Related references
Note: Only part of the references are listed.Time-Dependent Density Functional Theory Study of Copper(II) Oxo Active Sites for Methane-to-Methanol Conversion in Zeolites
Kevin Curtis et al.
INORGANIC CHEMISTRY (2021)
A Simple Range-Separated Double-Hybrid Density Functional Theory for Excited States
David Mester et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Global double hybrids do not work for charge transfer: A comment on Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states
Marcos Casanova-Paez et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2021)
Reaction Mechanisms of the Degradation of Fluoroethylene Carbonate, an Additive of Lithium-Ion Batteries, Unraveled by Radiation Chemistry
Marin Puget et al.
CHEMISTRY-A EUROPEAN JOURNAL (2021)
Methane C-H Activation by [Cu2O]2+ and [Cu3O3]2+ in Copper-Exchanged Zeolites: Computational Analysis of Redox Chemistry and X-ray Absorption Spectroscopy
Olabisi Suleiman et al.
INORGANIC CHEMISTRY (2021)
Reference Energies for Intramolecular Charge-Transfer Excitations
Pierre-Francois Loos et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals
Eric Bremond et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2021)
Exploring Avenues beyond Revised DSD Functionals: I. Range Separation, with xDSD as a Special Case
Golokesh Santra et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2021)
Analysis of Recent BLYP- and PBE-Based Range-Separated Double-Hybrid Density Functional Approximations for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
Asim Najibi et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2021)
Role of hydrogen bond alternation and charge transfer states in photoactivation of the Orange Carotenoid Protein
Igor A. Yaroshevich et al.
COMMUNICATIONS BIOLOGY (2021)
Copper-Oxo Active Sites for Methane C-H Activation in Zeolites: Molecular Understanding of Impact of Methane Hydroxylation on UV-Vis Spectra
Olajumoke Adeyiga et al.
INORGANIC CHEMISTRY (2021)
Spin-Opposite-Scaled Range-Separated Exchange Double-Hybrid Models (SOS-RSX-DHs): Marriage Between DH and RSX/SOS-RSX Is Not Always a Happy Match
Mojtaba Alipour et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Spin-Scaled Range-Separated Double-Hybrid Density Functional Theory for Excited States
David Mester et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Exploring Avenues beyond Revised DSD Functionals: II. Random-Phase Approximation and Scaled MP3 Corrections
Golokesh Santra et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2021)
A new perspective for evaluating the photoelectric performance of organic-inorganic hybrid perovskites based on the DFT calculations of excited states
Zhengyang Gao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)
Organic molecules with inverted gaps between first excited singlet and triplet states and appreciable fluorescence rates
Robert Pollice et al.
MATTER (2021)
The Trip to the Density Functional Theory Zoo Continues: Making a Case for Time-Dependent Double Hybrids for Excited-State Problems
Lars Goerigk et al.
AUSTRALIAN JOURNAL OF CHEMISTRY (2021)
Empirical Double-Hybrid Density Functional Theory: A 'Third Way' in Between WFT and DFT
Jan M. L. Martin et al.
ISRAEL JOURNAL OF CHEMISTRY (2020)
Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states
Alistar Ottochian et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2020)
Nonempirical (double-hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation
Laura Hernandez-Martinez et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2020)
Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals
Pierre-Francois Loos et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Assessing the Tamm-Dancoff approximation, singlet-singlet, and singlet-triplet excitations with the latest long-range corrected double-hybrid density functionals
Marcos Casanova-Paez et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Range-separated hybrid density functionals made simple
Eric Bremond et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4
Golokesh Santra et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
ωB2PLYP and ωB2GPPLYP: The First Two Double-Hybrid Density Functionals with Long-Range Correction Optimized for Excitation Energies
Marcos Casanova-Paez et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Liquid Crystallinity as a Self-Assembly Motif for High-Efficiency, Solution-Processed, Solid-State Singlet Fission Materials
Saghar Masoomi-Godarzi et al.
ADVANCED ENERGY MATERIALS (2019)
Structural peculiarities of keto-carotenoids in water-soluble proteins revealed by simulation of linear absorption
Roman Y. Pishchalnikov et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Software update: the ORCA program system, version 4.0
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Survival of the most transferable at the top of Jacob's ladder: Defining and testing the ωB97M(2) double hybrid density functional
Narbe Mardirossian et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
A general range-separated double-hybrid density-functional theory
Cairedine Kalai et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Range-Separated Double-Hybrid Functional from Nonempirical Constraints
Eric Bremond et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks
Pierre-Francois Loos et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Theoretical 0-0 Energies with Chemical Accuracy
Pierre-Francois Loos et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?
Nisha Mehta et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Solution-Processable, Solid State Donor-Acceptor Materials for Singlet Fission
Saghar Masoomi-Godarzi et al.
