Collective many-body van der Waals interactions in molecular systems.
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Application of information theory to a three-body coarse-grained representation of proteins in the PDB: insights into the structural and evolutionary roles of residues in protein structure.Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem.Signature properties of water: Their molecular electronic originsvan der Waals interactions at the nanoscale: the effects of nonlocalityTransferable coarse-grained potential for de novo protein folding and designRole of methyl-induced polarization in ion bindingElectronic excitations in molecular solids: bridging theory and experiment.Many-body dispersion effects in the binding of adsorbates on metal surfaces.van der Waals dispersion interactions in molecular materials: beyond pairwise additivity.Properties and reactivity of nucleic acids relevant to epigenomics, transcriptomics, and therapeutics.Adsorption of Organic Molecules to van der Waals Materials: Comparison of Fluorographene and Fluorographite with Graphene and Graphite.Toward transferable interatomic van der Waals interactions without electrons: the role of multipole electrostatics and many-body dispersion.On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.Heteroaromatic π-stacking energy landscapes.Van der Waals interactions in density functional theory by combining the quantum harmonic oscillator-model with localized Wannier functions.Many-body dispersion interactions from the exchange-hole dipole moment model.Communication: Understanding molecular representations in machine learning: The role of uniqueness and target similarity.Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals.Reliable prediction of three-body intermolecular interactions using dispersion-corrected second-order Møller-Plesset perturbation theory.Many-body dispersion interactions in molecular crystal polymorphism.Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations.A stretched conformation of DNA with a biological role?Explicitly correlated ring-coupled-cluster-doubles theory.Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning.Assessing the performance of density functional theory in optimizing molecular crystal structure parameters.Reliable DFT-based estimates of cohesive energies of organic solids: the anthracene crystal.Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H(+)vs. Ac-Lys-Ala19 + H(+) and the current reach of DFT.A biologically inspired attachable, self-standing nanofibrous membrane for versatile use in oil-water separation.Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials.Communication: Many-body stabilization of non-covalent interactions: Structure, stability, and mechanics of Ag3Co(CN)6 framework.Wavelike charge density fluctuations and van der Waals interactions at the nanoscale.Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol.Intra- and intermolecular dispersion interactions in [N]cycloparaphenylenes: do they influence their structural and electronic properties?Van der Waals coefficients beyond the classical shell model.Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions.Are dispersion corrections accurate outside equilibrium? A case study on benzene.Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy.Fourier series of atomic radial distribution functions: A molecular fingerprint for machine learning models of quantum chemical propertiesRole of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin CrystalBenchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene
P2860
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P2860
Collective many-body van der Waals interactions in molecular systems.
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年学术文章
@wuu
2012年学术文章
@zh-cn
2012年学术文章
@zh-hans
2012年学术文章
@zh-my
2012年学术文章
@zh-sg
2012年學術文章
@yue
2012年學術文章
@zh
2012年學術文章
@zh-hant
name
Collective many-body van der Waals interactions in molecular systems.
@ast
Collective many-body van der Waals interactions in molecular systems.
@en
type
label
Collective many-body van der Waals interactions in molecular systems.
@ast
Collective many-body van der Waals interactions in molecular systems.
@en
prefLabel
Collective many-body van der Waals interactions in molecular systems.
@ast
Collective many-body van der Waals interactions in molecular systems.
@en
P2860
P356
P1476
Collective many-body van der Waals interactions in molecular systems.
@en
P2093
Alexandre Tkatchenko
Robert A DiStasio
P2860
P304
14791-14795
P356
10.1073/PNAS.1208121109
P407
P577
2012-08-24T00:00:00Z