Perspective on Simplified Quantum Chemistry Methods for Excited States and Response Properties

Spin-Flip Pair-Density Functional Theory: A Practical Approach To Treat Static and Dynamical Correlations in Large Molecules

(2021) Oinam Romesh Meitei et al.   Journal of Chemical Theory and Computation

Spin‐flip approach within time‐dependent density functional tight‐binding method: Theory and applications

(2020) Mayu Inamori et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A

(2020) Jakob Seibert et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics

(2020) Laurens D. M. Peters et al.   Journal of Physical Chemistry Letters

Simplified time-dependent density functional theory (sTD-DFT) for molecular optical rotation

(2020) Marc de Wergifosse et al.   JOURNAL OF CHEMICAL PHYSICS

From orbitals to observables and back

(2020) Anna I. Krylov   JOURNAL OF CHEMICAL PHYSICS

A Unified Strategy for the Chemically Intuitive Interpretation of Molecular Optical Response Properties

(2020) Marc de Wergifosse et al.   Journal of Chemical Theory and Computation

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

(2019) Christoph Bannwarth et al.   Journal of Chemical Theory and Computation

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

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

(2019) Stefan Grimme   Journal of Chemical Theory and Computation

Time-Dependent Long-Range-Corrected Density-Functional Tight-Binding Method Combined with the Polarizable Continuum Model

(2019) Yoshio Nishimoto   JOURNAL OF PHYSICAL CHEMISTRY A

A Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large Diradicals

(2019) Marc de Wergifosse et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Performances of Density Functional Tight-Binding Methods for Describing Ground and Excited State Geometries of Organic Molecules

(2019) Arnaud Fihey et al.   Journal of Chemical Theory and Computation

Are Fully Conjugated Expanded Indenofluorenes Analogues and Diindeno[n]thiophene Derivatives Diradicals? A Simplified (Spin-Flip) Time-Dependent Density Functional Theory [(SF-)sTD-DFT] Study

(2019) Marc de Wergifosse et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Synthesis of a Helical Bilayer Nanographene

(2018) Paul J. Evans et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges

(2018) Xavier Blase et al.   CHEMICAL SOCIETY REVIEWS

Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of the first hyperpolarizability

(2018) Marc de Wergifosse et al.   JOURNAL OF CHEMICAL PHYSICS

Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach

(2018) Natalie Orms et al.   Journal of Chemical Theory and Computation

Combining Wave Function Methods with Density Functional Theory for Excited States

(2018) Soumen Ghosh et al.   CHEMICAL REVIEWS

Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) reduced density matrix

(2018) Seunghoon Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Extension of the element parameter set for ultra-fast excitation spectra calculation (sTDA-xTB)

(2018) Jakob Seibert et al.   MOLECULAR PHYSICS

The DFT/MRCI method

(2018) Christel M. Marian et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method

(2017) Julian J. Kranz et al.   Journal of Chemical Theory and Computation

Biomolecular Structure Information from High-Speed Quantum Mechanical Electronic Spectra Calculation

(2017) Jakob Seibert et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems

(2016) John M. Herbert et al.   ACCOUNTS OF CHEMICAL RESEARCH

Electronic Circular Dichroism of [16]Helicene With Simplified TD-DFT: Beyond the Single Structure Approach

(2016) Christoph Bannwarth et al.   CHIRALITY

Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

(2016) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

DFTB/PCM Applied to Ground and Excited State Potential Energy Surfaces

(2016) Yoshio Nishimoto   JOURNAL OF PHYSICAL CHEMISTRY A

Going beyond the vertical approximation with time-dependent density functional theory

(2016) Fabrizio Santoro et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Time-dependent density-functional tight-binding method with the third-order expansion of electron density

(2015)   JOURNAL OF CHEMICAL PHYSICS

Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces

(2015) Xing Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Photoinduced Intramolecular Charge Transfer in an Electronically Modified Flavin Derivative: Roseoflavin

(2014) Bora Karasulu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules

(2014) Christoph Bannwarth et al.   Computational and Theoretical Chemistry

A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules

(2013) Stefan Grimme   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

Excited states using the simplified Tamm–Dancoff-Approach for range-separated hybrid density functionals: development and application

(2013) Tobias Risthaus et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Intermediate neglect of differential overlap for spectroscopy

(2013) Alexander A. Voityuk   Wiley Interdisciplinary Reviews-Computational Molecular Science

Semiempirical quantum-chemical methods

(2013) Walter Thiel   Wiley Interdisciplinary Reviews-Computational Molecular Science

The calculations of excited-state properties with Time-Dependent Density Functional Theory

(2012) Carlo Adamo et al.   CHEMICAL SOCIETY REVIEWS

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

Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores

(2011) Miquel Huix-Rotllant et al.   CHEMICAL PHYSICS

Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance

(2011) Jie Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation

(2011) Jie Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE