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List of works by David Casanova

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

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

scientific article published in February 2005
Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets

scientific article published on 14 December 2011
The spin-flip extended single excitation configuration interaction method

scientific article published in August 2008
Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples.

scientific article published in January 2009
Electronic Structure Study of Singlet Fission in Tetracene Derivatives

scientific article published on December 11, 2013
Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips

scientific article published on 20 November 2012
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
Higher Order π-Conjugated Polycyclic Hydrocarbons with Open-Shell Singlet Ground State: Nonazethrene versus Nonacene

scientific article published on 20 July 2016
Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction

scientific article published in April 2008
High Yield Ultrafast Intramolecular Singlet Exciton Fission in a Quinoidal Bithiophene

scientific article published in April 2015
Analytical methods for calculating Continuous Symmetry Measures and the Chirality Measure

scientific article published in December 2008
Quartic-Scaling Analytical Gradient of Quasidegenerate Scaled Opposite Spin Second-Order Perturbation Corrections to Single Excitation Configuration Interaction

scientific article published in May 2009
Fully Fused Quinoidal/Aromatic Carbazole Macrocycles with Poly-radical Characters

scientific article published in June 2016
Theoretical study of substituted PBPB dimers: structural analysis, tetraradical character, and excited states

scientific article published on August 2010
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
Polyhedral Structures with an Odd Number of Vertices: Nine-Coordinate Metal Compounds

scientific article published on 28 January 2008
Shape and Symmetry of Heptacoordinate Transition-Metal Complexes: Structural Trends

scientific article published on 17 March 2003
Coupling of Molecular Emitters and Plasmonic Cavities beyond the Point-Dipole Approximation

scientific article published on 9 March 2018
Theoretical Modeling of Singlet Fission

scientific article published on 12 April 2018
Sulfur-Bridged Terthiophene Dimers: How Sulfur Oxidation State Controls Interchromophore Electronic Coupling

scientific article published on 2 September 2015
Minimal Distortion Pathways in Polyhedral Rearrangements

scientific article published in February 2004
Restricted active space spin-flip configuration interaction approach: theory, implementation and examples

scientific article published in 2009
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
Molecular-Barrier-Enhanced Aromatic Fluorophores in Cocrystals with Unity Quantum Efficiency

scientific article published on 6 January 2018
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
Symmetry operation measures

scientific article published in January 2008
Low-Lying ππ* States of Heteroaromatic Molecules: A Challenge for Excited State Methods

scientific article published on 04 May 2016
Fluorenyl Based Macrocyclic Polyradicaloids

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

scientific article published on December 7, 2012
Quantifying the symmetry content of the electronic structure of molecules: molecular orbitals and the wave function

scientific article published on October 26, 2010
New 'aggregation induced emission (AIE)' active cyclometalated iridium(III) based phosphorescent sensors: high sensitivity for mercury(II) ions

scientific article published in November 2014
Macrocyclic Polyradicaloids with Unusual Super-ring Structure and Global Aromaticity

scientific article published in July 2018
Stereochemistry of Complexes with Double and Triple Metal–Ligand Bonds: A Continuous Shape Measures Analysis

scientific article published on 3 November 2014
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
Quantifying local exciton, charge resonance, and multiexciton character in correlated wave functions of multichromophoric systems

scientific article published on January 7, 2016
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
Molecules and crystals with both icosahedral and cubic symmetry

scientific article published in 2008
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
Distortions of π-coordinated arenes with anionic character

scientific article published on 18 September 2014
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
Quantifying charge resonance and multiexciton character in coupled chromophores by charge and spin cumulant analysis

scientific article published in June 2015
Theoretical design of conjugated diradicaloids as singlet fission sensitizers: quinones and methylene derivatives

scientific article published on 7 November 2017
Optical properties of quadrupolar and bi-quadrupolar dyes: intra and inter chromophoric interactions

scientific article published in 2018
Pseudosymmetry analysis of molecular orbitals

scientific article
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
Intra- and Intermolecular Singlet Fission in Covalently Linked Dimers

scientific article published on 24 August 2016
Distortions in Octahedrally Coordinated d0Transition Metal Oxides: A Continuous Symmetry Measures Approach

scientific article published in July 2006
Breaking Bonds and Forming Nanographene Diradicals with Pressure

scientific article published on 18 October 2017

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