Minimal Auxiliary Basis Set Approach for the Electronic Excitation Spectra of Organic Molecules

NMR Coupling Constants Based on the Bethe–Salpeter Equation in the GW Approximation

(2022) Yannick J. Franzke et al.   Journal of Chemical Theory and Computation

Simplified GW/BSE Approach for Charged and Neutral Excitation Energies of Large Molecules and Nanomaterials

(2022) Yeongsu Cho et al.   Journal of Chemical Theory and Computation

Automated Generation of Optimized Auxiliary Basis Sets for Long-Range-Corrected TDDFT Using the Cholesky Decomposition

(2022) Lars Hellmann et al.   Journal of Chemical Theory and Computation

Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks

(2022) Joel Creutzberg 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

A new framework for frequency-dependent polarizable force fields

(2022) YingXing Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Optimization of density fitting auxiliary Slater‐type basis functions for time‐dependent density functional theory

(2022) Marco Medves et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Do We Really Need Quantum Mechanics to Describe Plasmonic Properties of Metal Nanostructures?

(2022) Tommaso Giovannini et al.   ACS Photonics

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

Tuning the Properties of Azadipyrromethene-Based Near-Infrared Dyes Using Intramolecular BO Chelation and Peripheral Substitutions

(2021) Jayvic C. Jimenez et al.   INORGANIC CHEMISTRY

Accelerating molecular property calculations with semiempirical preconditioning

(2021) Zehao Zhou et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Photochemistry: Recent Developments in Theory

(2020) Sebastian Mai et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

(2020) Sree Ganesh Balasubramani et al.   JOURNAL OF CHEMICAL PHYSICS

Minimal auxiliary basis set for time-dependent density functional theory and comparison with tight-binding approximations: Application to silver nanoparticles

(2020) Giulia Giannone et al.   JOURNAL OF CHEMICAL PHYSICS

Real‐time time‐dependent density functional theory using density fitting and the continuous fast multipole method

(2020) Carolin Müller et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A new release of MOPAC incorporating the INDO /S semiempirical model with CI excited states

(2020) Rebecca L. M. Gieseking   JOURNAL OF COMPUTATIONAL CHEMISTRY

Reduced-Scaling Approach for Configuration Interaction Singles and Time-Dependent Density Functional Theory Calculations Using Hybrid Functionals

(2019) Dávid Mester et al.   Journal of Chemical Theory and Computation

Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores

(2019) Yihan Shao et al.   Journal of Chemical Theory and Computation

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

(2018) Xavier Blase et al.   CHEMICAL SOCIETY REVIEWS

Automatic Generation of Auxiliary Basis Sets

(2017) Georgi L. Stoychev et al.   Journal of Chemical Theory and Computation

Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases

(2016) Roberto Improta 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

Accelerating molecular property calculations with nonorthonormal Krylov space methods

(2016) Filipp Furche et al.   JOURNAL OF CHEMICAL PHYSICS

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

Implementation of the Bethe−Salpeter equation in the TURBOMOLE program

(2016) Katharina Krause et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Photoabsorption of Icosahedral Noble Metal Clusters: An Efficient TDDFT Approach to Large-Scale Systems

(2016) Oscar Baseggio et al.   Journal of Physical Chemistry C

Sublinear scaling for time-dependent stochastic density functional theory

(2015) Yi Gao et al.   JOURNAL OF CHEMICAL PHYSICS

A new time dependent density functional algorithm for large systems and plasmons in metal clusters

(2015) Oscar Baseggio et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Algorithms for Estimating the Absorption Spectrum within Linear Response TDDFT

(2015) Jiri Brabec et al.   Journal of Chemical Theory and Computation

Atomistic electrodynamics simulations of bare and ligand-coated nanoparticles in the quantum size regime

(2015) Xing Chen et al.   Nature Communications

Synthesis, characterization and photovoltaic properties of azadipyrromethene-based acceptors: effect of pyrrolic substituents

(2015) Wasana Senevirathna et al.   Journal of Materials Chemistry A

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

Linear-scaling time-dependent density-functional theory in the linear response formalism

(2013) T. J. Zuehlsdorff et al.   JOURNAL OF CHEMICAL PHYSICS

Quantitatively Correct UV-vis Spectrum of Ferrocene with TDB3LYP

(2013) Ulrike Salzner   Journal of Chemical Theory and Computation

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

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

Combined nonmetallic electronegativity equalisation and point–dipole interaction model for the frequency-dependent polarisability

(2013) Hans S. Smalø et al.   MOLECULAR PHYSICS

Semiempirical quantum-chemical methods

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

Linear-Scaling Time-Dependent Density Functional Theory Based on the Idea of “From Fragments to Molecule”

(2011) Fangqin Wu et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Property-optimized Gaussian basis sets for molecular response calculations

(2010) Dmitrij Rappoport et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Semiempirical evaluation of the global hardness of the atoms of 103 elements of the periodic table using the most probable radii as their size descriptors

(2009) Dulal C. Ghosh et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods

(2009) Florian Weigend et al.   JOURNAL OF CHEMICAL PHYSICS

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

(2009) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Molecular Mechanics Interaction Models for Optical Electronic Properties

(2009) Lasse Jensen et al.   Journal of Computational and Theoretical Nanoscience

Density fitting with auxiliary basis sets from Cholesky decompositions

(2009) Thomas Bondo Pedersen et al.   THEORETICAL CHEMISTRY ACCOUNTS

Turbo charging time-dependent density-functional theory with Lanczos chains

(2008) Dario Rocca et al.   JOURNAL OF CHEMICAL PHYSICS

The wave mechanical evaluation of the absolute radii of atoms

(2008) Dulal C. Ghosh et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes:  Conventional versus Long-Range Hybrids

(2007) Denis Jacquemin et al.   Journal of Chemical Theory and Computation