Complete basis set limit of Ab initio binding energies and geometrical parameters for various typical types of complexes.
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Accurate determination of the binding energy of the formic acid dimer: the importance of geometry relaxation.Intriguing Electrostatic Potential of CO: Negative Bond-ends and Positive Bond-cylindrical-surface.Theoretical studies of RNA catalysis: hybrid QM/MM methods and their comparison with MD and QM.Anisotropic charge distribution and anisotropic van der Waals radius leading to intriguing anisotropic noncovalent interactions.Phenylacetylene: a hydrogen bonding chameleon.Aromatic rings in chemical and biological recognition: energetics and structures.Ionization of pyridine: Interplay of orbital relaxation and electron correlation.Spectroscopic and Ab Initio Investigation of C-H⋅⋅⋅N Hydrogen-Bonded Complexes of Fluorophenylacetylenes: Frequency Shifts and Correlations.Ab initio investigation of benzene clusters: molecular tailoring approach.Analytic energy gradient in combined time-dependent density functional theory and polarizable force field calculation.Binary complexes of ammonia with phenylacetylenes: a combined experimental and computational approach to explore multiple minima on intermolecular potentials.The water-benzene interaction: insight from electronic structure theories.Disulfuric acid dissociated by two water molecules: ab initio and density functional theory calculations.Size-dependent conformational change in halogen-π interaction: from benzene to graphene.An assessment of the random-phase approximation functional and characteristics analysis for noncovalent cation-π interactions.Herringbone Pattern and CH-π Bonding in the Crystal Architecture of Linear Polycyclic Aromatic Hydrocarbons.Ab initio modelling of the anomeric and exo anomeric effects in 2-methoxytetrahydropyran and 2-methoxythiane corrected for intramolecular BSSE.Ab initio X(1)0(+) ground state potential curves of Pb···RG dimers (RG = He, Ne, Ar) including spin-orbit effects. Simulation of diffusion coefficients.Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol.Structures, energetics, vibrational spectra of NH4+ (H2O)(n=4,6) clusters: Ab initio calculations and first principles molecular dynamics simulations.Induction-Driven Stabilization of the Anion-π Interaction in Electron-Rich Aromatics as the Key to Fluoride Inclusion in Imidazolium-Cage ReceptorsEffects of an electric field on interaction of aromatic systemsInteractions of CO2 with various functional moleculesDynamics and structural changes of small water clusters on ionizationDifferences in structure, energy, and spectrum between neutral, protonated, and deprotonated phenol dimers: comparison of various density functionals with ab initio theoryDo N-heterocyclic aromatic rings prefer π-stacking?Nature of anion-templated π+–π+ interactionsThe origin of dips for the graphene-based DNA sequencing deviceWater trimer cationStructure, stability, thermodynamic properties and IR spectra of the protonated water cluster H+(H2O)9The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexesEvaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexesExplicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes
P2860
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P2860
Complete basis set limit of Ab initio binding energies and geometrical parameters for various typical types of complexes.
description
2008 nî lūn-bûn
@nan
2008年の論文
@ja
2008年学术文章
@wuu
2008年学术文章
@zh
2008年学术文章
@zh-cn
2008年学术文章
@zh-hans
2008年学术文章
@zh-my
2008年学术文章
@zh-sg
2008年學術文章
@yue
2008年學術文章
@zh-hant
name
Complete basis set limit of Ab ...... us typical types of complexes.
@en
Complete basis set limit of Ab ...... us typical types of complexes.
@nl
type
label
Complete basis set limit of Ab ...... us typical types of complexes.
@en
Complete basis set limit of Ab ...... us typical types of complexes.
@nl
prefLabel
Complete basis set limit of Ab ...... us typical types of complexes.
@en
Complete basis set limit of Ab ...... us typical types of complexes.
@nl
P2093
P2860
P356
P1476
Complete basis set limit of Ab ...... us typical types of complexes.
@en
P2093
Dong Young Kim
Dongwook Kim
Eun Cheol Lee
Han Myoung Lee
Kwang S Kim
Seung Kyu Min
P2860
P304
P356
10.1002/JCC.20880
P577
2008-06-01T00:00:00Z