Transition matrices and orbitals from reduced density matrix theory

Probing the Locality of Excited States with Linear Algebra

(2015) Thibaud Etienne   Journal of Chemical Theory and Computation

New tools for the systematic analysis and visualization of electronic excitations. I. Formalism

(2014) Felix Plasser et al.   JOURNAL OF CHEMICAL PHYSICS

New tools for the systematic analysis and visualization of electronic excitations. II. Applications

(2014) Felix Plasser et al.   JOURNAL OF CHEMICAL PHYSICS

Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy

(2014) Ciro A. Guido et al.   JOURNAL OF CHEMICAL PHYSICS

Toward a Quantitative Assessment of Electronic Transitions’ Charge-Transfer Character

(2014) Thibaud Etienne et al.   Journal of Chemical Theory and Computation

New Insight into the Topology of Excited States through Detachment/Attachment Density Matrices-Based Centroids of Charge

(2014) Thibaud Etienne et al.   Journal of Chemical Theory and Computation

Detection of Nitroaromatic Explosives Based on Fluorescence Quenching of Silafluorene- and Silole-Containing Polymers: A Time-Dependent Density Functional Theory Study

(2014) Burcu Dedeoglu et al.   Journal of Physical Chemistry C

Exciton analysis of many-body wave functions: Bridging the gap between the quasiparticle and molecular orbital pictures

(2014) Stefanie A. Bäppler et al.   PHYSICAL REVIEW A

QM/MM modeling of Harmane cation fluorescence spectrum in water solution and interacting with DNA

(2014) Thibaud Etienne et al.   Computational and Theoretical Chemistry

Theoretical evidence of photo-induced charge transfer from DNA to intercalated ruthenium (II) organometallic complexes

(2013) Agisilaos Chantzis et al.   CHEMICAL PHYSICS LETTERS

Spectral signatures of thieno[3,4-b]pyrazines: Theoretical interpretations and design of improved structures

(2013) José Pédro Céron-Carrasco et al.   DYES AND PIGMENTS

Theoretical computation of Betain B30 solvatochromism using a Polarizable Continuum Model

(2013) Thibaud Etienne et al.   DYES AND PIGMENTS

All-organic chromophores for dye-sensitized solar cells: A theoretical study on aggregation

(2013) Thibaud Etienne et al.   DYES AND PIGMENTS

Is the Tamm-Dancoff Approximation Reliable for the Calculation of Absorption and Fluorescence Band Shapes?

(2013) Agisilaos Chantzis et al.   Journal of Chemical Theory and Computation

On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor

(2013) Ciro A. Guido et al.   Journal of Chemical Theory and Computation

A QM/MM Study of the Absorption Spectrum of Harmane in Water Solution and Interacting with DNA: The Crucial Role of Dynamic Effects

(2013) Thibaud Etienne et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Modeling Dye-Sensitized Solar Cells: From Theory to Experiment

(2013) Tangui Le Bahers et al.   Journal of Physical Chemistry Letters

Evaluating push–pull dye efficiency using TD-DFT and charge transfer indices

(2013) Gregorio García et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-Principles Modeling of Dye-Sensitized Solar Cells: Challenges and Perspectives

(2012) Frédéric Labat et al.   ACCOUNTS OF CHEMICAL RESEARCH

New dyads using (metallo)porphyrins as ancillary ligands in polypyridine ruthenium complexes. Synthesis and electronic properties

(2012) Fabien Lachaud et al.   DALTON TRANSACTIONS

Improved Treatment of Surrounding Effects: UV/vis Absorption Properties of a Solvated Ru(II) Complex

(2012) Agisilaos Chantzis et al.   Journal of Chemical Theory and Computation

Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations

(2012) Felix Plasser et al.   Journal of Chemical Theory and Computation

Ground and Excited State Properties of New Porphyrin Based Dyads: A Combined Theoretical and Experimental Study.

(2012) Fabien Lachaud et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Correction to “Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory”

(2012) Ilaria Ciofini et al.   Journal of Physical Chemistry C

Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory

(2012) Ilaria Ciofini et al.   Journal of Physical Chemistry C

Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru(dppz)(bpy)2]2+

(2012) Thibaut Very et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

What is the “best” atomic charge model to describe through-space charge-transfer excitations?

(2012) Denis Jacquemin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Time-dependent transition density matrix

(2011) Yonghui Li et al.   CHEMICAL PHYSICS

A Qualitative Index of Spatial Extent in Charge-Transfer Excitations

(2011) Tangui Le Bahers et al.   Journal of Chemical Theory and Computation

Theoretical Study of New Ruthenium-Based Dyes for Dye-Sensitized Solar Cells

(2011) Antonio Monari et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A QM/MM study on the spinach plastocyanin: Redox properties and absorption spectra

(2011) Antonio Monari et al.   Computational and Theoretical Chemistry

Position Isomerism on One and Two Photon Absorption in Multibranched Chromophores: A TDDFT Investigation

(2010) Claudine Katan et al.   Journal of Chemical Theory and Computation

Electron invariants and excited state structural analysis for electronic transitions within CIS, RPA, and TDDFT models

(2009) A. V. Luzanov et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Time-dependent density-functional theory for molecules and molecular solids

(2009) Mark E. Casida   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Exciton scattering approach for branched conjugated molecules and complexes. II. Extraction of the exciton scattering parameters from quantum-chemical calculations

(2008) Chao Wu et al.   JOURNAL OF CHEMICAL PHYSICS