List of works - Jose Zuniga

A theoretical study of the reaction of beta-carotene with the nitrogen dioxide radical in solution.

scientific article published in April 2010

Analytical expressions for vibrational matrix elements of Morse oscillators

article

Antioxidant properties of β-carotene isomers and their role in photosystems: insights from Ab initio simulations.

scientific article published on 19 March 2012

Assessing the Importance of Proton Transfer Reactions in DNA

scientific article published on 21 May 2014

Atomistic Molecular Dynamics Simulations of the Interactions of Oleic and 2-Hydroxyoleic Acids with Phosphatidylcholine Bilayers

article

Combined effect of stacking and solvation on the spontaneous mutation in DNA

article

Conformational changes of β-carotene and zeaxanthin immersed in a model membrane through atomistic molecular dynamics simulations.

scientific article published in May 2013

Density functional theory study of the stability and vibrational spectra of the beta-carotene isomers.

scientific article published in September 2009

Erratum: Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures

scientific article published on 23 July 2014

Experimental and theoretical study of the photofragmentation process: Ar3++hν→Ar2++Ar

scientific article published on 8 August 2000

Full quantum vibrational simulation of the relaxation of the cyanide ion in water using the Ehrenfest method with quantum corrections

scientific article published on 21 October 2008

Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures

scientific article published on 9 October 2013

Hybrid Quantum/Classical Simulations of the Vibrational Relaxation of the Amide I Mode of N-Methylacetamide in D2O Solution

scientific article published on 23 February 2012

Hybrid quantum/classical simulation of the vibrational relaxation of the bend fundamental in liquid water

scientific article published on 28 November 2009

Instantaneous normal mode analysis of the vibrational relaxation of the amide I mode of alanine dipeptide in water.

scientific article published in May 2013

Intermolecular proton transfer in microhydrated guanine-cytosine base pairs: a new mechanism for spontaneous mutation in DNA.

scientific article published in October 2009

Labelling Herceptin with a novel oxaliplatin derivative: a computational approach towards the selective drug delivery.

scientific article published on 23 August 2014

Molecular 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.

scientific article published on November 2010

On the use of optimal internal vibrational coordinates for symmetrical bent triatomic molecules

scientific article published on 8 June 2005

Si-bearing molecules toward IRC+10216: ALMA unveils the molecular envelope of CWLeo ⬇️

scientific article published on June 2015

Structure and spectroscopic properties of nickel benzazolate complexes with hydrotris(pyrazolyl)borate ligand

scientific article published on 21 May 2014

The Ehrenfest method with quantum corrections to simulate the relaxation of molecules in solution: Equilibrium and dynamics

scientific article published on 7 January 2007

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

scientific article published on 29 July 2014

Variational Calculations of Rovibrational Energies for CO2

scientific article published in January 2001

Vibrational Bound States of the He2Ne+Cation†

scientific article published on 31 December 2009

List of works by Jose Zuniga

A theoretical study of the reaction of beta-carotene with the nitrogen dioxide radical in solution.

Analytical expressions for vibrational matrix elements of Morse oscillators

Antioxidant properties of β-carotene isomers and their role in photosystems: insights from Ab initio simulations.

Assessing the Importance of Proton Transfer Reactions in DNA

Atomistic Molecular Dynamics Simulations of the Interactions of Oleic and 2-Hydroxyoleic Acids with Phosphatidylcholine Bilayers

Combined effect of stacking and solvation on the spontaneous mutation in DNA

Conformational changes of β-carotene and zeaxanthin immersed in a model membrane through atomistic molecular dynamics simulations.

Density functional theory study of the stability and vibrational spectra of the beta-carotene isomers.

Erratum: Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures

Experimental and theoretical study of the photofragmentation process: Ar3++hν→Ar2++Ar

Full quantum vibrational simulation of the relaxation of the cyanide ion in water using the Ehrenfest method with quantum corrections

Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures

Hybrid Quantum/Classical Simulations of the Vibrational Relaxation of the Amide I Mode of N-Methylacetamide in D2O Solution

Hybrid quantum/classical simulation of the vibrational relaxation of the bend fundamental in liquid water

Instantaneous normal mode analysis of the vibrational relaxation of the amide I mode of alanine dipeptide in water.

Intermolecular proton transfer in microhydrated guanine-cytosine base pairs: a new mechanism for spontaneous mutation in DNA.

Labelling Herceptin with a novel oxaliplatin derivative: a computational approach towards the selective drug delivery.

Molecular 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.

On the use of optimal internal vibrational coordinates for symmetrical bent triatomic molecules

Si-bearing molecules toward IRC+10216: ALMA unveils the molecular envelope of CWLeo ⬇️

Structure and spectroscopic properties of nickel benzazolate complexes with hydrotris(pyrazolyl)borate ligand

The Ehrenfest method with quantum corrections to simulate the relaxation of molecules in solution: Equilibrium and dynamics

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

Variational Calculations of Rovibrational Energies for CO2

Vibrational Bound States of the He2Ne+Cation†