about
Low-Lying ππ* States of Heteroaromatic Molecules: A Challenge for Excited State Methods.Photosensitization mechanism of Cu(ii) porphyrins.Higher Order π-Conjugated Polycyclic Hydrocarbons with Open-Shell Singlet Ground State: Nonazethrene versus Nonacene.Quantifying local exciton, charge resonance, and multiexciton character in correlated wave functions of multichromophoric systems.Electronic Structure Study of Singlet Fission in Tetracene Derivatives.The photophysics of naphthalene dimers controlled by sulfur bridge oxidation.Quantifying the symmetry content of the electronic structure of molecules: molecular orbitals and the wave function.Theoretical study of substituted PBPB dimers: structural analysis, tetraradical character, and excited states.Symmetry measures of the electron density.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-silapheEfficient implementation of restricted active space configuration interaction with the hole and particle approximation.Quantifying charge resonance and multiexciton character in coupled chromophores by charge and spin cumulant analysis.The rich stereochemistry of eight-vertex polyhedra: a continuous shape measures study.Distortions of π-coordinated arenes with anionic character.Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips.Sulfur-Bridged Terthiophene Dimers: How Sulfur Oxidation State Controls Interchromophore Electronic Coupling.The spin-flip extended single excitation configuration interaction method.Effect of Aspect Ratio on Multiparticle Auger Recombination in Single-Walled Carbon Nanotubes: Time Domain Atomistic Simulation.Pseudosymmetry analysis of molecular orbitals.Breaking Bonds and Forming Nanographene Diradicals with Pressure.Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction.Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples.Quartic-Scaling Analytical Gradient of Quasidegenerate Scaled Opposite Spin Second-Order Perturbation Corrections to Single Excitation Configuration Interaction.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.Avoided crossings, conical intersections, and low-lying excited states with a single reference method: the restricted active space spin-flip configuration interaction approach.Molecular-Barrier-Enhanced Aromatic Fluorophores in Cocrystals with Unity Quantum Efficiency.Bright fission: singlet fission into a pair of emitting states.Fluorenyl Based Macrocyclic Polyradicaloids.Donor-Acceptor Interaction Determines the Mechanism of Photoinduced Electron Injection from Graphene Quantum Dots into TiO2: π-Stacking Supersedes Covalent Bonding.Theoretical design of conjugated diradicaloids as singlet fission sensitizers: quinones and methylene derivatives.New 'aggregation induced emission (AIE)' active cyclometalated iridium(III) based phosphorescent sensors: high sensitivity for mercury(II) ions.Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers.Fully Fused Quinoidal/Aromatic Carbazole Macrocycles with Poly-radical Characters.Short-range density functional correlation within the restricted active space CI method.A continuous symmetry analysis of chemical bonding.Second-order perturbative corrections to the restricted active space configuration interaction with the hole and particle approach.High Yield Ultrafast Intramolecular Singlet Exciton Fission in a Quinoidal Bithiophene.Analytical methods for calculating Continuous Symmetry Measures and the Chirality Measure.Symmetry operation measures.
P50
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P50
description
hulumtues
@sq
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
David Casanova
@ast
David Casanova
@en
David Casanova
@es
David Casanova
@sl
type
label
David Casanova
@ast
David Casanova
@en
David Casanova
@es
David Casanova
@sl
prefLabel
David Casanova
@ast
David Casanova
@en
David Casanova
@es
David Casanova
@sl
P1053
F-9752-2011
P106
P21
P2456
P31
P3829
P496
0000-0002-8893-7089