Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation

Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states

(2015) Jan Wenzel et al.   JOURNAL OF CHEMICAL PHYSICS

Probing the Locality of Excited States with Linear Algebra

(2015) Thibaud Etienne   Journal of Chemical Theory and Computation

High-Level Ab Initio Computations of the Absorption Spectra of Organic Iridium Complexes

(2015) Felix Plasser et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Charge-displacement analysis for excited states

(2014) Enrico Ronca et al.   JOURNAL OF CHEMICAL PHYSICS

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. 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

Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States

(2014) Enrico Ronca et al.   Journal of Chemical Theory and Computation

Calculating X-ray Absorption Spectra of Open-Shell Molecules with the Unrestricted Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator

(2014) Jan Wenzel et al.   Journal of Chemical Theory and Computation

Electronic Excited States in Amorphous MEH-PPV Polymers from Large-Scale First Principles Calculations

(2014) Haibo Ma et al.   Journal of Chemical Theory and Computation

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

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

Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers

(2014) Jing Huang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Calculating core-level excitations and x-ray absorption spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator

(2014) Jan Wenzel et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Benchmarking coupled cluster methods on singlet excited states of nucleobases

(2014) Dániel Kánnár et al.   JOURNAL OF MOLECULAR MODELING

What We Can Learn from the Norms of One-Particle Density Matrices, and What We Can’t: Some Results for Interstate Properties in Model Singlet Fission Systems

(2014) Spiridoula Matsika et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Measures of unpaired electrons for large conjugated systems

(2014) A. V. Luzanov   JOURNAL OF STRUCTURAL CHEMISTRY

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

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

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

The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states

(2014) Andreas Dreuw et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

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

General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: Theory and benchmarks

(2013) Evgeny Epifanovsky et al.   JOURNAL OF CHEMICAL PHYSICS

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

Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene

(2013) Sahar Sharifzadeh et al.   Journal of Physical Chemistry Letters

Is Dipole Moment a Valid Descriptor of Excited State’s Charge-Transfer Character?

(2013) Piotr Petelenz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2013) Michael Wormit et al.   MOLECULAR PHYSICS

Calculations of nonlinear response properties using the intermediate state representation and the algebraic-diagrammatic construction polarization propagator approach: Two-photon absorption spectra

(2012) S. Knippenberg et al.   JOURNAL OF CHEMICAL PHYSICS

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

Progress and Challenges in the Calculation of Electronic Excited States

(2011) Leticia González et al.   CHEMPHYSCHEM

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

Physical theory of excitons in conducting polymers

(2010) Serguei Brazovskii et al.   CHEMICAL SOCIETY REVIEWS

Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory

(2010) Bryan M. Wong et al.   Journal of Chemical Theory and Computation

Two Different Charge Transfer States of Photoexcited 9,9′-Bianthryl in Polar and Nonpolar Solvents Characterized by Nanosecond Time-Resolved Near-IR Spectroscopy in the 4500−10 500 cm−1Region

(2010) Nobuyuki Asami et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Excited-State Energies and Electronic Couplings of DNA Base Dimers

(2010) Christopher R. Kozak et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases

(2010) M. Barbatti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Dynamic simulation study on ultrafast excited-state torsional dynamics of 9,9′-bianthryl (BA) in gas phase: Real-time observation of novel oscillation behavior with the torsional coordinate

(2008) Guang-Jiu Zhao et al.   CHEMICAL PHYSICS LETTERS

Excited-State Dynamics of Cytosine Reveal Multiple Intrinsic Subpicosecond Pathways

(2008) Hanneli R. Hudock et al.   CHEMPHYSCHEM

Excitation energies in density functional theory: An evaluation and a diagnostic test

(2008) Michael J. G. Peach et al.   JOURNAL OF CHEMICAL PHYSICS