Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: dispersion, induction, and basis set superposition error
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Exploring Strong Interactions in Proteins with Quantum Chemistry and Examples of Their Applications in Drug DesignComparison of some dispersion-corrected and traditional functionals as applied to peptides and conformations of cyclohexane derivatives.The folding of acetyl(Ala)28NH2 and acetyl(Ala)40NH2 extended strand peptides into antiparallel β-sheets. A density functional theory study of β-sheets with β-turns.The interactions of phenylalanines in β-sheet-like structures from molecular orbital calculations using density functional theory (DFT), MP2, and CCSD(T) methodsCapping parallel β-sheets of acetyl(Ala)6NH2 with an acetyl(Ala)5ProNH2 can arrest the growth of the sheet, suggesting a potential for curtailing amyloid growth. An ONIOM and density functional theory study.Multi-conformer molecules in solutions: an NMR-based DFT/MP2 conformational study of two glucopyranosides of a vitamin E model compound.Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes.3c/4e [small sigma, Greek, circumflex]-type long-bonding competes with ω-bonding in noble-gas hydrides HNgY (Ng = He, Ne, Ar, Kr, Xe, Rn; Y = F, Cl, Br, I): a NBO/NRT perspective.Computational study on single molecular spectroscopy of tyrosin-glycine, tryptophane-glycine and glycine-tryptophane.Modeling the archetype cysteine protease reaction using dispersion corrected density functional methods in ONIOM-type hybrid QM/MM calculations; the proteolytic reaction of papain.Testing the CP-correction procedure with different DFT methods on H-bonding complexes of κ-carrabiose with water molecules.Nonlocal van der Waals functionals: the case of rare-gas dimers and solids.Tuning the van der Waals Interaction of Graphene with Molecules via Doping.Exploring short intramolecular interactions in alkylaromatic substrates.
P2860
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P2860
Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: dispersion, induction, and basis set superposition error
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2012 nî lūn-bûn
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2012年の論文
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2012年学术文章
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2012年学术文章
@zh-cn
2012年学术文章
@zh-hans
2012年学术文章
@zh-my
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@zh-sg
2012年學術文章
@yue
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@zh-hant
name
Comparison of some dispersion- ...... basis set superposition error
@ast
Comparison of some dispersion- ...... basis set superposition error
@en
type
label
Comparison of some dispersion- ...... basis set superposition error
@ast
Comparison of some dispersion- ...... basis set superposition error
@en
prefLabel
Comparison of some dispersion- ...... basis set superposition error
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Comparison of some dispersion- ...... basis set superposition error
@en
P2093
P2860
P356
P1476
Comparison of some dispersion- ...... basis set superposition error
@en
P2093
Dipankar Roy
J J Dannenberg
Neepa T Maitra
P2860
P304
P356
10.1063/1.4755990
P407
P577
2012-10-01T00:00:00Z