Lista de obras - Adolfo Bastida - Dominio Público Uruguay

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

artículo científico publicado en 2008

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

artículo científico publicado en 2011

A modified Ehrenfest method that achieves Boltzmann quantum state populations

artículo científico publicado en 2006

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

artículo científico publicado en 2016

A spectroscopic potential energy surface for FCN

artículo científico publicado en 2012

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

artículo científico publicado en 2010

A theoretical study of the vibrational spectrum of the CS2 molecule

artículo científico publicado en 2002

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

artículo científico publicado en 1994

An analytical perturbation treatment of the rotating Morse oscillator

artículo científico publicado en 2008

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

artículo científico publicado en 2012

Application of trajectory surface hopping to vibrational predissociation

artículo científico publicado en 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

artículo científico publicado en 2003

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

artículo científico publicado en 1999

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

artículo científico publicado en 2016

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

artículo científico publicado en 2013

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

artículo científico publicado en 1993

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

artículo científico publicado en 2009

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

artículo científico publicado en 1999

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

artículo científico publicado en 2009

Electron impact ionization of small argon clusters

artículo científico publicado en 1996

Energetic Self-Folding Mechanism in α-Helices

artículo científico publicado en 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)]

artículo científico publicado en 2001

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

artículo científico publicado en 1994

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

artículo científico publicado en 2000

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

artículo científico publicado en 2020

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

artículo científico publicado en 2008

Generalized hyperspherical coordinates for molecular vibrations

artículo científico publicado en 1993

Global potential energy surfaces for the CO2 and CS2 molecules

artículo científico publicado en 1999

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

artículo científico publicado en 2016

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

artículo científico publicado en 2016

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

artículo científico publicado en 2012

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

artículo científico publicado en 1999

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

artículo científico publicado en 2009

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

artículo científico publicado en 2014

Hyperspherical Kinematic Vibrational Coordinates for Linear Triatomic Molecules

artículo científico publicado en 1995

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

artículo científico publicado en 2011

Improved analytic potential models for bent AB2 molecules

artículo científico publicado en 1989

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

artículo científico publicado en 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

artículo científico publicado en 2010

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

artículo científico publicado en 2018

Intraresidual Correlated Motions in Peptide Chains

artículo científico publicado en 2019

Mixed quantum classical steps: a DVR hopping method

artículo científico publicado en 2000

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

artículo científico publicado en 1996

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

artículo científico publicado en 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.

artículo científico publicado en 2010

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

artículo científico publicado en 2012

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

artículo científico publicado en 2020

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

artículo científico publicado en 2008

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

artículo científico publicado en 2005

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

artículo científico publicado en 2001

Optimal generalized internal vibrational coordinates for symmetrical linear triatomic molecules

artículo científico publicado en 1998

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

artículo científico publicado en 2007

Optimization of vibrational coordinates

artículo científico publicado en 1997

Perturbative virtualSCF CItreatment for energy levels of coupled oscillator systems

artículo científico publicado en 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

artículo científico publicado en 2017

Quantum treatment of Hénon–Heiles systems using oblique coordinates

artículo científico publicado en 2016

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

artículo científico publicado en 2016

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

artículo científico publicado en 2014

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

artículo científico publicado en 2020

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

artículo científico publicado en 1991

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

artículo científico publicado en 2015

Simulation of the Ar3+ absorption spectrum using Molecular Dynamics

artículo científico publicado en 1996

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

artículo científico publicado en 2001

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

artículo científico publicado en 2004

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

artículo científico publicado en 2007

The Rotating Morse–Pekeris Oscillator Revisited

artículo científico publicado en 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

artículo científico publicado en 2014

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

artículo científico publicado en 2003

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

artículo científico publicado en 2012

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

artículo científico publicado en 2000

Two‐center matrix elements for Kratzer oscillators

artículo científico publicado en 1990

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

artículo científico publicado en 2017

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

artículo científico publicado en 1992

Using the Screened Coulomb Potential To Illustrate the Variational Method

artículo científico publicado en 2012

Variational Calculations of Rovibrational Energies for CO2

artículo científico publicado en 2001

Variational calculation of vibrational energies of triatomic molecules usingSCFoptimized modes

artículo científico publicado en 1991

Vibrational Bound States of the He2Ne+Cation†

artículo científico publicado en 2009

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

artículo científico publicado en 2014

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

artículo científico publicado en 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

artículo científico publicado en 1992

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

artículo científico publicado en 1998

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

artículo científico publicado en 1992

Lista de obras de Adolfo Bastida

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

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

A modified Ehrenfest method that achieves Boltzmann quantum state populations

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

A spectroscopic potential energy surface for FCN

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

A theoretical study of the vibrational spectrum of the CS2 molecule

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

An analytical perturbation treatment of the rotating Morse oscillator

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

Application of trajectory surface hopping to vibrational predissociation

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

Collective probabilities algorithm for surface hopping calculations

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

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

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

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

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

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

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

Electron impact ionization of small argon clusters

Energetic Self-Folding Mechanism in α-Helices

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

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

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

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

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

Generalized hyperspherical coordinates for molecular vibrations

Global potential energy surfaces for the CO2 and CS2 molecules

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

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

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

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

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

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

Hyperspherical Kinematic Vibrational Coordinates for Linear Triatomic Molecules

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

Improved analytic potential models for bent AB2 molecules

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

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

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

Intraresidual Correlated Motions in Peptide Chains

Mixed quantum classical steps: a DVR hopping method

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

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

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.

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

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

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

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

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

Optimal generalized internal vibrational coordinates for symmetrical linear triatomic molecules

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

Optimization of vibrational coordinates

Perturbative virtualSCF CItreatment for energy levels of coupled oscillator systems

Photoinduced Dynamics with Constrained Vibrational Motion: FrozeNM Algorithm

Quantum solution of coupled harmonic oscillator systems beyond normal coordinates

Quantum treatment of Hénon–Heiles systems using oblique coordinates

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

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

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

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

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

Simulation of the Ar3+ absorption spectrum using Molecular Dynamics

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

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

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

The Rotating Morse–Pekeris Oscillator Revisited

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

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

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

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

Two‐center matrix elements for Kratzer oscillators

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

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

Using the Screened Coulomb Potential To Illustrate the Variational Method

Variational Calculations of Rovibrational Energies for CO2

Variational calculation of vibrational energies of triatomic molecules usingSCFoptimized modes

Vibrational Bound States of the He2Ne+Cation†