Electronic transition dipole moments from time-independent excited-state density-functional tight-binding

Towards a quantitative description of excitonic couplings in photosynthetic pigment–protein complexes: quantum chemistry driven multiscale approaches

(2022) Christian Friedl et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges

(2022) WanZhen Liang et al.   JOURNAL OF CHEMICAL PHYSICS

The ΔSCF method for non-adiabatic dynamics of systems in the liquid phase

(2022) Eva Vandaele et al.   JOURNAL OF CHEMICAL PHYSICS

Automatized protocol and interface to simulate QM / MM time‐resolved transient absorption at TD‐DFT level with COBRAMM

(2022) Davide Avagliano et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments

(2021) Rudraditya Sarkar et al.   Journal of Chemical Theory and Computation

Acridinium Salts and Cyanoarenes as Powerful Photocatalysts: Opportunities in Organic Synthesis

(2021) Anis Tlili et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Reliable transition properties from excited-state mean-field calculations

(2021) Susannah Bourne Worster et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

(2020) B. Hourahine et al.   JOURNAL OF CHEMICAL PHYSICS

Density Functional Theory Based Methods for the Calculation of X-ray Spectroscopy

(2020) Nicholas A. Besley   ACCOUNTS OF CHEMICAL RESEARCH

Evaluation of Single-Reference DFT-Based Approaches for the Calculation of Spectroscopic Signatures of Excited States Involved in Singlet Fission

(2020) Jie Han et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of excited-state absorption spectra

(2019) Marc de Wergifosse et al.   JOURNAL OF CHEMICAL PHYSICS

Excited-State Dipole Moments and Transition Dipole Orientations of Rotamers of 1,2-, 1,3-, and 1,4-Dimethoxybenzene

(2018) Michael Schneider et al.   CHEMPHYSCHEM

An efficient implementation of semiempirical quantum-chemical orthogonalization-corrected methods for excited-state dynamics

(2018) Jie Liu et al.   JOURNAL OF CHEMICAL PHYSICS

How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values

(2018) Diptarka Hait et al.   Journal of Chemical Theory and Computation

Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems

(2018) Magnus W. D. Hanson-Heine et al.   MOLECULAR PHYSICS

Comparison of the Transition Dipole Moments Calculated by TDDFT with High Level Wave Function Theory

(2018) David Robinson   Journal of Chemical Theory and Computation

Extension of Intramolecular Charge-Transfer State Lifetime by Encapsulation in Porous Frameworks

(2017) Natalya A. Garcia et al.   Journal of Physical Chemistry C

Principal molecular axis and transition dipole moment orientations in liquid crystal systems: an assessment based on studies of guest anthraquinone dyes in a nematic host

(2017) Mark T. Sims et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

TD-DFT benchmark: Excited states of atoms and atomic ions

(2017) Marcin Gronowski   Computational and Theoretical Chemistry

Organic Photoredox Catalysis

(2016) Nathan A. Romero et al.   CHEMICAL REVIEWS

Tight-binding approximations to time-dependent density functional theory — A fast approach for the calculation of electronically excited states

(2016) Robert Rüger et al.   JOURNAL OF CHEMICAL PHYSICS

Acridinium-Based Photocatalysts: A Sustainable Option in Photoredox Catalysis

(2016) Amruta Joshi-Pangu et al.   JOURNAL OF ORGANIC CHEMISTRY

How Static Disorder Mimics Decoherence in Anisotropy Pump–Probe Experiments on Purple-Bacteria Light Harvesting Complexes

(2016) Clement Stross et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method

(2015) V. Lutsker et al.   JOURNAL OF CHEMICAL PHYSICS

Self-Consistent Optimization of Excited States within Density-Functional Tight-Binding

(2015) Tim Kowalczyk et al.   Journal of Chemical Theory and Computation

On the relation between adiabatic time dependent density functional theory (TDDFT) and the ΔSCF-DFT method. Introducing a numerically stable ΔSCF-DFT scheme for local functionals based on constricted variational DFT

(2015) Young Choon Park et al.   MOLECULAR PHYSICS

Dynamics of the Excitonic Coupling in Organic Crystals

(2015) Juan Aragó et al.   PHYSICAL REVIEW LETTERS

Formation of the Long-Lived Charge-Separated State of the 9-Mesityl-10-methylacridinium Cation Incorporated into Mesoporous Aluminosilicate at High Temperatures

(2014) Shunichi Fukuzumi et al.   Journal of Physical Chemistry C

TD-DFT benchmarks: A review

(2013) Adèle D. Laurent et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach

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

The formulation of a self-consistent constricted variational density functional theory for the description of excited states

(2011) John Cullen et al.   CHEMICAL PHYSICS

Constrained Density Functional Theory

(2011) Benjamin Kaduk et al.   CHEMICAL REVIEWS

Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes

(2011) Tim Kowalczyk et al.   JOURNAL OF CHEMICAL PHYSICS

How and Why Do Transition Dipole Moment Orientations Depend on Conformer Structure?

(2011) Christian Brand et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments

(2011) Denis Jacquemin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

(2009) Mary A. Rohrdanz et al.   JOURNAL OF CHEMICAL PHYSICS

Approximate time-dependent density functional theory

(2009) T.A. Niehaus   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

(2008) Mario R. Silva-Junior et al.   JOURNAL OF CHEMICAL PHYSICS

Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)†

(2008) Andrew T. B. Gilbert et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Δself-consistent field method to obtain potential energy surfaces of excited molecules on surfaces

(2008) Jeppe Gavnholt et al.   PHYSICAL REVIEW B