List of works - David Casanova

A continuous symmetry analysis of chemical bonding

scientific article published on 18 April 2011

A push-pull organic dye with a quinoidal thiophene linker: Photophysical properties and solvent effects

scientific article published in October 2016

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

article

Analytical methods for calculating Continuous Symmetry Measures and the Chirality Measure

scientific article published in December 2008

Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach ⬇️

scientific article published on August 28, 2012

Breaking Bonds and Forming Nanographene Diradicals with Pressure

scientific article published on 18 October 2017

Bright fission: singlet fission into a pair of emitting states

scientific article

Calculation of spin-orbit couplings using RASCI spinless one-particle density matrices: Theory and applications

scientific article published on 01 December 2020

Computational Comparison of CPDT to other Conjugated Linkers in Triarylamine-based Organic Dyes

scientific article published on 27 March 2013

Computational Study of Promising Organic Dyes for High-Performance Sensitized Solar Cells

scientific article published on 15 March 2010

Concurrent Symmetries: The Interplay Between Local and Global Molecular Symmetries ⬇️

scientific article published on December 7, 2010

Continuous Symmetry Measures: A New Tool in Quantum Chemistry

scientific article published on 3 April 2017

Continuous symmetry measures of irreducible representations: application to molecular orbitals

scientific article published in 2012

Coupling of Molecular Emitters and Plasmonic Cavities beyond the Point-Dipole Approximation

scientific article published on 9 March 2018

Deciphering the Role of (Anti)Aromaticity in Cofacial Excimers of Linear Acenes

scientific article published in 2022

Distortions in Octahedrally Coordinated d0Transition Metal Oxides: A Continuous Symmetry Measures Approach

scientific article published in July 2006

Distortions of π-coordinated arenes with anionic character

scientific article published on 18 September 2014

Donor-Acceptor Interaction Determines the Mechanism of Photoinduced Electron Injection from Graphene Quantum Dots into TiO2: π-Stacking Supersedes Covalent Bonding.

scientific article published on 26 January 2017

Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples.

scientific article published in January 2009

Dual emission and multi-stimuli-response in iridium(iii) complexes with aggregation-induced enhanced emission: applications for quantitative CO2 detection

scientific article published in 2017

Effect of Aspect Ratio on Multiparticle Auger Recombination in Single-Walled Carbon Nanotubes: Time Domain Atomistic Simulation.

scientific article

Efficient implementation of restricted active space configuration interaction with the hole and particle approximation ⬇️

scientific article published on December 7, 2012

Electronic Structure Study of Singlet Fission in Tetracene Derivatives

scientific article published on 11 December 2013

Electronic Structure and Symmetry in Conjugated π-Electron Systems

scientific article published on 8 December 2011

Electronic structure calculations for the study of D-π-A organic sensitizers: Exploring polythiophene linkers

scientific article published in September 2013

Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers

scientific article published in March 2007

Exact exchange–correlation functional for the infinitely stretched hydrogen molecule

scientific article published on 19 August 2016

Exciton Interactions, Excimer Formation, and [2π+2π] Photodimerization in Nonconjugated Curcuminoid-BF2 Dimers

scientific article published on 06 March 2020

Exploring the Origin of “Aggregation Induced Emission” Activity and “Crystallization Induced Emission” in Organometallic Iridium(III) Cationic Complexes: Influence of Counterions

scientific article published on 16 September 2016

Facile tuning of the aggregation-induced emission wavelength in a common framework of a cyclometalated iridium(iii) complex: micellar encapsulated probe in cellular imaging

scientific article published in 2014

Fluoreno[2,1-a]fluorene: an ortho-naphthoquinodimethane-based system with partial diradical character

scientific article published on 08 November 2019

Fluorenyl Based Macrocyclic Polyradicaloids

scientific article

Fluorescent bicolour sensor for low-background neutrinoless double β decay experiments

