J. Zúñiga

发表

Conformational Changes of Trialanine in Water Induced by Vibrational Relaxation of the Amide I Mode.

Miguel A. Soler, Miguel A Soler, A. Bastida, 2016, The journal of physical chemistry. B.

A modified Ehrenfest method that achieves Boltzmann quantum state populations

A. Bastida, J. Zúñiga, A. Requena, 2006 .

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

J. Contreras-Garcı́a, J. Zúñiga, A. Requena, 2014, Journal of Molecular Modeling.

Vibrational predissociation of the I2⋯Ne2 cluster: A molecular dynamics with quantum transitions study

A. Bastida, J. Zúñiga, A. Requena, 1998 .

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

A. Bastida, J. Zúñiga, A. Requena, 2013, The Journal of chemical physics.

HIGH-RESOLUTION ROTATIONAL SPECTRUM, DUNHAM COEFFICIENTS, AND POTENTIAL ENERGY FUNCTION OF NaCl

J. Cernicharo, M. Agúndez, A. Bastida, 2016, The Astrophysical journal.

Si-BEARING MOLECULES TOWARD IRC+10216: ALMA UNVEILS THE MOLECULAR ENVELOPE OF CWLeo

J. Cernicharo, N. Marcelino, M. Agúndez, 2015, The astrophysical journal. Letters.

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

J. Zúñiga, A. Requena, D. Jacquemin, 2009, The journal of physical chemistry. A.

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

A. Bastida, J. Zúñiga, A. Requena, 2008, The Journal of chemical physics.

Collective probabilities algorithm for surface hopping calculations

A. Bastida, J. Zúñiga, A. Requena, 2003 .

Theoretical vibrational terms and rotational constants for the 15N substituted isotopologues of N2O calculated using normal hyperspherical coordinates

A. Bastida, J. Zúñiga, A. Requena, 2012 .

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

A. Bastida, J. Zúñiga, A. Requena, 2012, The journal of physical chemistry. A.

Optimal generalized internal vibrational coordinates and potential energy surface for the ground electronic state of SO2

A. Bastida, J. Zúñiga, A. Requena, 2001 .

Size evolution of the vibrational predissociation process in Br2...Nen clusters: simulation and kinetic study.

A. Bastida, J. Zúñiga, A. Requena, 2001, Faraday discussions.

INTRAMOLECULAR VIBRATIONAL REDISTRIBUTION AND FRAGMENTATION DYNAMICS OF I2...NEN (N=2-6) CLUSTERS

A. Bastida, J. Zúñiga, A. Requena, 1999 .

Hybrid quantum/classical simulation and kinetic study of the vibrational predissociation of Cl2⋯Nen (n=2, 3)

A. Bastida, J. Zúñiga, A. Requena, 1999 .

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

A. Bastida, J. Zúñiga, A. Requena, 2005, The Journal of chemical physics.

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.

A. Bastida, J. Zúñiga, A. Requena, 2014, The journal of physical chemistry. B.

Molecular dynamics with quantum transitions study of the vibrational relaxation of the HOD bend fundamental in liquid D2O.

A. Bastida, J. Zúñiga, A. Requena, 2012, The Journal of chemical physics.

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

J. Zúñiga, A. Requena, Javier Cerezo, 2013, Journal of chemical theory and computation.

Use of rotated Jacobi coordinates to calculate vibrational levels of hydrogen cyanide

A. Bastida, J. Zúñiga, A. Requena, 1992 .

Curvilinear Jacobi and Radau normal coordinates for linear triatomic molecules. Application to CO2

A. Bastida, J. Zúñiga, A. Requena, 1993 .

Time evolution of reactants, intermediates, and products in the vibrational predissociation of Br2⋯Ne: A theoretical study

A. Bastida, J. Zúñiga, A. Requena, 2000 .

Perturbative virtual SCF CI treatment for energy levels of coupled oscillator systems

A. Bastida, J. Zúñiga, A. Requena, 1989 .

Perturbative multi-step adiabatic treatment for energy levels of multidimensional coupled systems

J. Zúñiga, A. Requena, A. Hidalgo, 1988 .

SCF calculations of excited vibrational energy levels for normal modes

J. Zúñiga, A. Requena, A. Hidalgo, 1988 .

Surface hopping simulation of the vibrational relaxation of I2 in liquid xenon using the collective probabilities algorithm.

