Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing

Keywords

Thermochemistry, Mixing (physics), Statistical physics, Density functional theory, Simple (philosophy)

References

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Cited by

• Density functional study of alpha-CrCl2: Structural, electronic, and magnetic propertiesAndreas Hermann, Brian Vest, Peter Schwerdtfeger — 2006
• Ring opening of the cyclobutane in a thymine dimer radical anion.Chryssostomos Chatgilialoglu, Maurizio Guerra, Panagiotis Kaloudis — 2007
• Effect of temperature on the EPR properties of a rhamnose alkoxy radical: a DFT molecular dynamics study.Sentob Saragosti — 2008
• Performance of density functional theory for 3d transition metal-containing complexes: utilization of the correlation consistent basis sets.José Manuel Sánchez Ron — 2009
• Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes.G.G. Arushanov — 2009
• Communication: rationale for a new class of double-hybrid approximations in density-functional theory.H. P. Kirchner, J. Seretsky — 2011
• Conformation-dependent ˙OH/H2O2 hydrogen abstraction reaction cycles of Gly and Ala residues: a comparative theoretical study.Antonio Machado Carrillo — 2012
• Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties.克介 佐竹, 馨 梅山 — 2012
• Theoretical study of Au(n)V-CO, n = 1-14: the dopant vanadium enhances CO adsorption on gold clusters.Ming-Hsing Chiu, Wenzhong Jiang — 2012
• A quantum mechanical "jack in the box": rapid rearrangement of a tetrahedryl-tetrahedrane via heavy atom tunneling.D.P. Ivanov, Г. Н. Попков, V. S. Strelkov — 2014
• Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method.Santiago Auserón — 2015
• Include dispersion in quantum chemical modeling of enzymatic reactions: the case of isoaspartyl dipeptidase.昭典 田口 — 2015
• Benchmark Database for Ylidic Bond Dissociation Energies and Its Use for Assessments of Electronic Structure Methods.Margee Hume, Janet R. McColl‐Kennedy — 2012
• Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods.Лукашенко Марианна Анатольевна — 2009
• Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states.Josiah A. Bjorgaard, Kirill A. Velizhanin, Sergei Tretiak — 2016
• Esters with imidazo [1,5-c] quinazoline-3,5-dione ring spectral characterization and quantum-mechanical modelingMaría Magdalena Rossi — 2017
• Theoretical Investigation of Plutonium-Based Single-Molecule Magnets.Carlo Alberto Gaggioli, Laura Gagliardi — 2018
• A Combination of Pharmacophore-Based Virtual Screening, Structure-Based Lead Optimization, and DFT Study for the Identification of S. epidermidis TcaR InhibitorsПодшивалова Елена Алексеевна — 2022
• A Theoretical Study of Doping and the Hydration Process of Barium ZirconateMagnús Pór Benediktsson — 2013
• A periodic hybrid DFT approach (including dispersion) to MgCl2-supported Ziegler–Natta catalysts – 1: TiCl4 adsorption on MgCl2 crystal surfacesMaddalena D’Amore, Raffaele Credendino, Peter H. M. Budzelaar — 2012

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