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

Exciton delocalization, charge transfer, and electronic coupling for singlet excitation energy transfer between stacked nucleobases in DNA: An MS-CASPT2 study

(2014) Lluís Blancafort 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

Characterization and Quantification of Polyradical Character

(2014) Eloy Ramos-Cordoba et al.   Journal of Chemical Theory and Computation

The Multiradical Character of One- and Two-Dimensional Graphene Nanoribbons

(2013) Felix Plasser et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Synthesis, Spectroscopy, and Computational Analysis of Photoluminescent Bis(aminophenyl)-Substituted Thiophene Derivatives

(2013) Daniel Lumpi et al.   CHEMPHYSCHEM

Study of the Diradicaloid Character in a Prototypical Pancake-Bonded Dimer: The Stacked Tetracyanoethylene (TCNE) Anion Dimer and the Neutral K2TCNE2Complex

(2013) Zhong-hua Cui et al.   CHEMPHYSCHEM

Coherent exciton transport driven by torsional dynamics: a quantum dynamical study of phenylene-vinylene type conjugated systems

(2013) R. Binder et al.   FARADAY DISCUSSIONS

Electronically Excited States in Poly(p-phenylenevinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations

(2013) Aditya N. Panda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multiscale Simulation of the Ground and Photo-Induced Charge-Separated States of a Molecular Triad in Polar Organic Solvent: Exploring the Conformations, Fluctuations, and Free Energy Landscapes

(2013) D. Balamurugan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Fission of Entangled Spins: An Electronic Structure Perspective

(2013) Xintian Feng et al.   Journal of Physical Chemistry Letters

Investigating excited electronic states using the algebraic diagrammatic construction (ADC) approach of the polarisation propagator

(2013) Michael Wormit et al.   MOLECULAR PHYSICS

Effects of dynamic disorder on exciton delocalization and photoinduced charge separation in DNA

(2013) Alexander A. Voityuk   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

Electronic excitation and structural relaxation of the adenine dinucleotide in gas phase and solution

(2013) Felix Plasser et al.   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

Cumulant reduced density matrices as measures of statistical dependence and entanglement between electronic quantum domains with application to photosynthetic light harvesting

(2013) Julie T. Skolnik et al.   PHYSICAL REVIEW A

Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations

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

UV Absorption Spectrum of Alternating DNA Duplexes. Analysis of Excitonic and Charge Transfer Interactions

(2012) Felix Plasser et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electronically excited states and photodynamics: a continuing challenge

(2012) Felix Plasser et al.   THEORETICAL CHEMISTRY ACCOUNTS

Q-Chem: an engine for innovation

(2012) Anna I. Krylov et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Progress and Challenges in the Calculation of Electronic Excited States

(2011) Leticia González et al.   CHEMPHYSCHEM

Charge-Transfer-Like π→π* Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution

(2011) Natalia Kuritz et al.   Journal of Chemical Theory and Computation

Time-Dependent Density-Functional Description of the1LaState in Polycyclic Aromatic Hydrocarbons: Charge-Transfer Character in Disguise?

(2011) Ryan M. Richard et al.   Journal of Chemical Theory and Computation

Charge Photogeneration in Organic Solar Cells

(2010) Tracey M. Clarke et al.   CHEMICAL REVIEWS

Tracing molecular electronic excitation dynamics in real time and space

(2010) Anthony D. Dutoi et al.   JOURNAL OF CHEMICAL PHYSICS

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

Exciton localization in polymers with static disorder

(2009) William Barford et al.   PHYSICAL REVIEW B

Excitons in conjugated polymers: Wavefunctions, symmetries, and quantum numbers

(2008) William Barford et al.   JOURNAL OF CHEMICAL PHYSICS

Exciton scattering approach for branched conjugated molecules and complexes. I. Formalism

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

Understanding excitons in optically active polymers

(2007) Natasha Kirova   POLYMER INTERNATIONAL