemical Information and Modeling, 60 (12) 6523-6531 doi:10.1021/acs.jcim.0c01177
Bastida, Adolfo, Zúñiga, José, Requena, Alberto, Miguel, Beatriz (2012) Molecular dynamics with quantum transitions study of the vibrational relaxation of the HOD bend fundamental in liquid D2O. The Journal of Chemical Physics, 136 (23). 234507pp. doi:10.1063/1.4729251
Bastida, Adolfo, Zúñiga, José, Requena, Alberto, Miguel, Beatriz (2008) Full quantum vibrational simulation of the relaxation of the cyanide ion in water using the Ehrenfest method with quantum corrections. The Journal of Chemical Physics, 129 (15). 154501pp. doi:10.1063/1.2992617
Bastida, Adolfo, Cruz, Carlos, Zúñiga, José, Requena, Alberto, Miguel, Beatriz (2007) The Ehrenfest method with quantum corrections to simulate the relaxation of molecules in solution: Equilibrium and dynamics. The Journal of Chemical Physics, 126 (1). 14503pp. doi:10.1063/1.2404676
 
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