Semiempirical GGA-type density functional constructed with a long-range dispersion correction.
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Understanding controls on interfacial wetting at epitaxial graphene: Experiment and theoryQM/MM molecular dynamics studies of metal binding proteinsQuantum entanglement in photoactive prebiotic systemsObservation of Binding and Rotation of Methane and Hydrogen within a Functional Metal-Organic Framework.The thermal and electrical properties of the promising semiconductor MXene Hf2CO2.Pressure dependence of electronic structure and superconductivity of the MnX (X = N, P, As, Sb)Superlubricity through graphene multilayers between Ni(111) surfacesCondensed Astatine: Monatomic and MetallicMolecular tweezers modulate 14-3-3 protein-protein interactionsThe Nature of Activated Non-classical Hydrogen Bonds: A Case Study on Acetylcholinesterase-Ligand ComplexesHigh-mobility transport anisotropy and linear dichroism in few-layer black phosphorus.Substituent effects on non-covalent interactions with aromatic rings: insights from computational chemistryEarly stages in the degradation of metal-organic frameworks in liquid water from first-principles molecular dynamicsSynthesis, structure and properties of decakis(phenylthio)corannuleneA multiscale approach to modelling drug metabolism by membrane-bound cytochrome P450 enzymesForming heterojunction: an effective strategy to enhance the photocatalytic efficiency of a new metal-free organic photocatalyst for water splittingEffect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT StudyNeutral and charged boron-doped fullerenes for CO2 adsorptionCopper active sites in biologyNoncovalent interactions of a benzo[a]pyrene diol epoxide with DNA base pairs: insight into the formation of adducts of (+)-BaP DE-2 with DNAAtomic Layering, Intermixing and Switching Mechanism in Ge-Sb-Te based Chalcogenide SuperlatticesStacking sequence and interlayer coupling in few-layer graphene revealed by in situ imaging.Gas Protection of Two-Dimensional Nanomaterials from High-Energy ImpactsCrystallographic and Dynamic Aspects of Solid-State NMR Calibration Compounds: Towards ab Initio NMR CrystallographyDensity functional study of molecular interactions in secondary structures of proteinsElectronic properties of MoS2/MoOx interfaces: Implications in Tunnel Field Effect Transistors and Hole ContactsElectronic and magnetic properties of H-terminated graphene nanoribbons deposited on the topological insulator Sb2Te3Isolation and evolution of labile sulfur allotropes via kinetic encapsulation in interactive porous networksAb Initio Calculation of Rate Constants for Molecule-Surface Reactions with Chemical AccuracyProton ordering in cubic ice and hexagonal ice; a potential new ice phase—XIcA Main Group Metal Sandwich: Five Lithium Cations Jammed Between Two Corannulene Tetraanion DecksTaking the Aromaticity out of Aromatic InteractionsStructural and electronic properties of epitaxial multilayer h-BN on Ni(111) for spintronics applications.Dynamical Dimension to the Hofmeister Series: Insights from First-Principles Simulations.Ab initio H2O in realistic hydrophilic confinement.Electronic, Dielectric, and Plasmonic Properties of Two-Dimensional Electride Materials X2N (X=Ca, Sr): A First-Principles Study.Intervalley scattering by acoustic phonons in two-dimensional MoS2 revealed by double-resonance Raman spectroscopyUnusual lattice vibration characteristics in whiskers of the pseudo-one-dimensional titanium trisulfide TiS3.Quality Assessment of Predicted Protein Models Using Energies Calculated by the Fragment Molecular Orbital Method.Conformational analysis of a nitroxide side chain in an α-helix with density functional theory.
P2860
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P2860
Semiempirical GGA-type density functional constructed with a long-range dispersion correction.
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年学术文章
@wuu
2006年学术文章
@zh
2006年学术文章
@zh-cn
2006年学术文章
@zh-hans
2006年学术文章
@zh-my
2006年学术文章
@zh-sg
2006年學術文章
@yue
2006年學術文章
@zh-hant
name
Semiempirical GGA-type density ...... g-range dispersion correction.
@en
Semiempirical GGA-type density ...... g-range dispersion correction.
@nl
type
label
Semiempirical GGA-type density ...... g-range dispersion correction.
@en
Semiempirical GGA-type density ...... g-range dispersion correction.
@nl
prefLabel
Semiempirical GGA-type density ...... g-range dispersion correction.
@en
Semiempirical GGA-type density ...... g-range dispersion correction.
@nl
P356
P1476
Semiempirical GGA-type density ...... g-range dispersion correction.
@en
P2093
Stefan Grimme
P304
P356
10.1002/JCC.20495
P577
2006-11-01T00:00:00Z