scientific article published on 22 June 2020

From cyclic nanorings to single-walled carbon nanotubes: disclosing the evolution of their electronic structure with the help of theoretical methods

scientific article published in 2019

Fully Fused Quinoidal/Aromatic Carbazole Macrocycles with Poly-radical Characters

scientific article published in June 2016

High Yield Ultrafast Intramolecular Singlet Exciton Fission in a Quinoidal Bithiophene

scientific article published in April 2015

Higher Order π-Conjugated Polycyclic Hydrocarbons with Open-Shell Singlet Ground State: Nonazethrene versus Nonacene

scientific article published on 20 July 2016

How much tetraradical character is present in the Si6Ge9cluster?

scientific article published on 4 March 2014

Improvement of the electrochemical and singlet fission properties of anthraquinones by modification of the diradical character

scientific article published on 28 March 2019

Intra- and Intermolecular Singlet Fission in Covalently Linked Dimers

scientific article published on 24 August 2016

Ligand Association/Dissociation Paths and Ill-Defined Coordination Numbers

scientific article published on 22 April 2010

Low-Lying ππ* States of Heteroaromatic Molecules: A Challenge for Excited State Methods

scientific article published on 04 May 2016

Macrocyclic Polyradicaloids with Unusual Super-ring Structure and Global Aromaticity

scientific article published in July 2018

Magnetic properties of cyano-bridged Ln3+-M3+ complexes. Part I: trinuclear complexes (Ln3+ = La, Ce, Pr, Nd, Sm; M3+ = FeLS, Co) with bpy as blocking ligand

scientific article published in October 2005

Magnetism of cyano-bridged Ln3+-M3+ complexes. Part II: one-dimensional complexes (Ln3+ = Eu, Tb, Dy, Ho, Er, Tm; M3+ = Fe or Co) with bpy as blocking ligand

scientific article published in October 2005

Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets

scientific article published on 14 December 2011

Microwave-assisted facile and expeditive syntheses of phosphorescent cyclometallated iridium(III) complexes

scientific article published in April 2013

Mild Open-Shell Character of BODIPY and Its Impact on Singlet and Triplet Excitation Energies

scientific article published on 15 August 2021

Minimal Distortion Pathways in Polyhedral Rearrangements

scientific article published in February 2004

Molecular dipole, dye structure and electron lifetime relationship in efficient dye sensitized solar cells based on donor–π–acceptor organic sensitizers

scientific article published in November 2014

Molecular-Barrier-Enhanced Aromatic Fluorophores in Cocrystals with Unity Quantum Efficiency

scientific article published on 6 January 2018

Molecules and crystals with both icosahedral and cubic symmetry

scientific article published in 2008

New 'aggregation induced emission (AIE)' active cyclometalated iridium(III) based phosphorescent sensors: high sensitivity for mercury(II) ions

scientific article published in November 2014

Optical Properties of 4-Bromobenzaldehyde Derivatives in Chloroform Solution

scientific article published on 19 August 2014

Optical properties of quadrupolar and bi-quadrupolar dyes: intra and inter chromophoric interactions

scientific article published in 2018

Performance of quasi-degenerate scaled opposite spin perturbation corrections to single excitation configuration interaction for excited state structures and excitation energies with application to the Stokes shift of 9-methyl-9,10-dihydro-9-silaphe

scientific article published in October 2009

Photophysics of Molecular Aggregates from Excited State Diabatization

scientific article published on 19 March 2019

Photosensitization mechanism of Cu(ii) porphyrins

scientific article published on 21 July 2017

Plasmonic Resonances in the Al13– Cluster: Quantification and Origin of Exciton Collectivity

scientific article published on 2 June 2016

Polyhedral Interconversion Coupled with Proton Transfer between an Ammonium Cation and the [Co(CO)4]− Ion

scientific article published on 20 February 2006

Polyhedral Structures with an Odd Number of Vertices: Nine-Coordinate Metal Compounds

