Dispersion-Corrected Mean-Field Electronic Structure Methods.
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Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT StudyCommunication: Physical origins of ionization potential shifts in mixed carboxylic acids and water complexes.Toward Accurate Adsorption Energetics on Clay Surfaces.SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals.Dispersion Interactions and the Stability of Amine Dimers.Quantum mechanical force fields for condensed phase molecular simulations.Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal-Organic FrameworksAssessment of van der Waals inclusive density functional theory methods for layered electroactive materials.Adsorption of Organic Molecules to van der Waals Materials: Comparison of Fluorographene and Fluorographite with Graphene and Graphite.Lattice thermal expansion and anisotropic displacements in 𝜶-sulfur from diffraction experiments and first-principles theory.Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods.Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study.Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks.Powder diffraction and crystal structure prediction identify four new coumarin polymorphs.Sizing the role of London dispersion in the dissociation of all-meta tert-butyl hexaphenylethane.A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface.A First Principles Study of H₂ Adsorption on LaNiO₃(001) SurfacesOrganocatalytic Enantioselective Higher-Order Cycloadditions of in situ Generated Amino Isobenzofulvenes.Synthesis of Electron-Rich, Planarized Silicon(IV) Species and a Theoretical Analysis of Dimerizing Aminosilanes.Dispersion Forces, Disproportionation, and Stable High-Valent Late Transition Metal Alkyls.Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation.Tuning the inter-molecular charge transfer, second-order nonlinear optical and absorption spectra properties of a π-dimer under an external electric field.The nature of three-body interactions in DFT: Exchange and polarization effects.The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions.A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions.On the hydrogen activation by frustrated Lewis pairs in the solid state: benchmark studies and theoretical insights.On Atoms-in-Molecules Energies from Kohn-Sham Calculations.Computational Chemistry: The Fate of Current Methods and Future Challenges.Quantitative probing of subtle interactions among H-bonds in alpha hydroxy carboxylic acid complexes.Evaluation of DFT-D3 dispersion corrections for various structural benchmark sets.Weak Supramolecular Interactions Governing Parallel and Antiparallel DNA Quadruplexes: Insights from Large-Scale Quantum Mechanics Analysis of Experimentally Derived Models.A general intermolecular force field based on tight-binding quantum chemical calculations.Polymer Segments at the Folding Limit: Raman Scattering for the Diglyme Benchmark.The Fractional Occupation Number Weighted Density as a Versatile Analysis Tool for Molecules with a Complicated Electronic Structure.Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain-Based Local Pair Natural Orbital Coupled Cluster Study.Intramolecular interactions in sterically crowded hydrocarbon molecules.Impact of dispersion forces on the atomic structure of a prototypical network-forming disordered system: The case of liquid GeSe2.Extension of the D3 dispersion coefficient model.Pancake Bond Orders of a Series of π-Stacked Triangulene Radicals.Manganese(I)-Catalyzed Dispersion-Enabled C-H/C-C Activation.
P2860
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P2860
Dispersion-Corrected Mean-Field Electronic Structure Methods.
description
2016 nî lūn-bûn
@nan
2016年の論文
@ja
2016年論文
@yue
2016年論文
@zh-hant
2016年論文
@zh-hk
2016年論文
@zh-mo
2016年論文
@zh-tw
2016年论文
@wuu
2016年论文
@zh
2016年论文
@zh-cn
name
Dispersion-Corrected Mean-Field Electronic Structure Methods.
@en
type
label
Dispersion-Corrected Mean-Field Electronic Structure Methods.
@en
prefLabel
Dispersion-Corrected Mean-Field Electronic Structure Methods.
@en
P2093
P1433
P1476
Dispersion-Corrected Mean-Field Electronic Structure Methods.
@en
P2093
Andreas Hansen
Jan Gerit Brandenburg
Stefan Grimme
P304
P356
10.1021/ACS.CHEMREV.5B00533
P577
2016-04-14T00:00:00Z