Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters

A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems

(2015) Wenlan Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited

(2015) Barry Moore et al.   Journal of Chemical Theory and Computation

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

(2015) Felix Plasser et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticity

(2015) Jeffrey R. Reimers et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The third-order algebraic diagrammatic construction method (ADC(3)) for the polarization propagator for closed-shell molecules: Efficient implementation and benchmarking

(2014) Philipp H. P. Harbach 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

Fragment transition density method to calculate electronic coupling for excitation energy transfer

(2014) Alexander A. Voityuk   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

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

Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study

(2014) Felix Plasser 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

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

Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory

(2013) Basile F. E. Curchod et al.   CHEMPHYSCHEM

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

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

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

On the triplet instability in TDDFT

(2013) Michael J.G. Peach et al.   MOLECULAR PHYSICS

Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations

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

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

Influence of Triplet Instabilities in TDDFT

(2011) Michael J. G. Peach 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

A Qualitative Index of Spatial Extent in Charge-Transfer Excitations

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

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

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

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

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