scientific article published on 28 January 2008

Polyhedral structures with an odd number of vertices: nine-atom clusters and supramolecular architectures

scientific article published in 2008

Pseudo-symmetry Analysis of the d-block Molecular Orbitals in Four-Coordinate Complexes

scientific article published on 13 May 2013

Pseudosymmetry analysis of molecular orbitals

scientific article

Quantifying charge resonance and multiexciton character in coupled chromophores by charge and spin cumulant analysis

scientific article published in June 2015

Quantifying local exciton, charge resonance, and multiexciton character in correlated wave functions of multichromophoric systems

scientific article published on January 2016

Quantifying the symmetry content of the electronic structure of molecules: molecular orbitals and the wave function ⬇️

scientific article published on October 26, 2010

Quartic-Scaling Analytical Gradient of Quasidegenerate Scaled Opposite Spin Second-Order Perturbation Corrections to Single Excitation Configuration Interaction

scientific article published in May 2009

Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction

scientific article published in April 2008

Reply to Comment on “Distortions in Octahedrally Coordinated d0Transition Metal Oxides: A Continuous Symmetry Measures Approach”

scientific article published in March 2007

Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips

scientific article published on 20 November 2012

Restricted active space spin-flip configuration interaction approach: theory, implementation and examples

scientific article published in 2009

Revisiting the foundations of symmetry operation measures for electronic wavefunctions

scientific article published in August 2011

Second-order perturbative corrections to the restricted active space configuration interaction with the hole and particle approach

scientific article published in April 2014

Shape and Symmetry of Heptacoordinate Transition-Metal Complexes: Structural Trends

scientific article published on 17 March 2003

Short-range density functional correlation within the restricted active space CI method

scientific article

Singlet fission in spiroconjugated dimers

scientific article published on 01 May 2019

Spin-flip methods in quantum chemistry

scientific article published on 01 February 2020

Stable 2D anti-ferromagnetically coupled fluorenyl radical dendrons.

scientific article published on 28 February 2018

Stereochemistry of Complexes with Double and Triple Metal–Ligand Bonds: A Continuous Shape Measures Analysis

scientific article published on 3 November 2014

Sulfur-Bridged Terthiophene Dimers: How Sulfur Oxidation State Controls Interchromophore Electronic Coupling.

scientific article published on 2 September 2015

Symmetry measures of the electron density

scientific article published on October 2010

Symmetry operation measures

scientific article published in January 2008

The Role of the π Linker in Donor–π–Acceptor Organic Dyes for High‐Performance Sensitized Solar Cells ⬇️

scientific article published on October 28, 2011

The photophysics of naphthalene dimers controlled by sulfur bridge oxidation.

scientific article published on 24 April 2017

The rich stereochemistry of eight-vertex polyhedra: a continuous shape measures study

scientific article published in February 2005

The role of CT excitations in PDI aggregates

scientific article published on 09 July 2020

The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers.

scientific article published on 26 February 2018

The spin-flip extended single excitation configuration interaction method

scientific article published in August 2008

Theoretical Modeling of Singlet Fission

scientific article published on 12 April 2018

Theoretical design of conjugated diradicaloids as singlet fission sensitizers: quinones and methylene derivatives

scientific article published on 7 November 2017

Theoretical investigations of the perylene electronic structure: Monomer, dimers, and excimers

scientific article published on 28 January 2015

Theoretical study of substituted PBPB dimers: structural analysis, tetraradical character, and excited states

scientific article published on August 2010

Time-Domain ab Initio Analysis Rationalizes the Unusual Temperature Dependence of Charge Carrier Relaxation in Lead Halide Perovskite

scientific article published on 10 October 2018

Triangular graphene nanofragments: open-shell character and doping

scientific article published in 2019

Tuning the Magnetic Moment of [Ru2(DPhF)3(O2CMe)L]+ Complexes (DPhF=N,N′-Diphenylformamidinate): A Theoretical Explanation of the Axial Ligand Influence

scientific article published on 21 April 2010

Using sulfur bridge oxidation to control electronic coupling and photochemistry in covalent anthracene dimers

scientific article published on 17 June 2019

‘Aggregation induced emission’ active iridium(iii) complexes with applications in mitochondrial staining

scientific article published in 2017

List of works by David Casanova

A continuous symmetry analysis of chemical bonding

A push-pull organic dye with a quinoidal thiophene linker: Photophysical properties and solvent effects

