Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations.
about
Polarizable Atomic Multipole-based Molecular Mechanics for Organic MoleculesHydrogen bonds vs. π-stacking interactions in the p-aminophenolp-cresol dimer: an experimental and theoretical study.Interplay among Electrostatic, Dispersion, and Steric Interactions: Spectroscopy and Quantum Chemical Calculations of π-Hydrogen Bonded Complexes.Phenylacetylene: a hydrogen bonding chameleon.Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids.Stereodynamics and edge-to-face CH-π aromatic interactions in imino compounds containing heterocyclic rings.Amino acid analogues bind to carbon nanotube via π-π interactions: comparison of molecular mechanical and quantum mechanical calculations.An accurate benchmark description of the interactions between carbon dioxide and polyheterocyclic aromatic compounds containing nitrogen.Stacking of polycyclic aromatic hydrocarbons as prototype for graphene multilayers, studied using density functional theory augmented with a dispersion term.Dispersion-oriented soft interaction in a frustrated Lewis pair and the entropic encouragement effect in its formation.Stacking interactions of Ni(acac) chelates with benzene: calculated interaction energies.Influence of supramolecular structures in crystals on parallel stacking interactions between pyridine molecules.Parallel interactions at large horizontal displacement in pyridine-pyridine and benzene-pyridine dimers.Observation of exclusively π-stacked heterodimer of indole and hexafluorobenzene in the gas phase.Orbital-based insights into parallel-displaced and twisted conformations in π-π interactions.Geometries of stacking interactions between phenanthroline ligands in crystal structures of square-planar metal complexes.What are the preferred horizontal displacements of aromatic-aromatic interactions in proteins? Comparison with the calculated benzene-benzene potential energy surface.Electromers of the benzene dimer radical cation.A novel type of coordination mode of chloranilic acid leading to the formation of polymeric coordination ribbon in the series of mixed-ligand copper(II) complexes with 1,10-phenanthroline.Spectroscopic signatures of the carbon buckyonions C60@C180 and C60@C240: a dispersion-corrected DFT study.A pass too far: dissociation of internal energy selected paracyclophane cations, theory and experiment.Herringbone Pattern and CH-π Bonding in the Crystal Architecture of Linear Polycyclic Aromatic Hydrocarbons.Low-energy structures of benzene clusters with a novel accurate potential surface.Tractability gains in symmetry-adapted perturbation theory including coupled double excitations: CCD+ST(CCD) dispersion with natural orbital truncations.Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Møller-Plesset perturbation theory natural orbitals.Basis set consistent revision of the S22 test set of noncovalent interaction energies.The benzene⋯naphthalene complex: A more challenging system than the benzene dimer for newly developed computational methods.Dispersion-corrected Møller-Plesset second-order perturbation theory.Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions.Differences 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?Chelate ring stacking interactions in the supramolecular assemblies of Zn(ii)and Cd(ii) coordination compounds: a combined experimental and theoretical studyThe role of unconventional stacking interactions in the supramolecular assemblies of Hg(ii) coordination compoundsHighly correlated calculations using optimized virtual orbital space with controlled accuracy. Application to counterpoise corrected interaction energy calculationsA π-stacked phenylacetylene dimerThe calculation of intermolecular interaction energies
P2860
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P2860
Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations.
description
2008 nî lūn-bûn
@nan
2008年の論文
@ja
2008年論文
@yue
2008年論文
@zh-hant
2008年論文
@zh-hk
2008年論文
@zh-mo
2008年論文
@zh-tw
2008年论文
@wuu
2008年论文
@zh
2008年论文
@zh-cn
name
Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations.
@en
type
label
Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations.
@en
prefLabel
Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations.
@en
P2093
P50
P356
P1476
Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations.
@en
P2093
P304
P356
10.1021/CT800229H
P577
2008-11-01T00:00:00Z