List of works - Javier Cerezo

A computational study of the vibrationally-resolved electronic circular dichroism spectra of single-chain transoid and cisoid oligothiophenes in chiral conformations

scientific article published on 01 August 2018

Absorption and Emission Spectral Shapes of a Prototype Dye in Water by Combining Classical/Dynamical and Quantum/Static Approaches

scientific article published on 10 March 2015

Accounting for Vibronic Features through a Mixed Quantum-Classical Scheme: Structure, Dynamics, and Absorption Spectra of a Perylene Diimide Dye in Solution

scientific article published on 30 October 2020

Adiabatic-Molecular Dynamics Generalized Vertical Hessian Approach: A Mixed Quantum Classical Method To Compute Electronic Spectra of Flexible Molecules in the Condensed Phase

scientific article published on 08 January 2020

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

scientific article published on 19 March 2012

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

article

Comparative studies on the inhibitory activities of selected benzoic acid derivatives against secretory phospholipase A2, a key enzyme involved in the inflammatory pathway

article

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

scientific article published in May 2013

Counterion-Mediated Crossing of the Cyanine Limit in Crystals and Fluid Solution: Bond Length Alternation and Spectral Broadening Unveiled by Quantum Chemistry

scientific article published on 30 January 2020

Disentangling vibronic and solvent broadening effects in the absorption spectra of coumarin derivatives for dye sensitized solar cells

scientific article

Energetic Self-Folding Mechanism in α-Helices

scientific article published on 23 September 2019

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

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

scientific article published on 9 October 2013

How DNA is damaged by external electric fields: selective mutation vs. random degradation

article

Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation.

scientific article published on 7 March 2013

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

Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The ππ/nπ Decay of Thymine in Water as a Test Case

scientific article published on 5 December 2017

Modeling Solvent Broadening on the Vibronic Spectra of a Series of Coumarin Dyes. From Implicit to Explicit Solvent Models.

scientific article published on 24 November 2015

Molecular vibration as a novel explanatory mechanism for the expression of animal colouration

Nonadiabatic Vibrational Resonance Raman Spectra from Quantum Dynamics Propagations with LVC Models. Application to Thymine

scientific article published in 2022

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

scientific article published on 06 December 2020

Optical Properties of Diarylethenes with TD-DFT: 0–0 Energies, Fluorescence, Stokes Shifts, and Vibronic Shapes

Quantum-Classical Calculation of Vibronic Spectra along a Reaction Path: The Case of the ECD of Easily Interconvertible Conformers with Opposite Chiral Responses

article

Revisiting Vertical Models To Simulate the Line Shape of Electronic Spectra Adopting Cartesian and Internal Coordinates

scientific article published on 14 September 2016

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

scientific article published in November 2014

Short- and Long-Range Solvation Effects on the Transient UV-Vis Absorption Spectra of a Ru(II)-Polypyridine Complex Disentangled by Nonequilibrium Molecular Dynamics

scientific article published on 16 May 2019

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

The shape of the electronic circular dichroism spectrum of (2,6-dimethylphenyl)(phenyl)methanol: interplay between conformational equilibria and vibronic effects.

scientific article published on 29 November 2017

Theoretical insights on the antioxidant activity of edaravone free radical scavengers derivatives

Theoretical investigation of the broad one-photon absorption line-shape of a flexible symmetric carbazole derivative

scientific article published on 01 August 2016

Toward a general mixed quantum/classical method for the calculation of the vibronic ECD of a flexible dye molecule with different stable conformers: Revisiting the case of 2,2,2-trifluoro-anthrylethanol

scientific article published on 16 April 2018

Vibrationally resolved electronic spectra including vibrational pre-excitation: Theory and application to VIPER spectroscopy

scientific article published in October 2017

List of works by Javier Cerezo

A computational study of the vibrationally-resolved electronic circular dichroism spectra of single-chain transoid and cisoid oligothiophenes in chiral conformations

Absorption and Emission Spectral Shapes of a Prototype Dye in Water by Combining Classical/Dynamical and Quantum/Static Approaches

Accounting for Vibronic Features through a Mixed Quantum-Classical Scheme: Structure, Dynamics, and Absorption Spectra of a Perylene Diimide Dye in Solution

Adiabatic-Molecular Dynamics Generalized Vertical Hessian Approach: A Mixed Quantum Classical Method To Compute Electronic Spectra of Flexible Molecules in the Condensed Phase

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

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

Comparative studies on the inhibitory activities of selected benzoic acid derivatives against secretory phospholipase A2, a key enzyme involved in the inflammatory pathway

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

Counterion-Mediated Crossing of the Cyanine Limit in Crystals and Fluid Solution: Bond Length Alternation and Spectral Broadening Unveiled by Quantum Chemistry

Disentangling vibronic and solvent broadening effects in the absorption spectra of coumarin derivatives for dye sensitized solar cells

Energetic Self-Folding Mechanism in α-Helices

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

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

How DNA is damaged by external electric fields: selective mutation vs. random degradation

Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation.

Intraresidual Correlated Motions in Peptide Chains

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

Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The ππ*/nπ* Decay of Thymine in Water as a Test Case

Modeling Solvent Broadening on the Vibronic Spectra of a Series of Coumarin Dyes. From Implicit to Explicit Solvent Models.

Molecular vibration as a novel explanatory mechanism for the expression of animal colouration

Nonadiabatic Vibrational Resonance Raman Spectra from Quantum Dynamics Propagations with LVC Models. Application to Thymine

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

Optical Properties of Diarylethenes with TD-DFT: 0–0 Energies, Fluorescence, Stokes Shifts, and Vibronic Shapes

Quantum-Classical Calculation of Vibronic Spectra along a Reaction Path: The Case of the ECD of Easily Interconvertible Conformers with Opposite Chiral Responses

Revisiting Vertical Models To Simulate the Line Shape of Electronic Spectra Adopting Cartesian and Internal Coordinates

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

Short- and Long-Range Solvation Effects on the Transient UV-Vis Absorption Spectra of a Ru(II)-Polypyridine Complex Disentangled by Nonequilibrium Molecular Dynamics

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.

The shape of the electronic circular dichroism spectrum of (2,6-dimethylphenyl)(phenyl)methanol: interplay between conformational equilibria and vibronic effects.

Theoretical insights on the antioxidant activity of edaravone free radical scavengers derivatives

Theoretical investigation of the broad one-photon absorption line-shape of a flexible symmetric carbazole derivative

Toward a general mixed quantum/classical method for the calculation of the vibronic ECD of a flexible dye molecule with different stable conformers: Revisiting the case of 2,2,2-trifluoro-anthrylethanol

Vibrationally resolved electronic spectra including vibrational pre-excitation: Theory and application to VIPER spectroscopy

Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The ππ/nπ Decay of Thymine in Water as a Test Case