Earth Mover’s Distance as a Metric to Evaluate the Extent of Charge Transfer in Excitations Using Discretized Real-Space Densities

Charge-Transfer Excitations within Density Functional Theory: How Accurate Are the Most Recommended Approaches?

(2022) Dávid Mester et al.   Journal of Chemical Theory and Computation

Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to Four

(2022) Jiashu Liang et al.   Journal of Chemical Theory and Computation

QUESTDB : A database of highly accurate excitation energies for the electronic structure community

(2021) Mickaël Véril et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Reference Energies for Intramolecular Charge-Transfer Excitations

(2021) Pierre-François Loos et al.   Journal of Chemical Theory and Computation

Orbital Optimized Density Functional Theory for Electronic Excited States

(2021) Diptarka Hait et al.   Journal of Physical Chemistry Letters

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

(2021) Evgeny Epifanovsky et al.   JOURNAL OF CHEMICAL PHYSICS

Approximate continuous optimal transport with copulas

(2021) Jinjin Chi et al.   INTERNATIONAL JOURNAL OF INTELLIGENT SYSTEMS

A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules

(2020) Pierre-François Loos et al.   Journal of Chemical Theory and Computation

Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory

(2020) Diptarka Hait et al.   Journal of Chemical Theory and Computation

Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn–Sham Approach

(2020) Diptarka Hait et al.   Journal of Physical Chemistry Letters

Delayed fluorescence from a zirconium(iv) photosensitizer with ligand-to-metal charge-transfer excited states

(2020) Yu Zhang et al.   Nature Chemistry

Reference Energies for Double Excitations

(2019) Pierre-François Loos et al.   Journal of Chemical Theory and Computation

A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks

(2018) Pierre-François Loos et al.   Journal of Chemical Theory and Computation

Quantifying partial hole-particle distance at the excited state: A revised version of the DCT index

(2018) Marco Campetella et al.   CHEMICAL PHYSICS LETTERS

Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3

(2017) Saswata Dasgupta et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations

(2016) Stefanie A. Mewes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Exploring excited states using Time Dependent Density Functional Theory and density-based indexes

(2015) Carlo Adamo et al.   COORDINATION CHEMISTRY REVIEWS

Using computational chemistry to design Ru photosensitizers with directional charge transfer

(2015) Michael Jäger et al.   COORDINATION CHEMISTRY REVIEWS

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

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

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

(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

Excitation energies and Stokes shifts from a restricted open-shell Kohn-Sham approach

(2013) Tim Kowalczyk et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

(2013) Narbe Mardirossian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks

(2012) Yves A. Bernard 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

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

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

A Qualitative Index of Spatial Extent in Charge-Transfer Excitations

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

Differential Earth Mover's Distance with Its Applications to Visual Tracking

(2009) Qi Zhao et al.   IEEE TRANSACTIONS ON PATTERN ANALYSIS AND MACHINE INTELLIGENCE

Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory

(2008) Mary A. Rohrdanz et al.   JOURNAL OF CHEMICAL PHYSICS

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

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