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Analytical methods for calculating Continuous Symmetry Measures and the Chirality Measure

Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach ⬇️

Breaking Bonds and Forming Nanographene Diradicals with Pressure

Bright fission: singlet fission into a pair of emitting states

Calculation of spin-orbit couplings using RASCI spinless one-particle density matrices: Theory and applications

Computational Comparison of CPDT to other Conjugated Linkers in Triarylamine-based Organic Dyes

Computational Study of Promising Organic Dyes for High-Performance Sensitized Solar Cells

Concurrent Symmetries: The Interplay Between Local and Global Molecular Symmetries ⬇️

Continuous Symmetry Measures: A New Tool in Quantum Chemistry

Continuous symmetry measures of irreducible representations: application to molecular orbitals

Coupling of Molecular Emitters and Plasmonic Cavities beyond the Point-Dipole Approximation

Deciphering the Role of (Anti)Aromaticity in Cofacial Excimers of Linear Acenes

Distortions in Octahedrally Coordinated d0Transition Metal Oxides: A Continuous Symmetry Measures Approach

Distortions of π-coordinated arenes with anionic character

Donor-Acceptor Interaction Determines the Mechanism of Photoinduced Electron Injection from Graphene Quantum Dots into TiO2: π-Stacking Supersedes Covalent Bonding.

Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples.

Dual emission and multi-stimuli-response in iridium(iii) complexes with aggregation-induced enhanced emission: applications for quantitative CO2 detection

Effect of Aspect Ratio on Multiparticle Auger Recombination in Single-Walled Carbon Nanotubes: Time Domain Atomistic Simulation.

Efficient implementation of restricted active space configuration interaction with the hole and particle approximation ⬇️

Electronic Structure Study of Singlet Fission in Tetracene Derivatives

Electronic Structure and Symmetry in Conjugated π-Electron Systems

Electronic structure calculations for the study of D-π-A organic sensitizers: Exploring polythiophene linkers

Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers

Exact exchange–correlation functional for the infinitely stretched hydrogen molecule

Exciton Interactions, Excimer Formation, and [2π+2π] Photodimerization in Nonconjugated Curcuminoid-BF2 Dimers

Exploring the Origin of “Aggregation Induced Emission” Activity and “Crystallization Induced Emission” in Organometallic Iridium(III) Cationic Complexes: Influence of Counterions

Facile tuning of the aggregation-induced emission wavelength in a common framework of a cyclometalated iridium(iii) complex: micellar encapsulated probe in cellular imaging

Fluoreno[2,1-a]fluorene: an ortho-naphthoquinodimethane-based system with partial diradical character

Fluorenyl Based Macrocyclic Polyradicaloids

Fluorescent bicolour sensor for low-background neutrinoless double β decay experiments

From cyclic nanorings to single-walled carbon nanotubes: disclosing the evolution of their electronic structure with the help of theoretical methods

Fully Fused Quinoidal/Aromatic Carbazole Macrocycles with Poly-radical Characters

High Yield Ultrafast Intramolecular Singlet Exciton Fission in a Quinoidal Bithiophene

Higher Order π-Conjugated Polycyclic Hydrocarbons with Open-Shell Singlet Ground State: Nonazethrene versus Nonacene

How much tetraradical character is present in the Si6Ge9cluster?

