List of works - Daniel Roca-Sanjuán

A Combined Experimental and Theoretical Approach to the Photogeneration of 5,6-Dihydropyrimidin-5-yl Radicals in Nonaqueous Media

scientific article

A Series of Ultra-Efficient Blue Borane Fluorophores

scientific article published on 09 November 2020

A surface hopping algorithm for nonadiabatic minimum energy path calculations

scientific article published on 6 January 2015

A theoretical analysis of the intrinsic light-harvesting properties of xanthopterin

A theoretical analysis of the structure and properties of B26H30 isomers. Consequences to the laser and semiconductor doping capabilities of large borane clusters

scientific article published on 05 June 2019

A two-scale approach to electron correlation in multiconfigurational perturbation theory

scientific article published on 01 August 2014

Ab initio determination of the electron affinities of DNA and RNA nucleobases.

scientific article

Ab initio determination of the ionization potentials of DNA and RNA nucleobases

scientific article published on 01 August 2006

Ab initio determination of the ionization potentials of water clusters (H2O)n (n = 2-6).

scientific article published in June 2012

Ab initio quantum-chemical computations of the absorption cross sections of HgX2 and HgXY (X, Y = Cl, Br, and I): molecules of interest in the Earth's atmosphere

scientific article published on 01 December 2018

Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth's atmosphere.

scientific article published on December 2016

Accurate Calculation of Excited-State Absorption for Small-to-Medium-Sized Conjugated Oligomers: Multiconfigurational Treatment vs Quadratic Response TD-DFT

scientific article published in 2022

Are the bio- and chemiluminescence states of the firefly oxyluciferin the same as the fluorescence state?

scientific article

Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2.

scientific article

Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics.

scientific article published on 28 January 2016

Can the Closed-Shell DFT Methods Describe the Thermolysis of 1,2-Dioxetanone?

scientific article published on 24 September 2012

Can the Hexagonal Ice-like Model Render the Spectroscopic Fingerprints of Structured Water? Feedback from Quantum-Chemical Computations

Chapter 2. Recent method developments and applications in computational photochemistry, chemiluminescene and bioluminescence

Chemi- and Bioluminescence of Cyclic Peroxides.

scientific article published in March 2018

Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study

scientific article published on 11 November 2011

Chemiluminescence of Coelenterazine and Fluorescence of Coelenteramide: A Systematic Theoretical Study

scientific article published on 23 July 2012

Comment on “Density functional theory study of 1,2-dioxetanone decomposition in condensed phase”

scientific article published on 13 June 2012

Communication: Electronic UV-Vis transient spectra of the ∙OH reaction products of uracil, thymine, cytosine, and 5,6-dihydrouracil by using the complete active space self-consistent field second-order perturbation (CASPT2//CASSCF) theory

scientific article published on 01 August 2013

Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy electrons (0-3 eV).

scientific article published in December 2015

Computational Photochemistry and Photophysics: the state of the art

Computational determination of the dominant triplet population mechanism in photoexcited benzophenone

scientific article published on 23 October 2014

DNA nucleobase properties and photoreactivity: Modeling environmental effects

Determination of the electron-detachment energies of 2'-deoxyguanosine 5'-monophosphate anion: influence of the conformation.

scientific article published in February 2009

Determination of the lowest-energy oxidation site in nucleotides: 2'-deoxythymidine 5'-monophosphate anion

scientific article published on 01 June 2006

Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: intrinsic photostability of DNA

scientific article published on 18 September 2018

Effect of Iodination on the Photophysics of the Laser Borane anti-B18H22: Generation of Efficient Photosensitizers of Oxygen

scientific article published on 17 July 2019

Essential on the Photophysics and Photochemistry of the Indole Chromophore by Using a Totally Unconstrained Theoretical Approach

scientific article published on 21 November 2011

Excitation of nucleobases from a computational perspective I: reaction paths

scientific article published on January 2015

Excited-state non-radiative decay in stilbenoid compounds: an ab initio quantum-chemistry study on size and substituent effects

scientific article published on 01 October 2019

Experimental and Theoretical Study on the Cycloreversion of a Nucleobase-Derived Azetidine by Photoinduced Electron Transfer

scientific article published on 11 September 2018

Gas-Phase Photolysis of Hg(I) Radical Species: A New Atmospheric Mercury Reduction Process

scientific article published on 23 May 2019

Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization.

scientific article

Induced Night Vision by Singlet-Oxygen-Mediated Activation of Rhodopsin

scientific article published on 06 November 2019

Ketorolac beats ketoprofen: lower photodecarboxylation, photohemolysis and phototoxicity

Mechanism of excited state deactivation of indan-1-ylidene and fluoren-9-ylidene malononitriles

scientific article

Mechanism of the OH Radical Addition to Adenine from Quantum-Chemistry Determinations of Reaction Paths and Spectroscopic Tracking of the Intermediates

scientific article published on 13 December 2016

Molecular Basis of the Chemiluminescence Mechanism of Luminol

scientific article published on 15 March 2019

Molecular basis of DNA photodimerization: intrinsic production of cyclobutane cytosine dimers.

