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

1997/04/01 by Roland H. Hertwig, Wolfram Koch · 1,005 citations
Chemical Engineering · Chemistry · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Catalysis and Oxidation Reactions #Chemistry #Computational chemistry #Correlation #Density functional theory #Geometry #Hybrid functional #Mathematics #Physics #Statistical physics

paper · doi:10.1016/s0009-2614(97)00207-8

published in Chemical Physics Letters 268(5-6), 345-351 (Elsevier BV)

openalex publication_date 1997/04/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Cited by

• A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
• Synthesis, structure and optical limiting properties of organoruthenium–chalcogenide clusters
• Testing a Heterogeneous Polarizable Continuum Model against Exact Poisson Boundary Conditions
• Exploring the Influence of Chalcogens on Metalloporphyrins: A DFT Study
• Magnetic exchange couplings from noncollinear spin density functional perturbation theory
• Gradients for two-component quasirelativistic methods. Application to dihalogenides of element 116
• Predicting the UV-vis spectra of oxazine dyes. [europepmc]
• Performance of Møller-Plesset second-order perturbation theory and density functional theory in predicting the interaction between stannylenes and aromatic molecules. [europepmc]
• Synthesis and properties of fluorescent 4'-azulenyl-functionalized 2,2':6',2″-terpyridines. [europepmc]
• Electric dipole moments of the fluorescent probes Prodan and Laurdan: experimental and theoretical evaluations. [europepmc]
• Higher activation barriers can lift exothermic rate restrictions in electron transfer and enable faster reactions. [europepmc]
• Experimental Approaches and Computational Modeling of Rat Serum Albumin and Its Interaction with Piperine. [europepmc]
• Synthesis and Spectroscopic Analysis of Piperine- and Piperlongumine-Inspired Natural Product Scaffolds and Their Molecular Docking with IL-1β and NF-κB Proteins. [europepmc]
• An Antifungal Polycyclic Tetramate Macrolactam, Heat-Stable Antifungal Factor (HSAF), Is a Novel Oxidative Stress Modulator in Lysobacter enzymogenes. [europepmc]
• Structural insights of the conserved "priming loop" of hepatitis B virus pre-genomic RNA. [europepmc]
• Density Functional Theory and Molecular Docking Investigations of the Chemical and Antibacterial Activities for 1-(4-Hydroxyphenyl)-3-phenylprop-2-en-1-one. [europepmc]
• Performing Molecular Dynamics Simulations and Computing Hydration Free Energies on the B3LYP-D3(BJ) Potential Energy Surface with Adaptive Force Matching: A Benchmark Study with Seven Alcohols and One Amine. [europepmc]
• DFT, ADMET and Molecular Docking Investigations for the Antimicrobial Activity of 6,6'-Diamino-1,1',3,3'-tetramethyl-5,5'-(4-chlorobenzylidene)bis[pyrimidine-2,4(1H,3H)-dione]. [europepmc]
• The role of intermolecular interactions in stabilizing the structure of the nematic twist-bend phase. [europepmc]
• Electrochemical oxidation of resorcinol: mechanistic insights from experimental and computational studies. [europepmc]
• How Do Intermolecular Interactions Evolve at the Nematic to Twist-Bent Phase Transition? [europepmc]
• A General Picture of Cucurbit[8]uril Host-Guest Binding: Recalibrating Bonded Interactions. [europepmc]
• The Influence of Single Nucleotide Polymorphisms on Vitamin D Receptor Protein Levels and Function in Chronic Liver Disease. [europepmc]
• The Best Models of Bodipy's Electronic Excited State: Comparing Predictions from Various DFT Functionals with Measurements from Femtosecond Stimulated Raman Spectroscopy. [europepmc]
• Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities. [europepmc]
• Implementation and First Evaluation of Strong-Correlation-Corrected Local Hybrid Functionals for the Calculation of NMR Shieldings and Shifts. [europepmc]
• Comparing ANI-2x, ANI-1ccx neural networks, force field, and DFT methods for predicting conformational potential energy of organic molecules. [europepmc]
• Exploring the Therapeutic Potential of Petiveria alliacea L. Phytochemicals: A Computational Study on Inhibiting SARS-CoV-2's Main Protease (Mpro). [europepmc]
• Identification of a Cryptic Pocket in Methionine Aminopeptidase-II Using Adaptive Bandit Molecular Dynamics Simulations and Markov State Models. [europepmc]
• Identification of AChE targeted therapeutic compounds for Alzheimer's disease: an in-silico study with DFT integration. [europepmc]
• Probing the Framework Metal Dependent Properties of Actinide-Centered Polyoxoalkoxide Sandwich-Type Complexes. [europepmc]