Nuclei-selected NMR shielding calculations: a sublinear-scaling quantum-chemical method.
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Converging nuclear magnetic shielding calculations with respect to basis and system size in protein systemsExplicitly correlated atomic orbital basis second order Møller-Plesset theory.Fragment-based (13)C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods.A linear- and sublinear-scaling method for calculating NMR shieldings in atomic orbital-based second-order Møller-Plesset perturbation theory.Nuclei-selected atomic-orbital response-theory formulation for the calculation of NMR shielding tensors using density-fitting.Computation of indirect nuclear spin-spin couplings with reduced complexity in pure and hybrid density functional approximations.Magnetic properties with multiwavelets and DFT: the complete basis set limit achieved.Calculating nuclear magnetic resonance shieldings using systematic molecular fragmentation by annihilation.An extrapolation method for the efficient calculation of molecular response properties within Born-Oppenheimer molecular dynamics.A reduced-scaling density matrix-based method for the computation of the vibrational Hessian matrix at the self-consistent field level.
P2860
Q35881682-F304DCA7-5405-4EF9-90A1-8E1CFC257973Q45378272-8B2346B9-0E86-400A-A50D-4649E4F92C56Q45946999-0EB973F9-07CA-4883-9317-645158743771Q45961869-972BA839-152C-45A9-B791-94EFEDEFDD9EQ48032366-6428C5C6-DAEF-4531-B175-9A499D81B9B3Q50560148-A549A7DB-CF30-4642-B0BB-F3FFB6286A93Q50664609-6DE8F763-0459-495D-A6CD-FE01CF9A6C4CQ50972713-1244D26D-E362-454E-9A57-53A9D8E1E224Q51219202-AB3BC45F-06F8-42E1-80B4-13B820DF0215Q51581356-C397F556-3060-43BB-A600-97E3FF088400
P2860
Nuclei-selected NMR shielding calculations: a sublinear-scaling quantum-chemical method.
description
2011 nî lūn-bûn
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2011年の論文
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2011年学术文章
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2011年学术文章
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2011年学术文章
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name
Nuclei-selected NMR shielding calculations: a sublinear-scaling quantum-chemical method.
@en
Nuclei-selected NMR shielding calculations: a sublinear-scaling quantum-chemical method.
@nl
type
label
Nuclei-selected NMR shielding calculations: a sublinear-scaling quantum-chemical method.
@en
Nuclei-selected NMR shielding calculations: a sublinear-scaling quantum-chemical method.
@nl
prefLabel
Nuclei-selected NMR shielding calculations: a sublinear-scaling quantum-chemical method.
@en
Nuclei-selected NMR shielding calculations: a sublinear-scaling quantum-chemical method.
@nl
P2093
P2860
P356
P1476
Nuclei-selected NMR shielding calculations: a sublinear-scaling quantum-chemical method.
@en
P2093
Christian Ochsenfeld
Jörg Kussmann
Matthias Beer
P2860
P304
P356
10.1063/1.3526315
P407
P577
2011-02-01T00:00:00Z