A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

2004/07/01 by Takeshi Yanai, David P. Tew, David P Tew +2 · 125 citations
Physics and Astronomy · Biochemistry, Genetics and Molecular Biology · #Spectroscopy and Quantum Chemical Studies #Electron Spin Resonance Studies #Advanced Chemical Physics Studies

paper · doi:10.1016/j.cplett.2004.06.011

Citations

• On the parameterization of the local correlation functional. What is Becke-3-LYP?

Cited by

• NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
• Excited-state properties of functionalized corrole photosensitizers: Insights from ultrafast experiments and quantum mechanical calculations
• Aiming at an accurate prediction of vibrational and electronic spectra for medium‐to‐large molecules: An overview
• Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
• Photoinduced relaxation dynamics of nitrogen-capped silicon nanoclusters: a TD-DFT study
• Ultrafast Dynamics of Diketopyrrolopyrrole Dimers
• Conformational dynamics of the pyrene excimer
• Excited-State Properties of Molecular Solids from First Principles
• Tuned Range-Separated Hybrids in Density Functional Theory
• Spin-Consistency Constraints in Noncollinear Tensor TDA
• Production and spectroscopy of cold radioactive molecules
• The Amsterdam Modeling Suite
• Indeno[2,1‐<i>c</i>]fluorene Quasi[8]circulenes Through Intramolecular Cyclization
• Explaining and Fixing DFT Failures for Torsional Barriers
• Efficient and scalable wave function compression using corner hierarchical matrices
• Comparing the structures and photophysical properties of two charge transfer co-crystals
• Benchmarking Electronic-Structure Methods for the Description of Dark Transitions in Carbonyls at and Beyond the Franck–Condon Point
• Tuning Tetramethoxy‐acridiniums for Fluorophores and Organic Photoredox Catalysis
• Finding the best density functionals for water: benchmarking the forces
• Real-time time-dependent density functional theory simulations with range-separated hybrid functionals for periodic systems
• Exploring polymer classification with a hybrid single-photon quantum approach
• Towards Quantum Advantage in Chemistry
• CYCLO70: A New Challenging Pericyclic Benchmarking Set for Kinetics and Thermochemistry Evaluation
• Molecular Property Prediction: A Multilevel Quantum Interactions Modeling Perspective
• Sulfur-Bearing Cyclic Hydrocarbons in Space
• Tuning Domain-Based Charge Transfer in Organic Dyes: Impact of Heteroatom Doping on the π-Linker of Carbazole-Based Systems
• Benchmarking Hartree-Fock and DFT for Molecular Hyperpolarizability: Implications for Evolutionary Design
• Calculation and analysis of exciton couplings via a subsystem formulation of the GW-Bethe-Salpeter Equation
• Slater-Condon Rules and Spin-Orbit Couplings: 2-(2-(2,5-Dimethoxybenzylidene)hydrazineyl)-4-(trifluoromethyl)thiazole a test case
• Automated Workflow for Non-Empirical Wannier-Localized Optimal Tuning of Range-Separated Hybrid Functionals
• Implementation and benchmark of a long-range corrected functional in the\n density functional based tight-binding method
• Implicit solvent effects on the binding interactions of amines with CO2
• The Hidden Routes of DNA Photostability: Charge and Proton Transfer in Excited Cytosine–Guanine Tetramers
• Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic Orbitals
• Incorporating QM/MM molecular dynamics into the few-mode quantization approach for light-matter interactions in nanophotonic structures
• Exploring the ON/OFF nonlinear optical (NLO) response in tetracene-based chromophores: A DFT study on solvent and frequency-dependent NLO properties for switching applications
• Optical excitations in nanographenes from the Bethe-Salpeter equation and time-dependent density functional theory: absorption spectra and spatial descriptors
• Structural and electronic modulations of lytic polysaccharide monooxygenase (LPMO) upon chitin binding: insights from X-ray spectroscopy
• One‐Step Synthesis of a Pyrene Dimer with Intense Excimer Circularly Polarized Luminescence^†
• Unraveling the structure–property relationship of novel thiophene and furan‐fused cyclopentadienyl chromophores for nonlinear optical applications
• Conformation, hydration, and ligand exchange process of ruthenium nitrosyl complexes in aqueous solution: Free‐energy calculations by a combination of molecular‐orbital theories and different solvent models
