Keyword

B3LYP

Description: B3LYP is a hybrid density functional used in quantum chemistry to calculate molecular structures, energies, and spectroscopic properties.

Primary topic: Advanced Chemical Physics Studies (50%)

OpenAlex ID: keywords/b3lyp

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

2004 · Takeshi Yanai, David P Tew, et al. · Chemical Physics Letters · 15,002

Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional

1999 · Matthias Ernzerhof, Gustavo E. Scuseria · The Journal of Chemical Physics · 5,504

A complete basis set model chemistry. VI. Use of density functional geometries and frequencies

1999 · J. A. Montgomery, M. J. Frisch, et al. · The Journal of Chemical Physics · 2,727

Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation

1997 · Larry A. Curtiss, Krishnan Raghavachari, et al. · The Journal of Chemical Physics · 2,131

Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules

2008 · Julian Tirado-Rives, William L. Jorgensen · Journal of Chemical Theory and Computation · 1,750

New Scale Factors for Harmonic Vibrational Frequencies Using the B3LYP Density Functional Method with the Triple-ζ Basis Set 6-311+G(d,p)

2005 · M. P. Andersson, P. Uvdal · The Journal of Physical Chemistry A · 1,662

Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies

2003 · Chang-Guo Zhan, Jeffrey A. Nichols, et al. · The Journal of Physical Chemistry A · 1,557

Adiabatic Connection for Kinetics

2000 · Benjamin J. Lynch, Patton L. Fast, et al. · The Journal of Physical Chemistry A · 1,509

Development and assessment of new exchange-correlation functionals

1998 · Fred A. Hamprecht, Aron J. Cohen, et al. · The Journal of Chemical Physics · 1,466

C RYSTAL14 : A program for theab initioinvestigation of crystalline solids

2014 · Roberto Dovesi, Roberto Orlando, et al. · International Journal of Quantum Chemistry · 1,268

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Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations

1996 · James B. Foresman, Todd A. Keith, et al. · The Journal of Physical Chemistry · 1,258

Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability

2007 · Tobias Schwabe, Stefan Grimme · Physical Chemistry Chemical Physics · 1,087

General Performance of Density Functionals

2007 · Sérgio Filipe Sousa, Pedro Alexandrino Fernandes, et al. · The Journal of Physical Chemistry A · 1,056

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

1997 · Roland H. Hertwig, Wolfram Koch · Chemical Physics Letters · 999

B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals

2007 · Bartolomeo Civalleri, Claudio M. Zicovich-Wilson, et al. · CrystEngComm · 918

Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions

2013 · Martin Walker, Andrew J. A. Harvey, et al. · The Journal of Physical Chemistry A · 866

Toward the Prediction of Magnetic Coupling in Molecular Systems: Hydroxo- and Alkoxo-Bridged Cu(II) Binuclear Complexes

1997 · Eliseo Ruiz, Pere Alemany, et al. · Journal of the American Chemical Society · 841

Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study

2003 · S Piskunov, E Heifets, et al. · Computational Materials Science · 824

Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods

2005 · Yan Zhao, Núria González-García, et al. · The Journal of Physical Chemistry A · 793

Assessment of Gaussian-3 and density functional theories for a larger experimental test set

2000 · Larry A. Curtiss, Krishnan Raghavachari, et al. · The Journal of Chemical Physics · 725

Hybrid functionals applied to extended systems

2008 · M Marsman, J Paier, et al. · Journal of Physics Condensed Matter · 704

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Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: Assessing the PW91 model

2001 · Seiji Tsuzuki, Hans P. Lüthi · The Journal of Chemical Physics · 703

A Unique Approach to Development of Near-Infrared Fluorescent Sensors for in Vivo Imaging

2012 · Lin Yuan, Weiying Lin, et al. · Journal of the American Chemical Society · 679

Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided?

2014 · Manoj K. Kesharwani, Brina Brauer, et al. · The Journal of Physical Chemistry A · 655

Accurate Band Gaps for Semiconductors from Density Functional Theory

2011 · Hai Xiao, Jamil Tahir-Kheli, et al. · The Journal of Physical Chemistry Letters · 645

Works count: 7,330

Citation count: 213,600