Dispersion corrections to density functionals for water aromatic interactions.
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Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions.Probing substituent effects in aryl-aryl interactions using stereoselective Diels-Alder cycloadditions.A theoretical study of aqueous solvation of K comparing ab initio, polarizable, and fixed-charge models.Factors that distort the heme structure in Heme-Nitric Oxide/OXygen-Binding (H-NOX) protein domains. A theoretical studyThe multiple roles of histidine in protein interactions.Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules.Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic ChemistryA simplified model of local structure in aqueous proline amino acid revealed by first-principles molecular dynamics simulations.B-DNA Structure and Stability as Function of Nucleic Acid Composition: Dispersion-Corrected DFT Study of Dinucleoside Monophosphate Single and Double StrandsExploring energy landscapes: from molecular to mesoscopic systems.Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory.Accurate calculation of transport properties for organic molecular semiconductors with spin-component scaled MP2 and modern density functional theory methods.Enantiomeric discrimination of chiral organic salts by chiral aza-15-crown-5 ether with C 1 symmetry: experimental and theoretical approaches.Stereoselectivity in Oxyallyl-Furan 4+3 Cycloadditions: Control of Intermediate Conformations and Dispersive Stabilisation with Evans' Oxazolidinones.Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids.Assessment of density functionals with long-range and/or empirical dispersion corrections for conformational energy calculations of peptides.Hydration of cyanin dyes.Stacking of polycyclic aromatic hydrocarbons as prototype for graphene multilayers, studied using density functional theory augmented with a dispersion term.Exact exchange and Wilson-Levy correlation: a pragmatic device for studying complex weakly-bonded systems.An improved theoretical approach to the empirical corrections of density functional theory.Theoretical aspects of hydrolysis of peptide bonds by zinc metalloenzymes.Insight on the interaction of polychlorobiphenyl with nucleic acid-base.First-principles investigation of isomerization by proton transfer in beta-fumaric acid crystal.Assessment of Kohn-Sham density functional theory and Møller-Plesset perturbation theory for ionic liquids.Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: application to polycyclic aromatic hydrocarbon clusters.The water-benzene interaction: insight from electronic structure theories.Evaluating dispersion forces for optimization of van der Waals complexes using a non-empirical functional.Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs.Hydrogen-bonded acetic acid dimers: anharmonic coupling and linear infrared spectra studied with density-functional theory.Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme.A density-functional study on pi-aromatic interaction: benzene dimer and naphthalene dimer.Structural properties of liquid N-methylacetamide via ab initio, path integral, and classical molecular dynamics.Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution I: Acid and Base Coordinate and Charge Dynamics.Extension of the D3 dispersion coefficient model.A soft damping function for dispersion corrections with less overfitting.Properties of noncovalent tetraphenylporphine···C60 dyads as studied by different long-range and dispersion-corrected DFT functionals.Modelling excited states of weakly bound complexes with density functional theory.Assessment of density functional theory to calculate the phase transition pressure of ice.An ab initio molecular dynamics study on hydrogen bonds between water molecules.X-ray absorption spectra of water within a plane-wave Car-Parrinello molecular dynamics framework.
P2860
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P2860
Dispersion corrections to density functionals for water aromatic interactions.
description
2004 nî lūn-bûn
@nan
2004 թուականի Փետրուարին հրատարակուած գիտական յօդուած
@hyw
2004 թվականի փետրվարին հրատարակված գիտական հոդված
@hy
2004年の論文
@ja
2004年論文
@yue
2004年論文
@zh-hant
2004年論文
@zh-hk
2004年論文
@zh-mo
2004年論文
@zh-tw
2004年论文
@wuu
name
Dispersion corrections to density functionals for water aromatic interactions.
@ast
Dispersion corrections to density functionals for water aromatic interactions.
@en
Dispersion corrections to density functionals for water aromatic interactions.
@nl
type
label
Dispersion corrections to density functionals for water aromatic interactions.
@ast
Dispersion corrections to density functionals for water aromatic interactions.
@en
Dispersion corrections to density functionals for water aromatic interactions.
@nl
prefLabel
Dispersion corrections to density functionals for water aromatic interactions.
@ast
Dispersion corrections to density functionals for water aromatic interactions.
@en
Dispersion corrections to density functionals for water aromatic interactions.
@nl
P2860
P356
P1476
Dispersion corrections to density functionals for water aromatic interactions.
@en
P2093
Michele Parrinello
Urs Zimmerli
P2860
P304
P356
10.1063/1.1637034
P407
P577
2004-02-01T00:00:00Z