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High-resolution structures of cholesterol oxidase in the reduced state provide insights into redox stabilizationEvolution of DFT studies in view of a scientometric perspectiveHeats of formation of platonic hydrocarbon cages by means of high-level thermochemical proceduresA computationally efficient double hybrid density functional based on the random phase approximation.An extended N-H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase.London dispersion in molecular chemistry--reconsidering steric effects.Assessment of density functionals for computing thermodynamic properties of lanthanide complexes.Dissecting the accountability of parameterized and parameter-free single-hybrid and double-hybrid functionals for photophysical properties of TADF-based OLEDs.Good Computational Practice in the Assignment of Absolute Configurations by TDDFT Calculations of ECD Spectra.Ionization potential optimized double-hybrid density functional approximations.The Virtual Multifrequency Spectrometer: a new paradigm for spectroscopy.Computational insights for the hydride transfer and distinctive roles of key residues in cholesterol oxidase.Trapping the δ Isomer of the Polyoxometalate-Based Keggin Cluster with a Tripodal Ligand.Computational Chemistry: The Fate of Current Methods and Future Challenges.Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionals.W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods.CuH-Catalysed Hydroamination of Styrene with Hydroxylamine Esters: A Coupled Cluster Scrutiny of Mechanistic Pathways.Quadratic integrand double-hybrid made spin-component-scaled.Computerchemie: das Schicksal aktueller Methoden und zukünftige HerausforderungenThe INV24 test set: how well do quantum-chemical methods describe inversion and racemization barriers?Comment on “Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0” [J. Chem. Phys. 136, 174103 (2012)]
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description
im Juli 2014 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в липні 2014
@uk
name
Double-hybrid density functionals
@en
Double-hybrid density functionals
@nl
type
label
Double-hybrid density functionals
@en
Double-hybrid density functionals
@nl
prefLabel
Double-hybrid density functionals
@en
Double-hybrid density functionals
@nl
P2860
P356
P1476
Double-hybrid density functionals
@en
P2093
Lars Goerigk
Stefan Grimme
P2860
P304
P356
10.1002/WCMS.1193
P577
2014-07-25T00:00:00Z