ADVANCED ENERGY MATERIALS (2018)
An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation
Tonatiuh Rangel et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases
Eric Bremond et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Development of a TDDFT-Based Protocol with Local Hybrid Functionals for the Screening of Potential Singlet Fission Chromophores
Robin Grotjahn et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Time-Dependent Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling
Tobias Schwabe et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Is the Bethe-Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD
Denis Jacquemin et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
Lars Goerigk et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Quadratic integrand double-hybrid made spin-component-scaled
Eric Bremond et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Low-Lying ππ* States of Heteroaromatic Molecules: A Challenge for Excited State Methods
Antonio Prlj et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
A Local CC2 and TDA-DFT Double Hybrid Study on BODIPY/aza-BODIPY Dimers as Heavy Atom Free Triplet Photosensitizers for Photodynamic Therapy Applications
Mohammad R. Momeni et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2016)
Describing excited states of [n] cycloparaphenylenes by hybrid and double-hybrid density functionals: from isolated to weakly interacting molecules
J. C. Sancho-Garcia et al.
THEORETICAL CHEMISTRY ACCOUNTS (2016)
On the performance of time-dependent double-hybrid density functionals for description of absorption and emission spectra of heteroaromatic compounds
Mojtaba Alipour
THEORETICAL CHEMISTRY ACCOUNTS (2016)
Captodatively Stabilized Biradicaloids as Chromophores for Singlet Fission
Jin Wen et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)
Double Hybrid Density-Functional Theory Using the Coulomb-Attenuating Method
Yann Cornaton et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2014)
Communication: Double-hybrid functionals from adiabatic-connection: The QIDH model
Eric Bremond et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Double-hybrid density functionals
Lars Goerigk et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Application of recent double-hybrid density functionals to low-lying singlet-singlet excitation energies of large organic compounds
F. Di Meo et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functions
Erik Donovan Hedegard et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Spin-Component-Scaled Double Hybrids: An Extensive Search for the Best Fifth-Rung Functionals Blending DFT and Perturbation Theory
Sebastian Kozuch et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid Density Functional
Igor Ying Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)
On the triplet instability in TDDFT
Michael J. G. Peach et al.
MOLECULAR PHYSICS (2013)
Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional
Jeng-Da Chai et al.
CHEMICAL PHYSICS LETTERS (2012)
Benchmarking the performance of time-dependent density functional methods
Sarom S. Leang et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT
Michael J. G. Peach et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
The ORCA program system
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Spin-component-scaled electron correlation methods
Stefan Grimme et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals
John S. Sears et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
The lowest singlet states of octatetraene revisited
Celestino Angeli et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Double-hybrid density-functional theory made rigorous
Kamal Sharkas et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Seeking for parameter-free double-hybrid functionals: The PBE0-DH model
Eric Bremond et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Double-Hybrid Density Functionals Provide a Balanced Description of Excited 1La and 1Lb States in Polycyclic Aromatic Hydrocarbons
Lars Goerigk et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO
K. Lopata et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Electronic Excitations of Simple Cyanine Dyes: Reconciling Density Functional and Wave Function Methods
Robert Send et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Time-Dependent Density-Functional Description of the 1La State in Polycyclic Aromatic Hydrocarbons: Charge-Transfer Character in Disguise?
Ryan M. Richard et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
Lars Goerigk et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections
Sebastian Kozuch et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
Lars Goerigk et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Identification of Thiazolidinones Spiro-Fused to Indolin-2-ones as Potent and Selective Inhibitors of the Mycobacterium tuberculosis Protein Tyrosine Phosphatase B
Viktor V. Vintonyak et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2010)
Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes
Lars Goerigk et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction
Sebastian Kozuch et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Long-range corrected double-hybrid density functionals
Jeng-Da Chai et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Calculation of Electronic Circular Dichroism Spectra with Time-Dependent Double-Hybrid Density Functional Theory
Lars Goerigk et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals
Lars Goerigk et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Quantum Chemical Investigation of Exciton Coupling: Super-Molecular Calculations of a Merocyanine Dimer Aggregate
Lars Goerigk et al.
CHEMPHYSCHEM (2008)
Excitation energies in density functional theory: An evaluation and a diagnostic test
Michael J. G. Peach et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Systematic optimization of long-range corrected hybrid density functionals
Jeng-Da Chai et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
Marko Schreiber et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Performance of the density functional theory/multireference configuration interaction method on electronic excitation of extended π-systems
Christel M. Marian et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Semiempirical double-hybrid density functional with improved description of long-range correlation
Tobias Benighaus et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics
Amir Karton et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states
Arnim Hellweg et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Double-hybrid density functional theory for excited electronic states of molecules
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Scaled second-order perturbation corrections to configuration interaction singles: Efficient and reliable excitation energy methods
Young Min Rhee et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Singlet fission for dye-sensitized solar cells: Can a suitable sensitizer be found?
Irina Paci et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Semiempirical hybrid density functional with perturbative second-order correlation
S Grimme
JOURNAL OF CHEMICAL PHYSICS (2006)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Failure of time-dependent density functional theory for long-range charge-transfer excited states: The zincbacteriochlorin-bacterlochlorin and bacteriochlorophyll-spheroidene complexes
A Dreuw et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states
K Kowalski et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Scaled opposite-spin second order Moller-Plesset correlation energy: An economical electronic structure method
YS Jung et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Calculation of 0-0 excitation energies of organic molecules by CIS(D) quantum chemical methods
S Grimme et al.
CHEMICAL PHYSICS (2004)
Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn-Sham theory
DJ Tozer
JOURNAL OF CHEMICAL PHYSICS (2003)
A TDDFT study of the lowest excitation energies of polycyclic aromatic hydrocarbons
M Parac et al.
CHEMICAL PHYSICS (2003)
Improved second-order Moller-Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies
S Grimme
JOURNAL OF CHEMICAL PHYSICS (2003)
Substantial errors from time-dependent density functional theory for the calculation of excited states of large π systems
S Grimme et al.
CHEMPHYSCHEM (2003)
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
F Weigend et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
A long-range correction scheme for generalized-gradient-approximation exchange functionals
H Iikura et al.
JOURNAL OF CHEMICAL PHYSICS (2001)