A. Bastida, J. Zúñiga, A. Requena, 2004, The Journal of chemical physics.

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

A. Bastida, J. Zúñiga, A. Requena, 2010, The journal of physical chemistry. B.

A rotating spiral structure in the innermost regions around IRC+10216

J. Cernicharo, N. Marcelino, M. Agúndez, 2016, The Astrophysical journal.

Ab Initio Partition Functions and Thermodynamic Quantities for the Molecular Hydrogen Isotopologues

A. Bastida, J. Zúñiga, A. Requena, 2021, The journal of physical chemistry. A.

Investigations of transformed mass‐scaled Jacobi coordinates for vibrations of polyatomic molecules with application to H2O

J. Bowman, A. Wierzbicki, J. Zúñiga, 1989 .

Quantum treatment of Hénon–Heiles systems using oblique coordinates

A. Bastida, J. Zúñiga, A. Requena, 2017 .

A density functional theory study of the structure and vibrational spectra of beta-carotene, capsanthin, and capsorubin.

A. Bastida, J. Zúñiga, A. Requena, 2008, The journal of physical chemistry. A.

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

F. Gadéa, A. Bastida, J. Zúñiga, 2000 .

Structure, Spectra, and DFT Simulation of Nickel Benzazolate Complexes with Tris(2-aminoethyl)amine Ligand.

J. Zúñiga, A. Requena, Javier Cerezo, 2017, Inorganic chemistry.

Application of parallel blind docking with BINDSURF for the study of platinum derived compounds as anticancer drugs

José M. Cecilia, Baldomero Imbernon, Horacio Emilio Pérez Sánchez, 2014, IWBBIO.

Tuning the Optical Properties of Novel Antitumoral Drugs Based on Cyclometalated Ir(III) Complexes.

J. Zúñiga, A. Requena, J. P. Cerón-Carrasco, 2019, The journal of physical chemistry. A.

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

J. Zúñiga, A. Requena, Javier Cerezo, 2014, Inorganic chemistry.

Rovibrational energy levels and expectation values for perturbed Kratzer oscillators

L. M. Fuentes, J. Zúñiga, A. Requena, 1986 .

Hypervirial treatment of centrifugal distortion of 2Π energy levels

J. Zúñiga, A. Requena, F. D. Valle, 1986 .

Hypervirial calculation of perturbed—Morse-oscillator potentials for diatomic molecules

J. Zúñiga, A. Requena, A. L. Piñeiro, 1985 .

Perturbed morse oscillator in diatomic molecules: an hypervirial treatment

J. Zúñiga, A. Requena, A. L. Piñeiro, 1985 .

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

J. Zúñiga, A. Requena, D. Jacquemin, 2011, Physical chemistry chemical physics : PCCP.

Assessing the importance of proton transfer reactions in DNA.

J. Zúñiga, A. Requena, D. Jacquemin, 2014, Accounts of chemical research.

Relaxation pathways of the OD stretch fundamental of HOD in liquid H2O.

A. Bastida, J. Zúñiga, A. Requena, 2016, The Journal of chemical physics.

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

A. Bastida, J. Zúñiga, A. Requena, 2009, The Journal of chemical physics.

A theoretical study of the vibrational spectrum of the CS2 molecule

A. Bastida, J. Zúñiga, A. Requena, 2002 .

A vibrational Hamiltonian model for triatomic molecules based on the Kratzer and Poschl Teller potentials

A. Bastida, J. Zúñiga, A. Requena, 1994 .

A theoretical study of the HgAr2(3P1←1S0) vibronic spectrum

Nadine Halberstadt, Alberto Requena, José Zúñiga, 1993 .

Rovibrational energies, partition functions and equilibrium fractionation of the CO2 isotopologues

A. Bastida, J. Zúñiga, A. Requena, 2014 .

GLOBAL POTENTIAL ENERGY SURFACES FOR THE CO2 AND CS2 MOLECULES

A. Bastida, J. Zúñiga, A. Requena, 1999 .

Efficient parabolic evaluation of coupling terms in hybrid quantum/classical simulations

Miguel A. Soler, Miguel A Soler, A. Bastida, 2009 .

