A density-functional study on pi-aromatic interaction: benzene dimer and naphthalene dimer.
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An enumerative stepwise ansatz enables atomic-accuracy RNA loop modelingA benchmark comparison of σ/σ and π/π dispersion: the dimers of naphthalene and decalin, and coronene and perhydrocoronene.Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules.Accurate calculation of transport properties for organic molecular semiconductors with spin-component scaled MP2 and modern density functional theory methods.The role of stacking interactions in complexes of proteins with adenine and Guanine fragments of ligandsPolarizable empirical force field for aromatic compounds based on the classical drude oscillatorLong-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems.Effects of mercury(II) on structural properties, electronic structure and UV absorption spectra of a duplex containing thymine-mercury(II)-thymine nucleobase pairs.Subspace formulation of time-dependent density functional theory for large-scale calculations.Geometries of stacking interactions between phenanthroline ligands in crystal structures of square-planar metal complexes.Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: application to polycyclic aromatic hydrocarbon clusters.An efficient algorithm for the density-functional theory treatment of dispersion interactions.The inter-ring sigma/(pi/pi) covalent interactions of cyclodimes of benzenes.Core-excitation energy calculations with a long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP).Weakly bound PTCDI and PTCDA dimers studied by using MP2 and DFT methods with dispersion correction.Long-range corrected density functional study on weakly bound systems: balanced descriptions of various types of molecular interactions.Long-range corrected time-dependent density functional study on fluorescence of 4,4'-dimethylaminobenzonitrile.Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory.Long-range corrected functionals satisfy Koopmans' theorem: calculation of correlation and relaxation energies.Van der Waals density functional from multipole dispersion interactions.Benchmark calculations of the adsorption of aromatic molecules on graphene.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 compounds
P2860
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P2860
A density-functional study on pi-aromatic interaction: benzene dimer and naphthalene dimer.
description
2005 nî lūn-bûn
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2005年の論文
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2005年学术文章
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2005年学术文章
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2005年学术文章
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name
A density-functional study on ...... e dimer and naphthalene dimer.
@en
A density-functional study on ...... e dimer and naphthalene dimer.
@nl
type
label
A density-functional study on ...... e dimer and naphthalene dimer.
@en
A density-functional study on ...... e dimer and naphthalene dimer.
@nl
prefLabel
A density-functional study on ...... e dimer and naphthalene dimer.
@en
A density-functional study on ...... e dimer and naphthalene dimer.
@nl
P2860
P356
P1476
A density-functional study on ...... ne dimer and naphthalene dimer
@en
P2093
Takao Tsuneda
Takeshi Sato
P2860
P304
P356
10.1063/1.2011396
P407
P577
2005-09-01T00:00:00Z