Improvement of the electrochemical and singlet fission properties of anthraquinones by modification of the diradical character

Intra- and Intermolecular Singlet Fission in Covalently Linked Dimers

Ligand Association/Dissociation Paths and Ill-Defined Coordination Numbers

Low-Lying ππ* States of Heteroaromatic Molecules: A Challenge for Excited State Methods

Macrocyclic Polyradicaloids with Unusual Super-ring Structure and Global Aromaticity

Magnetic properties of cyano-bridged Ln3+-M3+ complexes. Part I: trinuclear complexes (Ln3+ = La, Ce, Pr, Nd, Sm; M3+ = FeLS, Co) with bpy as blocking ligand

Magnetism of cyano-bridged Ln3+-M3+ complexes. Part II: one-dimensional complexes (Ln3+ = Eu, Tb, Dy, Ho, Er, Tm; M3+ = Fe or Co) with bpy as blocking ligand

Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets

Microwave-assisted facile and expeditive syntheses of phosphorescent cyclometallated iridium(III) complexes

Mild Open-Shell Character of BODIPY and Its Impact on Singlet and Triplet Excitation Energies

Minimal Distortion Pathways in Polyhedral Rearrangements

Molecular dipole, dye structure and electron lifetime relationship in efficient dye sensitized solar cells based on donor–π–acceptor organic sensitizers

Molecular-Barrier-Enhanced Aromatic Fluorophores in Cocrystals with Unity Quantum Efficiency

Molecules and crystals with both icosahedral and cubic symmetry

New 'aggregation induced emission (AIE)' active cyclometalated iridium(III) based phosphorescent sensors: high sensitivity for mercury(II) ions

Optical Properties of 4-Bromobenzaldehyde Derivatives in Chloroform Solution

Optical properties of quadrupolar and bi-quadrupolar dyes: intra and inter chromophoric interactions

Performance of quasi-degenerate scaled opposite spin perturbation corrections to single excitation configuration interaction for excited state structures and excitation energies with application to the Stokes shift of 9-methyl-9,10-dihydro-9-silaphe

Photophysics of Molecular Aggregates from Excited State Diabatization

Photosensitization mechanism of Cu(ii) porphyrins

Plasmonic Resonances in the Al13– Cluster: Quantification and Origin of Exciton Collectivity

Polyhedral Interconversion Coupled with Proton Transfer between an Ammonium Cation and the [Co(CO)4]− Ion

Polyhedral Structures with an Odd Number of Vertices: Nine-Coordinate Metal Compounds

Polyhedral structures with an odd number of vertices: nine-atom clusters and supramolecular architectures

Pseudo-symmetry Analysis of the d-block Molecular Orbitals in Four-Coordinate Complexes

Pseudosymmetry analysis of molecular orbitals

Quantifying charge resonance and multiexciton character in coupled chromophores by charge and spin cumulant analysis

Quantifying local exciton, charge resonance, and multiexciton character in correlated wave functions of multichromophoric systems

Quantifying the symmetry content of the electronic structure of molecules: molecular orbitals and the wave function ⬇️

Quartic-Scaling Analytical Gradient of Quasidegenerate Scaled Opposite Spin Second-Order Perturbation Corrections to Single Excitation Configuration Interaction

Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction

Reply to Comment on “Distortions in Octahedrally Coordinated d0Transition Metal Oxides: A Continuous Symmetry Measures Approach”

Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips

Restricted active space spin-flip configuration interaction approach: theory, implementation and examples

Revisiting the foundations of symmetry operation measures for electronic wavefunctions

Second-order perturbative corrections to the restricted active space configuration interaction with the hole and particle approach

Shape and Symmetry of Heptacoordinate Transition-Metal Complexes: Structural Trends

Short-range density functional correlation within the restricted active space CI method

Singlet fission in spiroconjugated dimers

Spin-flip methods in quantum chemistry

Stable 2D anti-ferromagnetically coupled fluorenyl radical dendrons.