Related references
Note: Only part of the references are listed.Ground- and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality
Yann Damour et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023)
Cost-Effective Simulations of Vibrationally-Resolved Absorption Spectra of Fluorophores with Machine-Learning-Based Inhomogeneous Broadening
Elizaveta F. Petrusevich et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023)
Dissecting the ingredients of optimally tuned range-separated hybrid models for reliable description of non-adiabatic couplings
Tahereh Izadkhast et al.
JOURNAL OF CHEMICAL PHYSICS (2023)
OS100: A Benchmark Set of 100 Digitized UV-Visible Spectra and Derived Experimental Oscillator Strengths
Astrid S. Tarleton et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2022)
Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation Energies
Rudraditya Sarkar et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)
Benchmarking CASPT3 vertical excitation energies
Martial Boggio-Pasqua et al.
JOURNAL OF CHEMICAL PHYSICS (2022)
Ultrafast photo-induced processes in complex environments: The role of accuracy in excited-state energy potentials and initial conditions
Alessio Petrone et al.
CHEMICAL PHYSICS REVIEWS (2022)
Benchmarking CASPT3 vertical excitation energies
Martial Boggio-Pasqua et al.
JOURNAL OF CHEMICAL PHYSICS (2022)
Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments
Rudraditya Sarkar et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Mountaineering Strategy to Excited States: Highly Accurate Oscillator Strengths and Dipole Moments of Small Molecules
Amara Chrayteh et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Bicyclic Systems
Pierre-Francois Loos et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2021)
How accurate are EOM-CC4 vertical excitation energies?
Pierre-Francois Loos et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
The Quest for Highly Accurate Excitation Energies: A Computational Perspective
Pierre-Francois Loos et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory
Nanna Holmgaard List et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Unveiling the role of short-range exact-like exchange in the optimally tuned range-separated hybrids for fluorescence lifetime modeling
Mojtaba Alipour et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT
Khadiza Begam et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
General Density-Based Index to Analyze Charge Transfer Phenomena: From Models to Butterfly Molecules
Leon Huet et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
The Bouguer-Beer-Lambert Law: Shining Light on the Obscure
Thomas G. Mayerhoefer et al.
CHEMPHYSCHEM (2020)
Computational screen-out strategy for electrically pumped organic laser materials
Qi Ou et al.
NATURE COMMUNICATIONS (2020)
Photophysics of OLED Materials with Emitters Exhibiting Thermally Activated Delayed Fluorescence and Used in Hole/Electron Transporting Layer from Optimally Tuned Range-Separated Density Functional Theory
Mojtaba Alipour et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
Comparative dataset of experimental and computational attributes of UV/vis absorption spectra
Edward J. Beard et al.
SCIENTIFIC DATA (2019)
Dielectric Screening Meets Optimally Tuned Density Functionals
Leeor Kronik et al.
ADVANCED MATERIALS (2018)
Dipole moments of molecules with multi-reference character from optimally tuned range-separated density functional theory
Mojtaba Alipour
JOURNAL OF COMPUTATIONAL CHEMISTRY (2018)
Theoretical 0-0 Energies with Chemical Accuracy
Pierre-Francois Loos et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Fundamental Gaps of Condensed-Phase Organic Semiconductors from Single-Molecule Calculations using Polarization-Consistent Optimally Tuned Screened Range-Separated Hybrid Functionals
Srijana Bhandari et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Spin-State Energetics of Fe Complexes from an Optimally Tuned Range-Separated Hybrid Functional
Georgia Prokopiou et al.
CHEMISTRY-A EUROPEAN JOURNAL (2018)
Assessment of oscillator strengths with multiconfigurational short-range density functional theory for electronic excitations in organic molecules
Erik Donovan Hedegard
MOLECULAR PHYSICS (2017)
Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional
Iulia Emilia Brumboiu et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Accurate Electron Affinities and Orbital Energies of Anions from a Nonempirically Tuned Range-Separated Density Functional Theory Approach
Lindsey N. Anderson et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Charge transfer excitations in TDDFT: A ghost-hunter index
Marco Campetella et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)
Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?
Ricardo A. Mata et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)
Shedding Light on the Accuracy of Optimally Tuned Range-Separated Approximations for Evaluating Oxidation Potentials
Mojtaba Alipour et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2017)
Development of a Novel Index for Analysis of Electronically Excited States
Mojtaba Alipour et al.
