List of works - Alberto Requena

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 new fluorescence turn-on chemosensor for nanomolar detection of Al3+ constructed from a pyridine–pyrazole system

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

Aerosol Lidar Intercomparison in the Framework of SPALINET—The Spanish Lidar Network: Methodology and Results

article

An analytical perturbation treatment of the rotating Morse oscillator

scientific article published on 6 May 2008

Analytical expressions for vibrational matrix elements of Morse oscillators

article

Antibodies as Carrier Molecules: Encapsulating Anti-Inflammatory Drugs inside Herceptine

scientific article published on 29 January 2018

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

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

Collective probabilities algorithm for surface hopping calculations

scientific article published in October 2003

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

article

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

Could the addition of hp-hMG and GnRH antagonists modulate the response in IVF-ICSI cycles?

scientific article published in March 2010

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

scientific article published in September 1993

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.

scientific article published on 22 June 2017

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

Double proton transfer mechanism in the adenine–uracil base pair and spontaneous mutation in RNA duplex

Effects of hydration on the proton transfer mechanism in the adenine-thymine base pair.

scientific article published in July 2009

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

scientific article published in March 2009

Energetic Self-Folding Mechanism in α-Helices

scientific article published on 23 September 2019

Erratum: Analytical expressions for vibrational matrix elements of Morse oscillators

scientific article published on 01 August 1989

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

Erratum: Matrix elements for rotating Morse oscillators

scientific article published on 01 March 1987

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

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

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

scientific article published on 9 October 2013

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

Hyperspherical Kinematic Vibrational Coordinates for Linear Triatomic Molecules

scientific article published in July 1995

Impact of DFT functionals on the predicted magnesium–DNA interaction: an ONIOM study

scholarly article by José Pedro Cerón-Carrasco et al published March 2012 in Theoretical Chemistry Accounts

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

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

scientific article published in October 2009

Intraresidual Correlated Motions in Peptide Chains

scientific article published on 04 November 2019

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

scientific article published on 23 August 2014

Matrix elements for rotating Morse oscillators

scientific article published on 01 November 1986

Mixed quantum classical steps: a DVR hopping method

scientific article published in 2000

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

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

scientific article

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

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

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

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

scientific article published in 2001

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

scientific article published on 21 May 2014

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

scientific article

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

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 study of the low-lying excited states of -carotene isomers by a multireference configuration interaction method

article published in 2010

Theoretical study of the tautomerism in the one-electron oxidized guanine-cytosine base pair.

scientific article published on October 2010

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

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

scientific article published on 01 October 2019

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

scientific article published on 13 October 2010

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 Alberto Requena

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 new fluorescence turn-on chemosensor for nanomolar detection of Al3+ constructed from a pyridine–pyrazole system

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

Aerosol Lidar Intercomparison in the Framework of SPALINET—The Spanish Lidar Network: Methodology and Results

An analytical perturbation treatment of the rotating Morse oscillator

Analytical expressions for vibrational matrix elements of Morse oscillators

Antibodies as Carrier Molecules: Encapsulating Anti-Inflammatory Drugs inside Herceptine

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

Application of trajectory surface hopping to vibrational predissociation

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

Collective probabilities algorithm for surface hopping calculations

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

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.

Could the addition of hp-hMG and GnRH antagonists modulate the response in IVF-ICSI cycles?

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

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.

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

Double proton transfer mechanism in the adenine–uracil base pair and spontaneous mutation in RNA duplex

Effects of hydration on the proton transfer mechanism in the adenine-thymine base pair.

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

Energetic Self-Folding Mechanism in α-Helices

Erratum: Analytical expressions for vibrational matrix elements of Morse oscillators

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

Erratum: Matrix elements for rotating Morse oscillators

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

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

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

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

Hyperspherical Kinematic Vibrational Coordinates for Linear Triatomic Molecules

Impact of DFT functionals on the predicted magnesium–DNA interaction: an ONIOM study

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

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

Intraresidual Correlated Motions in Peptide Chains

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

Matrix elements for rotating Morse oscillators

Mixed quantum classical steps: a DVR hopping method

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

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

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

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

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 ⬇️

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

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

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

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