A. Bastida

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 .

Vibrational energy relaxation of the amide I mode of N-methylacetamide in D₂O studied through Born-Oppenheimer molecular dynamics.

G. Monard, A. Bastida, M. Ruiz‐López, 2014, The journal of physical chemistry. B.

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

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

Importance of Polarization and Charge Transfer Effects to Model the Infrared Spectra of Peptides in Solution.

G. Monard, A. Bastida, M. Ruiz‐López, 2011, Journal of chemical theory and computation.

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.

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.

Formation of self-assembled supramolecular polymers by anti-electrostatic anion-anion and halogen bonding interactions.

A. Bastida, D. Bautista, Antonio Caballero, 2020, Chemical communications.

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.

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 .

Vibrational self-consistent-field approximation for triatomic molecules using hyperspherical modes with application to H2O

A. Bastida, A. Requena, José Zúlñiga, 1992 .

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

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

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.

Simulation of the photodissociation of Ar3+

A. Bastida, Florent Xavier Gardéa, 1997 .

Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme.

G. Monard, A. Bastida, M. Ruiz‐López, 2015, The journal of physical chemistry. B.

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.

Quantum treatment of Hénon–Heiles systems using oblique coordinates

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

Electron impact ionization of small argon clusters

F. Gadéa, A. Bastida, N. Halberstadt, 1996 .

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 .

Simulation of the Ar3+ absorption spectrum using Molecular Dynamics

F. Gadéa, A. Bastida, 1996 .

Selective fluorescence sensing of H2PO4- by the anion induced formation of self-assembled supramolecular polymers.

A. Bastida, Antonio Caballero, Fabiola Zapata, 2020, Organic & biomolecular chemistry.

Interlocked Supramolecular Polymers Created by Combination of Halogen- and Hydrogen-Bonding Interactions through Anion-Template Self-Assembly.

P. Molina, A. Bastida, D. Bautista, 2018, Journal of the American Chemical Society.

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 .

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.

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 .

Quantum solution of coupled harmonic oscillator systems beyond normal coordinates

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

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 .

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.

Vibrational Funnels for Energy Transfer in Organic Chromophores.

S. Fernandez-Alberti, A. Bastida, S. Tretiak, 2023, The journal of physical chemistry letters.

Photoinduced Dynamics with Constrained Vibrational Motion: FrozeNM Algorithm.

S. Fernandez-Alberti, A. Bastida, S. Tretiak, 2020, Journal of chemical theory and computation.

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.

Modeling the production and fragmentation of Ar+3 after threshold photon impact ionization of Ar3

F. Gadéa, A. Bastida, N. Halberstadt, 1996 .

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..

Vibrational energy redistribution during donor-acceptor electronic energy transfer: criteria to identify subsets of active normal modes.

S. Fernandez-Alberti, A. Bastida, B. Miguel, 2020, Physical chemistry chemical physics : PCCP.

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

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

NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations.

Richard A. Messerly, S. Mukamel, S. Sharifzadeh, 2023, Journal of chemical theory and computation.

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 .