List of works - Adolfo Bastida

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

scientific article published on 8 May 2008

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

scientific article published in November 2011

A modified Ehrenfest method that achieves Boltzmann quantum state populations

scientific article published in January 2006

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

scientific article published in July 2016

A spectroscopic potential energy surface for FCN

scientific article published in July 2012

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

scientific article published in April 2010

A theoretical study of the vibrational spectrum of the CS2 molecule

scientific article published in May 2002

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

scientific article published on 15 September 1994

An analytical perturbation treatment of the rotating Morse oscillator

scientific article published on 6 May 2008

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

scientific article published on 19 March 2012

Application of trajectory surface hopping to vibrational predissociation

scientific article published in December 1997

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

article

Collective probabilities algorithm for surface hopping calculations

scientific article published in October 2003

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

scientific article published in January 1999

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

scientific article published on 8 January 2016

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

scientific article published in May 2013

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

scientific article published in September 1993

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

scientific article published in September 2009

Determination of a Potential Energy Surface for CO2Using Generalized Internal Vibrational Coordinates

scientific article published in May 1999

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

scientific article published in March 2009

Electron impact ionization of small argon clusters

scientific article published in January 1996

Energetic Self-Folding Mechanism in α-Helices

scientific article published on 23 September 2019

Erratum: “Time evolution of reactants, intermediates and products in the vibrational predissociation of Br2⋅⋅⋅Ne: A theoretical study” [J. Chem. Phys. 113, 10130 (2000)]

scientific article published in May 2001

Excited state dynamics in HgAr2: statistical analysis of vibrational state distribution

scientific article published in 1994

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

scientific article published on 8 August 2000

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

scientific article published on 03 June 2020

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

Generalized hyperspherical coordinates for molecular vibrations

scientific article published in June 1993

Global potential energy surfaces for the CO2 and CS2 molecules

scientific article published in November 1999

High-Resolution Rotational Spectrum, Dunham Coefficients, and Potential Energy Function of NaCl. ⬇️

scientific article

Hints of a rotating spiral structure in the innermost regions around IRC +10216.

scientific article published in February 2016

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 and kinetic study of the vibrational predissociation of Cl2⋯Nen (n=2, 3)

scientific article published on 8 September 1999

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

scientific article published on 28 November 2009

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

scientific article published on 3 October 2014

Hyperspherical Kinematic Vibrational Coordinates for Linear Triatomic Molecules

scientific article published in July 1995

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

scientific article published on 29 April 2011

Improved analytic potential models for bent AB2 molecules

scientific article published in July 1989

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

scientific article published in May 2013

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

scientific article published in June 2010

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

scientific article published on 29 January 2018

Intraresidual Correlated Motions in Peptide Chains

scientific article published on 04 November 2019

Mixed quantum classical steps: a DVR hopping method

scientific article published in 2000

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

scientific article published in May 1996

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

scientific article published in February 2002

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

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

scientific article published on 21 June 2012

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

scientific article published on 06 December 2020

On the interaction of a beam of polar molecules with a static and a resonant RF field as a source of molecular interferences

scientific article published on 21 September 2008

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

scientific article published on 8 June 2005

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

scientific article published in July 2001

Optimal generalized internal vibrational coordinates for symmetrical linear triatomic molecules

scientific article published in December 1998

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

scientific article published on 28 June 2007

Optimization of vibrational coordinates

scientific article published in 1997

Perturbative virtualSCF CItreatment for energy levels of coupled oscillator systems

scientific article published in July 1989

Photoinduced Dynamics with Constrained Vibrational Motion: FrozeNM Algorithm

scientific article published on 17 November 2020

Quantum solution of coupled harmonic oscillator systems beyond normal coordinates

scientific article published on 4 July 2017

Quantum treatment of Hénon–Heiles systems using oblique coordinates

scientific article published on 29 December 2016

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

scientific article published on December 2016

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

scientific article published in November 2014

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

scientific article published on 10 March 2020

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

scientific article published in March 1991

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

scientific article published on June 2015

Simulation of the Ar3+ absorption spectrum using Molecular Dynamics

scientific article published in September 1996

Size evolution of the vibrational predissociation process in Br2···Nen clusters: Simulation and kinetic study

scientific article published in 2001

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

scientific article published in December 2004

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

scientific article published on 7 January 2007

The Rotating Morse–Pekeris Oscillator Revisited

scientific article published in December 2008

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

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

scientific article published in January 2003

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

scientific article published in January 2012

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

scientific article published on 8 December 2000

Two‐center matrix elements for Kratzer oscillators

scientific article published in September 1990

Understanding the connection between conformational changes of peptides and equilibrium thermal fluctuations

scientific article published on 18 January 2017

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

scientific article published in November 1992

Using the Screened Coulomb Potential To Illustrate the Variational Method

scientific article published on 13 July 2012

Variational Calculations of Rovibrational Energies for CO2

scientific article published in January 2001

Variational calculation of vibrational energies of triatomic molecules usingSCFoptimized modes

scientific article published in November 1991

Vibrational Bound States of the He2Ne+Cation†

scientific article published on 31 December 2009

Vibrational Energy Relaxation of the Amide I Mode of N-Methylacetamide in D2O Studied through Born–Oppenheimer Molecular Dynamics

scientific article published on 4 June 2014

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

scientific article published on 13 October 2010

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

scientific article published on 10 August 2020

Vibrational levels of water by the self-consistent-field method using Radau coordinates

scientific article published in May 1992

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

scientific article published on 15 October 1998

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

scientific article published on 5 May 1992

List of works by Adolfo Bastida