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Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures.Si-bearing molecules toward IRC+10216: ALMA unveils the molecular envelope of CWLeoMolecular dynamics simulations and instantaneous normal-mode analysis of the vibrational relaxation of the C-H stretching modes of N-methylacetamide-d in liquid deuterated water.A theoretical study of the reaction of beta-carotene with the nitrogen dioxide radical in solution.Intermolecular proton transfer in microhydrated guanine-cytosine base pairs: a new mechanism for spontaneous mutation in DNA.Density functional theory study of the stability and vibrational spectra of the beta-carotene isomers.Antioxidant properties of β-carotene isomers and their role in photosystems: insights from Ab initio simulations.Conformational changes of β-carotene and zeaxanthin immersed in a model membrane through atomistic molecular dynamics simulations.Labelling Herceptin with a novel oxaliplatin derivative: a computational approach towards the selective drug delivery.Structure and spectroscopic properties of nickel benzazolate complexes with hydrotris(pyrazolyl)borate ligand.Instantaneous normal mode analysis of the vibrational relaxation of the amide I mode of alanine dipeptide in water.Assessing the Importance of Proton Transfer Reactions in DNAAtomistic Molecular Dynamics Simulations of the Interactions of Oleic and 2-Hydroxyoleic Acids with Phosphatidylcholine BilayersCombined effect of stacking and solvation on the spontaneous mutation in DNATheoretical 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 NetworkHybrid Quantum/Classical Simulations of the Vibrational Relaxation of the Amide I Mode of N-Methylacetamide in D2O SolutionHybrid quantum/classical simulation of the vibrational relaxation of the bend fundamental in liquid waterVibrational Bound States of the He2Ne+Cation†Full quantum vibrational simulation of the relaxation of the cyanide ion in water using the Ehrenfest method with quantum correctionsThe Ehrenfest method with quantum corrections to simulate the relaxation of molecules in solution: Equilibrium and dynamicsOn the use of optimal internal vibrational coordinates for symmetrical bent triatomic moleculesVariational Calculations of Rovibrational Energies for CO2Experimental and theoretical study of the photofragmentation process: Ar3++hν→Ar2++ArErratum: Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite TemperaturesAnalytical expressions for vibrational matrix elements of Morse oscillators
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description
forsker
@nb
researcher
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հետազոտող
@hy
name
J. Zuniga
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J. Zuniga
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Jose Zuniga
@en
Jose Zuniga
@es
Jose Zuniga
@nb
type
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J. Zuniga
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J. Zuniga
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Jose Zuniga
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Jose Zuniga
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Jose Zuniga
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J. Zuniga
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J. Zuniga
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J. Zuniga
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Jose Zuniga
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Jose Zuniga
@es
Jose Zuniga
@nb
P106
P1153
7101797740
P31
P496
0000-0003-4733-2611