• The Impact of Donor‐Orientation on the Emission Properties of Chlorinated Trityl Radicals
• UV–Vis Spectra of Carbonic Acid: Rationalizing Experimental Redshifts between Monomer and Bulk based on (H₂CO₃)_n Calculations
• Tuning luminescence in gold( <scp>i</scp> )-phosphine complexes: structural, photophysical, and theoretical insights
• The Best of Both Worlds: ΔDFT Describes Multiresonance TADF Emitters with Wave-Function Accuracy at Density-Functional Cost
• Multidirectional Charge Separation in Self‐Assembled Aggregates of Perylenebisimide‐Porphyrin Bola‐Supra‐Amphiphiles
• Modulating Bond Order and Aromaticity in Dual‐BN‐Bonded Dihydrophenazine for Multi‐Stimuli Responsiveness
• The optical response of aromatic cyclocarbons
• First Theoretical Framework of Triphenylamine–Dicyanovinylene-Based Nonlinear Optical Dyes: Structural Modification of π-Linkers
• Observation of Rayleigh Optical Activity for Chiral Molecules: A New Chiroptical Tool
• Assembly mechanism of PSII‐LHCII array from higher plants
• Computing L- and M-edge spectra using the DFT/CIS method with spin–orbit coupling
• Using an aromatic linker to optimize charge-resonance states, photodimerization and reversibility in covalent anthracene dimers
• Two-photon absorption of BODIPY, BIDIPY, GADIPY, and SBDIPY
• Engineering phase-frustration induced flat bands in an aza-triangulene covalent Kagome lattice
• Neural networks for neurocomputing circuits: a computational study of tolerance to noise and activation function non-uniformity when machine learning materials properties
• Torsional potentials of glyoxal, oxalyl halides and their thiocarbonyl derivatives: Challenges for popular density functional approximations
• Sequence-specific fluorescence turn-on arises from base pairing-templated tautomerism in the tricyclic cytidine analogue ^DEA tC
• An atomically precise Pt ₁₇ nanocluster: its electronic structure and high activity for the hydrogen evolution reaction
• Investigation of Symmetric and Nonsymmetric Dithienothiophene-dioxide Derivatives as Fluorescent Emitters for Luminescent Solar Concentrators
• Exploring long-range fluorine–carbon J-coupling for conformational analysis of deoxyfluorinated disaccharides: A combined computational and NMR study
• Non-linear light–matter interactions from the Bethe–Salpeter equation
• A benchmark study of dioxygen complexes based on coupled cluster and density functional theory
• Molecular Hyperpolarisability as a Screening Descriptor for Second-Order Nonlinear Optics in Ferroelectric Nematic Liquid Crystals
• Evaluation of the excited state dynamics, photophysical properties, and the influence of donor substitution in a donor-π-acceptor system
• Tuning optoelectronic properties of indandione-based D-A materials by malononitrile group acceptors: A DFT and TD-DFT approach
• Theoretical investigation of the effect of changing the auxiliary acceptor on the performance of organic D-A'-A dyes used as sensitizers in DSSCs
• Investigating PVC polymer–plasticizer interactions with atomistic MD simulations and potential of mean force calculations
• Excited-state dynamics of colloidal gold nanoshells functionalized with trimethoxysilylazachalcones
• Steering the luminescence of donor–acceptor materials by regioisomerism of triazole linkers
• Coupled-Cluster in Density Functional Theory Embedding Applied to Static Polarizabilities in Aqueous Environments
• Are Noncovalent C─H⋯ Au Bonds Comparable to C─H⋯ π Bonds? A Theoretical Perspective
• Excited state diabatization on the cheap using DFT: Photoinduced electron and hole transfer
• Structural Sensitivity without Chirality: Observation of Magnetic Raman Optical Activity outside Resonance
• Comprehensive structural insights into nitro-substituted azines as potential antioxidant additives for biodiesel
• Coral anthozoan-specific opsins employ a novel chloride counterion for spectral tuning
• Coral anthozoan-specific opsins employ a novel chloride counterion for spectral tuning
• A benchmark study of dioxygen complexes based on coupled cluster and density functional theory
• Acidobasic equilibria of inubosin derivatives studied by UV–Vis spectroscopy
• Kinetic Control and Trapping in the Supramolecular Polymerization of <i>m</i>‐Terphenyl Bis‐Urea Macrocycles
• Record-high hyperpolarizabilities in atomically precise single metal-doped silver nanoclusters
• Dispersion-corrected r2SCAN based double-hybrid functionals
• Thiourea-based multifunctional fluorescent materials: From metal and anion detection to antibacterial polymer films
