A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems.
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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.High Affinity Macrocycle Threading by a Near-Infrared Croconaine Dye with Flanking Polymer ChainsSemiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.Perspective: Quantum mechanical methods in biochemistry and biophysics.Polydopamine and eumelanin molecular structures investigated with ab initio calculationsPredicting miscibility of binary liquids from small cluster QCE calculations.Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory.Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods.Paramagnetic spherical nanoparticles by the self-assembly of persistent trityl radicals.Predicting the Ionic Product of WaterRelative stability of different DNA guanine quadruplex stem topologies derived using large-scale quantum-chemical computations.Approaching the complete-basis limit with a truncated many-body expansion.Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase.Charged stacks of dithiin, diselenin, thianthrene and selenanthrene radical cations: long range multicenter bonds.A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0.Methoxy and Methyl Group Rotation: Solid-State NMR (1) H Spin-Lattice Relaxation, Electronic Structure Calculations, X-ray Diffractometry, and Scanning Electron Microscopy.Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C.Theoretical analysis of the binding of iron(III) protoporphyrin IX to 4-methoxyacetophenone thiosemicarbazone via DFT-D3, MEP, QTAIM, NCI, ELF, and LOL studies.Many-body expansion of the Fock matrix in the fragment molecular orbital method.d(A)3d(T)3 and d(G)3d(C)3 B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics.Fine-Tuning of Molecular Packing and Energy Level through Methyl Substitution Enabling Excellent Small Molecule Acceptors for Nonfullerene Polymer Solar Cells with Efficiency up to 12.54.Oxidized and Si-doped graphene: emerging adsorbents for removal of dioxane.Quantum Chemical Dissection of the Shortest P=O⋅⋅⋅I Halogen Bond: The Decisive Role of Crystal Packing Effects.Anharmonic effects in the quantum cluster equilibrium method.Testing the CP-correction procedure with different DFT methods on H-bonding complexes of κ-carrabiose with water molecules.Ab initio modelling of the anomeric and exo anomeric effects in 2-methoxytetrahydropyran and 2-methoxythiane corrected for intramolecular BSSE.Weakly bound PTCDI and PTCDA dimers studied by using MP2 and DFT methods with dispersion correction.Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol.Direct Evidence for the Origin of Bis-Gold Intermediates: Probing Gold Catalysis with Mass Spectrometry.Interactions of Biodegradable Ionic Liquids with a Model Naphthenic Acid.DFT study of CO2 and H2O co-adsorption on carbon models of coal surface.The same number of optimized parameters scheme for determining intermolecular interaction energies.DFT study of water adsorption on lignite molecule surface.Polytwistane.Exploring short intramolecular interactions in alkylaromatic substrates.Screened exchange hybrid density functional for accurate and efficient structures and interaction energies.Efficient evaluation of atom tunneling combined with electronic structure calculations.Connecting Classical QSAR and LERE Analyses Using Modern Molecular Calculations, LERE-QSAR (VI): Hydrolysis of Substituted Hippuric Acid Phenyl Esters by Trypsin.The explicitly correlated same number of optimized parameters (SNOOP-F12) scheme for calculating intermolecular interaction energies.
P2860
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P2860
A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems.
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年学术文章
@wuu
2012年学术文章
@zh
2012年学术文章
@zh-cn
2012年学术文章
@zh-hans
2012年学术文章
@zh-my
2012年学术文章
@zh-sg
2012年學術文章
@yue
2012年學術文章
@zh-hant
name
A geometrical correction for t ...... alculations for large systems.
@en
A geometrical correction for t ...... alculations for large systems.
@nl
type
label
A geometrical correction for t ...... alculations for large systems.
@en
A geometrical correction for t ...... alculations for large systems.
@nl
prefLabel
A geometrical correction for t ...... alculations for large systems.
@en
A geometrical correction for t ...... alculations for large systems.
@nl
P2860
P356
P1476
A geometrical correction for t ...... calculations for large systems
@en
P2093
Stefan Grimme
P2860
P304
P356
10.1063/1.3700154
P407
P50
P577
2012-04-01T00:00:00Z