scientific article published on 16 July 2008

Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry

scientific article published on 21 November 2011

Multiconfigurational Quantum Chemistry Determinations of Absorption Cross Sections (σ) in the Gas Phase and Molar Extinction Coefficients (ε) in Aqueous Solution and Air–Water Interface

scientific article published on 11 May 2021

Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate.

scientific article published on 26 April 2016

On the N1-H and N3-H Bond Dissociation in Uracil by Low Energy Electrons: A CASSCF/CASPT2 Study

scientific article published on 26 July 2012

On the chemiluminescence emission of luminol: protic and aprotic solvents and encapsulation to improve the properties in aqueous solution

scientific article published on 27 November 2020

On the deactivation mechanisms of adenine-thymine base pair

scientific article published on 26 March 2012

On the hexagonal ice-like model of structured water: Theoretical analysis of the low-lying excited states

On the photophysics and photochemistry of the water dimer

scientific article published in December 2012

Peptide Metal-Organic Frameworks for Enantioselective Separation of Chiral Drugs

scientific article

Photochemical and thermochemical pathways to S2 and polysulfur formation in the atmosphere of Venus

scientific article published in 2022

Photochromic System among Boron Hydrides: The Hawthorne Rearrangement

scientific article published on 03 October 2019

Photodissociation Mechanisms of Major Mercury(II) Species in the Atmospheric Chemical Cycle of Mercury

scientific article published on 12 December 2019

Photoinduced Formation Mechanism of the Thymine–Thymine (6–4) Adduct ⬇️

scientific article published on February 11, 2013

Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition

scientific article published in Nature Communications

Proton/Hydrogen Transfer Mechanisms in the Guanine-Cytosine Base Pair: Photostability and Tautomerism

scientific article published on 2 November 2012

Reconstruction of Nuclear Ensemble Approach Electronic Spectra Using Probabilistic Machine Learning

scientific article published on 28 April 2022

Regiochemical memory in the adiabatic photolysis of thymine-derived oxetanes. A combined ultrafast spectroscopic and CASSCF/CASPT2 computational study

scientific article published on 01 September 2020

Regioselectivity of the OH Radical Addition to Uracil in Nucleic Acids. A Theoretical Approach Based on QM/MM Simulations.

scientific article published on 13 September 2017

Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level.

scientific article

Revisiting the Nonadiabatic Process in 1,2-Dioxetane

scientific article published on 22 November 2013

Solid State Luminescence Enhancement in π-Conjugated Materials: Unraveling the Mechanism beyond the Framework of AIE/AIEE

scientific article published on 6 October 2017

Substitution of the laser borane anti-B18H22 with pyridine: a structural and photophysical study of some unusually structured macropolyhedral boron hydrides

scientific article published on 15 January 2018

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

scientific article published in 2023

The chemistry of bioluminescence: an analysis of chemical functionalities.

scientific article published on 13 October 2011

Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane

scientific article published in July 2015

Theoretical study of the hydroxyl radical addition to uracil and photochemistry of the formed U6OH• adduct.

scientific article published on 10 March 2014

Thermochromic Fluorescence from B18H20(NC5H5)2: An Inorganic-Organic Composite Luminescent Compound with an Unusual Molecular Geometry

Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo

scientific article published on 24 September 2009

Toward an understanding of the hydrogenation reaction of MO2 gas-phase clusters (M = Ti, Zr, and Hf).

scientific article published on 18 June 2013

Toward the understanding of DNA fluorescence: the singlet excimer of cytosine

scientific article published on 01 December 2006

List of works by Daniel Roca-Sanjuán

A Combined Experimental and Theoretical Approach to the Photogeneration of 5,6-Dihydropyrimidin-5-yl Radicals in Nonaqueous Media

A Series of Ultra-Efficient Blue Borane Fluorophores

A surface hopping algorithm for nonadiabatic minimum energy path calculations

A theoretical analysis of the intrinsic light-harvesting properties of xanthopterin

A theoretical analysis of the structure and properties of B26H30 isomers. Consequences to the laser and semiconductor doping capabilities of large borane clusters

A two-scale approach to electron correlation in multiconfigurational perturbation theory

Ab initio determination of the electron affinities of DNA and RNA nucleobases.

Ab initio determination of the ionization potentials of DNA and RNA nucleobases

Ab initio determination of the ionization potentials of water clusters (H2O)n (n = 2-6).

Ab initio quantum-chemical computations of the absorption cross sections of HgX2 and HgXY (X, Y = Cl, Br, and I): molecules of interest in the Earth's atmosphere

Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth's atmosphere.

Accurate Calculation of Excited-State Absorption for Small-to-Medium-Sized Conjugated Oligomers: Multiconfigurational Treatment vs Quadratic Response TD-DFT

Are the bio- and chemiluminescence states of the firefly oxyluciferin the same as the fluorescence state?

Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2.

Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics.

Can the Closed-Shell DFT Methods Describe the Thermolysis of 1,2-Dioxetanone?

Can the Hexagonal Ice-like Model Render the Spectroscopic Fingerprints of Structured Water? Feedback from Quantum-Chemical Computations

Chapter 2. Recent method developments and applications in computational photochemistry, chemiluminescene and bioluminescence

Chemi- and Bioluminescence of Cyclic Peroxides.

Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study

Chemiluminescence of Coelenterazine and Fluorescence of Coelenteramide: A Systematic Theoretical Study

Comment on “Density functional theory study of 1,2-dioxetanone decomposition in condensed phase”

Communication: Electronic UV-Vis transient spectra of the ∙OH reaction products of uracil, thymine, cytosine, and 5,6-dihydrouracil by using the complete active space self-consistent field second-order perturbation (CASPT2//CASSCF) theory

Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy electrons (0-3 eV).

Computational Photochemistry and Photophysics: the state of the art

Computational determination of the dominant triplet population mechanism in photoexcited benzophenone

DNA nucleobase properties and photoreactivity: Modeling environmental effects

Determination of the electron-detachment energies of 2'-deoxyguanosine 5'-monophosphate anion: influence of the conformation.

Determination of the lowest-energy oxidation site in nucleotides: 2'-deoxythymidine 5'-monophosphate anion

Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: intrinsic photostability of DNA

Effect of Iodination on the Photophysics of the Laser Borane anti-B18H22: Generation of Efficient Photosensitizers of Oxygen

Essential on the Photophysics and Photochemistry of the Indole Chromophore by Using a Totally Unconstrained Theoretical Approach

Excitation of nucleobases from a computational perspective I: reaction paths

Excited-state non-radiative decay in stilbenoid compounds: an ab initio quantum-chemistry study on size and substituent effects

Experimental and Theoretical Study on the Cycloreversion of a Nucleobase-Derived Azetidine by Photoinduced Electron Transfer

Gas-Phase Photolysis of Hg(I) Radical Species: A New Atmospheric Mercury Reduction Process

Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization.

Induced Night Vision by Singlet-Oxygen-Mediated Activation of Rhodopsin

Ketorolac beats ketoprofen: lower photodecarboxylation, photohemolysis and phototoxicity

Mechanism of excited state deactivation of indan-1-ylidene and fluoren-9-ylidene malononitriles

Mechanism of the OH Radical Addition to Adenine from Quantum-Chemistry Determinations of Reaction Paths and Spectroscopic Tracking of the Intermediates

Molecular Basis of the Chemiluminescence Mechanism of Luminol

Molecular basis of DNA photodimerization: intrinsic production of cyclobutane cytosine dimers.

Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry

Multiconfigurational Quantum Chemistry Determinations of Absorption Cross Sections (σ) in the Gas Phase and Molar Extinction Coefficients (ε) in Aqueous Solution and Air–Water Interface

Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate.

On the N1-H and N3-H Bond Dissociation in Uracil by Low Energy Electrons: A CASSCF/CASPT2 Study

On the chemiluminescence emission of luminol: protic and aprotic solvents and encapsulation to improve the properties in aqueous solution

On the deactivation mechanisms of adenine-thymine base pair

On the hexagonal ice-like model of structured water: Theoretical analysis of the low-lying excited states

On the photophysics and photochemistry of the water dimer

Peptide Metal-Organic Frameworks for Enantioselective Separation of Chiral Drugs

Photochemical and thermochemical pathways to S2 and polysulfur formation in the atmosphere of Venus

Photochromic System among Boron Hydrides: The Hawthorne Rearrangement

Photodissociation Mechanisms of Major Mercury(II) Species in the Atmospheric Chemical Cycle of Mercury

Photoinduced Formation Mechanism of the Thymine–Thymine (6–4) Adduct ⬇️

Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition

Proton/Hydrogen Transfer Mechanisms in the Guanine-Cytosine Base Pair: Photostability and Tautomerism

Reconstruction of Nuclear Ensemble Approach Electronic Spectra Using Probabilistic Machine Learning

Regiochemical memory in the adiabatic photolysis of thymine-derived oxetanes. A combined ultrafast spectroscopic and CASSCF/CASPT2 computational study

Regioselectivity of the OH Radical Addition to Uracil in Nucleic Acids. A Theoretical Approach Based on QM/MM Simulations.

Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level.

Revisiting the Nonadiabatic Process in 1,2-Dioxetane

Solid State Luminescence Enhancement in π-Conjugated Materials: Unraveling the Mechanism beyond the Framework of AIE/AIEE

Substitution of the laser borane anti-B18H22 with pyridine: a structural and photophysical study of some unusually structured macropolyhedral boron hydrides

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

The chemistry of bioluminescence: an analysis of chemical functionalities.

Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane

Theoretical study of the hydroxyl radical addition to uracil and photochemistry of the formed U6OH• adduct.

Thermochromic Fluorescence from B18H20(NC5H5)2: An Inorganic-Organic Composite Luminescent Compound with an Unusual Molecular Geometry

Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo

Toward an understanding of the hydrogenation reaction of MO2 gas-phase clusters (M = Ti, Zr, and Hf).

Toward the understanding of DNA fluorescence: the singlet excimer of cytosine

Towards the understanding at the molecular level of the structured-water absorption and fluorescence spectra: a fingerprint of π-stacked water