• Chemi- and Bioluminescence of Cyclic Peroxides
• Which <i>ab initio</i> calculation methods describe the charge transfer in ionic liquid vapors? Case study on EMIM-OTF reveals the frontier orbitals and the ionization threshold
• Vibronic Reorganization Suppresses Salinixanthin-to-Retinal Energy Transfer in the Freshwater Kin4B8 Xanthorhodopsin
• OMNI-P2x universal neural network potential for excited-state simulations
• Optical spectra of small silver clusters with the Bethe-Salpeter formalism: a Reassessment
• Chemical and Conformational Control of the Spectroscopic Properties of Multi-Layer and Multi-Defect Carbon Dots
• TURBOMOLE: Modular program suite for <i>ab initio</i> quantum-chemical and condensed-matter simulations
• Ultrafast Solvent Dynamics Drives the Formation of the Hydrated Electron in Photoexcited Water
• Gold-Standard Chemical Database 137 (GSCDB137): A diverse set of accurate energy differences for assessing and developing density functionals
• Spatial extension of excitons in triphenylene based polymers given by range-separated functionals
• TheoDORE: A toolbox for a detailed and automated analysis of electronic excited state computations
• Conical Intersections Shed Light on Hot Carrier Cooling in Quantum Dots
• Emerging electro-optic molecular crystals for optoelectronic integration
• Status and Challenges of Density Functional Theory
• Circularly polarized luminescence in chiral materials
• Excited State Absorption Drives Low-Energy Optical Limiting in Oligothiophenes
• Neural Network Driven, Interactive Design for Nonlinear Optical Molecules Based on Group Contribution Method
• Generalized gradient approximation model exchange holes for range-separated hybrids. [europepmc]
• Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory. [europepmc]
• 0-0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds. [europepmc]
• Comparative Ab-Initio Study of Substituted Norbornadiene-Quadricyclane Compounds for Solar Thermal Storage. [europepmc]
• X-ray Absorption and Emission Spectroscopic Studies of [L2Fe2S2](n) Model Complexes: Implications for the Experimental Evaluation of Redox States in Iron-Sulfur Clusters. [europepmc]
• Excited-State Decay Paths in Tetraphenylethene Derivatives. [europepmc]
• 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. [europepmc]
• Anesthetic Alterations of Collective Terahertz Oscillations in Tubulin Correlate with Clinical Potency: Implications for Anesthetic Action and Post-Operative Cognitive Dysfunction. [europepmc]
• Terminal Electron-Proton Transfer Dynamics in the Quinone Reduction of Respiratory Complex I. [europepmc]
• Rationally designed azobenzene photoswitches for efficient two-photon neuronal excitation. [europepmc]
• Strategies for Design of Potential Singlet Fission Chromophores Utilizing a Combination of Ground-State and Excited-State Aromaticity Rules. [europepmc]
• TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations. [europepmc]
• Machine Learning for Absorption Cross Sections. [europepmc]
• Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods. [europepmc]
• XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions. [europepmc]
• Benchmarking Magnetizabilities with Recent Density Functionals. [europepmc]
• Twisted Intramolecular Charge Transfer (TICT) Controlled by Dimerization: An Overlooked Piece of the TICT Puzzle. [europepmc]
• Analysis of Conformational, Structural, Magnetic, and Electronic Properties Related to Antioxidant Activity: Revisiting Flavan, Anthocyanidin, Flavanone, Flavonol, Isoflavone, Flavone, and Flavan-3-ol. [europepmc]
• PEG-stabilized coaxial stacking of two-dimensional covalent organic frameworks for enhanced photocatalytic hydrogen evolution. [europepmc]
• Computational Insights on the Potential of Some NSAIDs for Treating COVID-19: Priority Set and Lead Optimization. [europepmc]
• Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. [europepmc]
• Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations. [europepmc]
• First principles study of electronic and nonlinear optical properties of A-D-π-A and D-A-D-π-A configured compounds containing novel quinoline-carbazole derivatives. [europepmc]
• Review on the QM/MM Methodologies and Their Application to Metalloproteins. [europepmc]
• Constitutional isomerism of the linkages in donor-acceptor covalent organic frameworks and its impact on photocatalysis. [europepmc]