Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase.
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Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error SourcesUnveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH2F2)2 and (SO2)2.A computationally efficient double hybrid density functional based on the random phase approximation.An extended N-H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase.Binding of nucleobases with graphene and carbon nanotube: a review of computational studies.Good Computational Practice in the Assignment of Absolute Configurations by TDDFT Calculations of ECD Spectra.Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?The thermochemistry of london dispersion-driven transition metal reactions: getting the 'right answer for the right reason'.Characterization of B-H agostic compounds involved in the dehydrogenation of amine-boranes by group 4 metallocenes.Reliable vibrational wavenumbers for C=O and N-H stretchings of isolated and hydrogen-bonded nucleic acid bases.Multi-conformer molecules in solutions: an NMR-based DFT/MP2 conformational study of two glucopyranosides of a vitamin E model compound.DNA-protein π-interactions in nature: abundance, structure, composition and strength of contacts between aromatic amino acids and DNA nucleobases or deoxyribose sugar.CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study.Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs.Structural features of the carbon-sulfur chemical bond: a semi-experimental perspective.Substitution effect and effect of axle's flexibility at (pseudo-)rotaxanes.Cold Snapshot of a Molecular Rotary Motor Captured by High-Resolution Rotational Spectroscopy.Spin projection with double hybrid density functional theory.A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions.On the inclusion of post-MP2 contributions to double-hybrid density functionals.Evaluation of DFT-D3 dispersion corrections for various structural benchmark sets.Implementation of nuclear gradients of range-separated hybrid density functionals and benchmarking on rotational constants for organic molecules.Adsorption-induced changes of intramolecular optical transitions: PTCDA/NaCl and PTCDA/KCl.Conformational transformations of sulfur-containing rings: 2-methyltetrahydrothiophene gas-phase structures.Screened exchange hybrid density functional for accurate and efficient structures and interaction energies.Intra- and intermolecular dispersion interactions in [N]cycloparaphenylenes: do they influence their structural and electronic properties?Rotational Spectrum and Conformational Analysis of N-Methyl-2-Aminoethanol: Insights into the Shape of Adrenergic Neurotransmitters.Problems, successes and challenges for the application of dispersion-corrected density-functional theory combined with dispersion-based implicit solvent models to large-scale hydrophobic self-assembly and polymorphismDouble-hybrid density functionals
P2860
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P2860
Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase.
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2013 nî lūn-bûn
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name
Effects of London dispersion c ...... ic molecules in the gas phase.
@en
Effects of London dispersion c ...... ic molecules in the gas phase.
@nl
type
label
Effects of London dispersion c ...... ic molecules in the gas phase.
@en
Effects of London dispersion c ...... ic molecules in the gas phase.
@nl
prefLabel
Effects of London dispersion c ...... ic molecules in the gas phase.
@en
Effects of London dispersion c ...... ic molecules in the gas phase.
@nl
P2860
P356
P1476
Effects of London dispersion c ...... ic molecules in the gas phase.
@en
P2093
Marc Steinmetz
Stefan Grimme
P2860
P304
16031-16042
P356
10.1039/C3CP52293H
P407
P577
2013-08-21T00:00:00Z