CHEMPHYSCHEM (2017)
Assessment of the Accuracy of the Bethe-Salpeter (BSE/GW) Oscillator Strengths
Denis Jacquemin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Prediction of Excited-State Energies and Singlet Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn-Sham Approach
Diptarka Hait et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
First principles optimally tuned range-separated density functional theory for prediction of phosphorus-hydrogen spin-spin coupling constants
Mojtaba Alipour et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Rational Improvement of Molar Absorptivity Guided by Oscillator Strength: A Case Study with Furoindolizine-Based Core Skeleton
Youngjun Lee et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)
Tuning Range-Separated Density Functional Theory for Photocatalytic Water Splitting Systems
Olga S. Bokareva et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
The Importance of Short- and Long-Range Exchange on Various Excited State Properties of DNA Monomers, Stacked Complexes, and Watson-Crick Pairs
Alexandra E. Raeber et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Reliable Prediction with Tuned Range-Separated Functionals of the Singlet-Triplet Gap in Organic Emitters for Thermally Activated Delayed Fluorescence
Haitao Sun et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
0-0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds
Denis Jacquemin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Absorption and Emission Spectral Shapes of a Prototype Dye in Water by Combining Classical/Dynamical and Quantum/Static Approaches
Alessio Petrone et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory
Sivan Refaely-Abramson et al.
PHYSICAL REVIEW B (2015)
Delocalization Error and Functional Tuning in Kohn-Sham Calculations of Molecular Properties
Jochen Autschbach et al.
ACCOUNTS OF CHEMICAL RESEARCH (2014)
Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy
Ciro A. Guido et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals
Barry Moore et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional
David A. Egger et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Benchmarking Coupled Cluster Methods on Valence Singlet Excited States
Daniel Kannar et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0-0 Electronic Excitation Energies
Denis Jacquemin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Excited State Geometries and Vertical Emission Energies of Solvated Dyes for DSSC: A PCM/TD-DFT Benchmark Study
Caterina Bernini et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Electronic Energy Gaps for π-Conjugated Oligomers and Polymers Calculated with Density Functional Theory
Haitao Sun et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
omega B97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
Narbe Mardirossian et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Experimental and theoretical electronic structure of quinacridone
Daniel Lueftner et al.
PHYSICAL REVIEW B (2014)
TD-DFT benchmarks: A review
Adele D. Laurent et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)
Using optimally tuned range separated hybrid functionals in ground-state calculations: Consequences and caveats
Andreas Karolewski et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
You-Sheng Lin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor
Ciro A. Guido et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
A Rational Design for Dye Sensitizer: Density Functional Theory Study on the Electronic Absorption Spectra of Organoimido-Substituted Hexamolybdates
Jing Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Molecular Design of UV-vis Absorption and Emission Properties in Organic Fluorophores: Toward Larger Bathochromic Shifts, Enhanced Molar Extinction Coefficients, and Greater Stokes Shifts
Xiaogang Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Long-range corrected hybrid meta-generalized-gradient approximations with dispersion corrections
You-Sheng Lin et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
Leeor Kronik et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Nonempirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases
Michael E. Foster et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Multiwfn: A multifunctional wavefunction analyzer
Tian Lu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient
Monika Srebro et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics
Roberto Peverati et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional
Sivan Refaely-Abramson et al.
PHYSICAL REVIEW LETTERS (2012)
Oscillator Strength: How Does TDDFT Compare to EOM-CCSD?
Marco Caricato et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
A Qualitative Index of Spatial Extent in Charge-Transfer Excitations
Tangui Le Bahers et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
Roberto Peverati et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
Tuned Range-Separated Hybrids in Density Functional Theory
Roi Baer et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 61 (2010)
Solvated Electron Extinction Coefficient and Oscillator Strength in High Temperature Water
Patrick M. Hare et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles
Tamar Stein et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
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
Mary A. Rohrdanz et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems
Vincenzo Barone et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules
Denis Jacquemin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
Tamar Stein et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Excitation energies in density functional theory: An evaluation and a diagnostic test
Michael J. G. Peach et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction
Mario R. Silva-Junior et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Jeng-Da Chai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Orbital-dependent density functionals: Theory and applications
Stephan Kummel et al.
REVIEWS OF MODERN PHYSICS (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Assessment of time-dependent density functional schemes for computing the oscillator strengths of benzene, phenol, aniline, and fluorobenzene
Masanori Miura et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter
Jong-Won Song et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution
Roberto Improta et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Single-reference ab initio methods for the calculation of excited states of large molecules
A Dreuw et al.
CHEMICAL REVIEWS (2005)
Quantum mechanical continuum solvation models
J Tomasi et al.
CHEMICAL REVIEWS (2005)
Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn-Sham method
M Kamiya et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn-Sham method
Muneaki Kamiya et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models
R Cammi et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (2004)
Long-range-short-range separation of the electron-electron interaction in density-functional theory
J Toulouse et al.
PHYSICAL REVIEW A (2004)
Gauge invariance of oscillator strengths in the approximate coupled cluster triples model CC3
F Pawlowski et al.
CHEMICAL PHYSICS LETTERS (2004)
A long-range-corrected time-dependent density functional theory
Y Tawada et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
JM Tao et al.
PHYSICAL REVIEW LETTERS (2003)
Time-dependent density functional theory for molecules in liquid solutions
M Cossi et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
A long-range correction scheme for generalized-gradient-approximation exchange functionals
H Iikura et al.
JOURNAL OF CHEMICAL PHYSICS (2001)