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X-ray Crystallographic, Multifrequency Electron Paramagnetic Resonance, and Density Functional Theory Characterization of the Ni(P(Cy)2N(tBu)2)2(n+) Hydrogen Oxidation Catalyst in the Ni(I) Oxidation StateElectronic Structure of Fullerene Acceptors in Organic Bulk-Heterojunctions: A Combined EPR and DFT StudyHighly-efficient charge separation and polaron delocalization in polymer-fullerene bulk-heterojunctions: a comparative multi-frequency EPR and DFT studyThe hydrogen catalyst cobaloxime: a multifrequency EPR and DFT study of cobaloxime's electronic structure.A benchmark comparison of σ/σ and π/π dispersion: the dimers of naphthalene and decalin, and coronene and perhydrocoronene.Huntingtin exon 1 fibrils feature an interdigitated β-hairpin-based polyglutamine coreInstability of 2,2-di(pyridin-2-yl)acetic acid. Tautomerization versus decarboxylation.Foldamers of β-peptides: conformational preference of peptides formed by rigid building blocks. The first MI-IR spectra of a triamide nanosystem.An efficient matrix-matrix multiplication based antisymmetric tensor contraction engine for general order coupled cluster.The NSAID allosteric site of human cytosolic sulfotransferases.Coarse-grained model of nanoscale segregation, water diffusion, and proton transport in Nafion membranes.An efficient parallel algorithm for the calculation of unrestricted canonical MP2 energies.
P2860
Q28595436-68E1F7E3-C1FD-4C0E-A725-325C5B63C714Q28597825-47D0E892-AD7D-42D0-A2F0-3BB31A4421FDQ28597826-49667D55-61F2-49D1-821F-6D3D08D3D50BQ35829911-B71BAE00-980C-41DC-B613-85E14A7458DCQ36369436-71608AC9-50CD-47E8-A5B4-AA985A4702A1Q36598899-FDE6DBF3-3DAF-4CEF-8164-5B8908DA52A1Q41814496-14A9AB8C-E48C-44F8-9407-3CDA09B60C49Q43885595-973512CA-0C33-447F-96F2-B7F360651721Q43934330-0DF52E8E-A162-48E8-B010-3BE670878D7BQ47643696-4D15FD6A-1810-4743-BB6C-146327A168A6Q47718067-A3081483-03DF-4E1B-9F40-31018E92EE10Q51528358-79A5DE7B-5FEA-4DCC-A607-34A93B1352AC
P2860
description
2009 nî lūn-bûn
@nan
2009 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2009 թվականի հունվարին հրատարակված գիտական հոդված
@hy
2009年の論文
@ja
2009年論文
@yue
2009年論文
@zh-hant
2009年論文
@zh-hk
2009年論文
@zh-mo
2009年論文
@zh-tw
2009年论文
@wuu
name
Quantum chemistry in parallel with PQS
@ast
Quantum chemistry in parallel with PQS
@en
type
label
Quantum chemistry in parallel with PQS
@ast
Quantum chemistry in parallel with PQS
@en
prefLabel
Quantum chemistry in parallel with PQS
@ast
Quantum chemistry in parallel with PQS
@en
P2093
P356
P1476
Quantum chemistry in parallel with PQS
@en
P2093
Don Kinghorn
Gábor Magyarfalvi
Krzysztof Wolinski
Massimo Malagoli
Pawel Wolinski
Peter Pulay
Svein Saebo
Tomasz Janowski
P304
P356
10.1002/JCC.21052
P577
2009-01-30T00:00:00Z