Molecular dynamics simulation of the I2(X)⋯Ar isomers population in a free-jet expansion: Thermodynamics versus kinetic control

A. Bastida, J. Zúñiga, A. Requena, 2002 .

Improved analytic potential models for bent AB2 molecules

A. Bastida, J. Zúñiga, A. Requena, 1989 .

Determination of highly excited rovibrational states for N2O using generalized internal coordinates

A. Bastida, J. Zúñiga, A. Requena, 1999 .

Variational calculations of vibrational states of N2O using hyperspherical normal coordinates

A. Bastida, J. Zúñiga, A. Requena, 1996 .

Mutagenic effects induced by the attack of NO2 radical to the guanine-cytosine base pair

J. Zúñiga, A. Requena, D. Jacquemin, 2015, Front. Chem..

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

Alberto Requena, Javier Cerezo, José Zúñiga, 2013, Physical chemistry chemical physics : PCCP.

DFT Simulation of Structural and Optical Properties of 9-Aminoacridine Half-Sandwich Ru(II), Rh(III), and Ir(III) Antitumoral Complexes and Their Interaction with DNA.

J. Zúñiga, A. Requena, J. P. Cerón-Carrasco, 2017, Journal of chemical theory and computation.

Optimal internal coordinates, vibrational spectrum, and effective Hamiltonian for ozone.

A. Bastida, J. Zúñiga, A. Requena, 2007, The Journal of chemical physics.

A spectroscopic potential energy surface for FCN

A. Bastida, J. Zúñiga, A. Requena, 2012 .

Optimization of vibrational coordinates

A. Bastida, J. Zúñiga, A. Requena, 1997 .

Self-consistent-field calculation of vibrational bound states for triatomic molecules using transformed Jacobi coordinates

A. Bastida, J. Zúñiga, A. Requena, 1991 .

Excited vibrational states and potential energy function for OCS determined using generalized internal coordinates

A. Bastida, J. Zúñiga, A. Requena, 2000 .

Optimal generalized internal vibrational coordinates for symmetrical linear triatomic molecules

A. Bastida, J. Zúñiga, A. Requena, 1998 .

HYPERSPHERICAL KINEMATIC VIBRATIONAL COORDINATES FOR LINEAR TRIATOMIC MOLECULES

A. Bastida, J. Zúñiga, A. Requena, 1995 .

Generalized hyperspherical coordinates for molecular vibrations

A. Bastida, J. Zúñiga, A. Requena, 1993 .

Quantum description of linearly coupled harmonic oscillator systems using oblique coordinates

A. Bastida, J. Zúñiga, A. Requena, 2019, Journal of Physics B: Atomic, Molecular and Optical Physics.

Quantum solutions of identical linearly coupled harmonic oscillators using oblique coordinates

A. Bastida, J. Zúñiga, A. Requena, 2019, Journal of Physics B: Atomic, Molecular and Optical Physics.

Theoretical calculations of vibrational frequencies and rotational constants of the N2O isotopomers

A. Bastida, J. Zúñiga, A. Requena, 2003 .

The adiabatic multi-step separation method for vibrational states: application to SO2

J. Zúñiga, A. Requena, J. Frances, 1992 .

Hypervirial SCF treatment for vibrational energy levels of triatomic molecules

J. Zúñiga, A. Requena, A. Hidalgo, 1987 .

Quantum solution of coupled harmonic oscillator systems beyond normal coordinates

A. Bastida, J. Zúñiga, A. Requena, 2017, Journal of Mathematical Chemistry.

Analytical perturbation treatment of vibrational stretch-bend couplings

J. Zúñiga, A. Requena, J. Frances, 1989 .

Perturbative calculation of energy levels for coupled oscillators using the adiabatic approximation

J. Zúñiga, A. Requena, A. Hidalgo, 1987 .

Using the Screened Coulomb Potential to Illustrate the Variational Method.

A. Bastida, J. Zúñiga, A. Requena, 2012 .

Matrix elements for the modified Pöschl—Teller potential

A. Bastida, J. Zúñiga, A. Requena, 1996 .

Competition between electronic and vibrational predissociation in Ar–I2(B): a molecular dynamics with quantum transitions study

A. Bastida, J. Zúñiga, A. Requena, 1999 .

Application of trajectory surface hopping to vibrational predissociation

A. Bastida, J. Zúñiga, A. Requena, 1997 .

Exact vibrational energies of non-rotating H2O and D2O using an accurate ab initio potential

J. Bowman, A. Wierzbicki, J. Zúñiga, 1988 .

Variational HEG calculation of vibration rotation transition moments for diatomic molecules.

J. Zúñiga, A. Requena, A. Hidalgo, 1988 .

Vibrational–rotational levels of diatomic RKR potentials

J. Zúñiga, A. Requena, R. Pena, 1984 .

On the Role of Entropy in the Stabilization of α-Helices

A. Bastida, J. Zúñiga, A. Requena, 2020, J. Chem. Inf. Model..

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

A. Bastida, J. Zúñiga, A. Requena, 2009, The journal of physical chemistry. A.

A method for analyzing the vibrational energy flow in biomolecules in solution.

Miguel A. Soler, A. Bastida, J. Zúñiga, 2011, The Journal of chemical physics.

Atomistic molecular dynamics simulations of the interactions of oleic and 2-hydroxyoleic acids with phosphatidylcholine bilayers.

A. Bastida, J. Zúñiga, A. Requena, 2011, The journal of physical chemistry. B.

Hybrid quantum/classical simulations of the vibrational relaxation of the amide I mode of N-methylacetamide in D2O solution.

Miguel A. Soler, S. Fernandez-Alberti, A. Bastida, 2012, The journal of physical chemistry. B.

Instantaneous normal modes, resonances, and decay channels in the vibrational relaxation of the amide I mode of N-methylacetamide-D in liquid deuterated water.

Miguel A. Soler, S. Fernandez-Alberti, A. Bastida, 2010, The Journal of chemical physics.

Vibrational dynamics of polyatomic molecules in solution: assignment, time evolution and mixing of instantaneous normal modes

Miguel A. Soler, Alberto Requena, Miguel Angel Soler, 2011 .

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

A. Bastida, J. Zúñiga, A. Requena, 2007, The Journal of chemical physics.

Intraresidual Correlated Motions in Peptide Chains

Jose Zuniga, Javier Cerezo, Adolfo Bastida, 2019, J. Chem. Inf. Model..

Intraresidual Correlated Motions in Peptide Chains

A. Bastida, J. Zúñiga, A. Requena, 2019, J. Chem. Inf. Model..

Variational calculation of vibrational energies of triatomic molecules using SCF optimized modes

A. Bastida, J. Zúñiga, A. Requena, 1991 .

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

J. Zúñiga, A. Requena, Javier Cerezo, 2014, Journal of Chemical Theory and Computation.

Energy eigenvalues for Lennard-Jones potentials using the hypervirial perturbative method

J. Zúñiga, A. Requena, A. Hidalgo, 1990 .

Quantum Dynamics of Oblique Vibrational States in the Hénon–Heiles System

A. Bastida, J. Zúñiga, A. Requena, 2023, The journal of physical chemistry. A.

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

A. Bastida, J. Zúñiga, A. Requena, 2009, The Journal of chemical physics.

Atomistic molecular dynamics simulations of the interactions of oleic and 2-hydroxyoleic acids with phosphatidylcholine bilayers.

A. Bastida, J. Zúñiga, A. Requena, 2011, The journal of physical chemistry. B.

Determination of a Potential Energy Surface for CO2 Using Generalized Internal Vibrational Coordinates.

A. Bastida, J. Zúñiga, A. Requena, 1999, Journal of molecular spectroscopy.

Perturbed Morse expansion for triatomic molecules

A. Bastida, J. Zúñiga, A. Requena, 1988 .

DFT Simulation of Structural and Optical Properties of 9-Aminoacridine Half-Sandwich Ru(II), Rh(III), and Ir(III) Antitumoral Complexes and Their Interaction with DNA.

J. Zúñiga, A. Requena, J. P. Cerón-Carrasco, 2017, Journal of chemical theory and computation.