About: Intermolecular shielding contributions studied by modeling the (13)C chemical-shift tensors of organic single crystals with plane waves

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About: Intermolecular shielding contributions studied by modeling the (13)C chemical-shift tensors of organic single crystals with plane waves Goto Sponge NotDistinct Permalink

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scientific article published on October 2009

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rdf:type	Item
description	videnskabelig artikel (da) article científic (ca) articolo scientifico (it) artigo científico (pt) bilimsel makale (tr) vedecký článok (sk) vetenskaplig artikel (sv) vědecký článek (cs) wetenschappelijk artikel (nl) wissenschaftlicher Artikel (de) научни чланак (sr) article scientifique (fr) artículu científicu espublizáu en 2009 (ast) наукова стаття, опублікована в жовтні 2009 (uk) مقالة علمية نشرت في أكتوبر 2009 (ar) scientific article published on October 2009 (en)
publication date	wds:Q37407023-6B6825FA-9007-4FC2-BEDA-1084B0CF4C40
publication date	2009-10-01 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q37407023-791E311B-BC19-46DF-AC50-A0520C5E10FB
language of work or name	English
cites work	wds:Q37407023-20C9DD52-2F66-4BC9-ABE9-406D2B7A8F68 wds:Q37407023-4209CCCE-406F-409C-B9C4-37035FF3F7FA wds:Q37407023-62DB64DE-62F9-444C-822D-DB688DC17E55 wds:Q37407023-702F5F2F-033D-4622-B55F-598BC4F61A5B wds:Q37407023-74DF177F-4FEB-4B4C-B984-CF95272061FB wds:Q37407023-8E08D51A-1EE1-4E38-9A41-D4F3682EC188 wds:Q37407023-91206121-E8E1-4959-AE7B-3990F229E1CC wds:Q37407023-9E110E3C-F902-47FE-84AC-E9A13D8DA2E1 wds:Q37407023-B167A6BA-8EE3-4AFB-9EB2-B71D76E2A4E8 wds:Q37407023-B6426967-BA66-48F1-80C0-FADB97CE0DDE wds:Q37407023-B91F9CCC-7175-4279-B3F2-34B9B75808C1 wds:Q37407023-BE2225F5-7D8F-4035-95E6-C28B02DF2695 wds:Q37407023-C05ED29C-5242-4681-A8BD-811CA4569625 wds:Q37407023-C7146DA1-5D16-46BC-B545-5C3240898854 wds:Q37407023-CBC625B4-FEBB-44AD-B119-3014D90E8045 wds:Q37407023-D49354A7-0064-41E9-AC2D-0763638C3E16 wds:Q37407023-E2B9CFE7-5E20-4337-8D9C-DCE6EC75DBBA wds:Q37407023-F300D242-412C-4B70-B0EB-9C53F9A8F57D wds:Q37407023-F37FD87B-FC40-4091-877D-6E586C8AFB4D
cites work	Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density The Cambridge Structural Database: a quarter of a million crystal structures and rising Generalized Gradient Approximation Made Simple Introducing ONETEP: linear-scaling density functional simulations on parallel computers Accurate (13)C and (15)N Chemical Shift and (14)N Quadrupolar Coupling Constant Calculations in Amino Acid Crystals: Zwitterionic, Hydrogen-Bonded Systems First principles methods using CASTEP All-electron magnetic response with pseudopotentials: NMR chemical shifts Chemical shift computations on a crystallographic basis: some reflections and comments. Ab initio calculations of NMR chemical shifts Through-Bond 13C−13C Correlation at the Natural Abundance Level: Refining Dynamic Regions in the Crystal Structure of Vitamin-D3 with Solid-State NMR Improved description of nuclear magnetic resonance chemical shielding constants using the M06-L meta-generalized-gradient-approximation density functional Intermolecular shielding from molecular magnetic susceptibility. A new view of intermolecular ring current effects. First-principles calculations of hyperfine parameters A semiempirical generalized gradient approximation exchange-correlation functional Modeling NMR chemical shift: A survey of density functional theory approaches for calculating tensor properties Modeling the (13)C chemical-shift tensor in organic single crystals by quantum mechanical methods: finite basis set effects Calculation of NMR chemical shifts in organic solids: accounting for motional effects Basis Set Convergence of Nuclear Magnetic Shielding Constants Calculated by Density Functional Methods Determination of molecular symmetry in crystalline naphthalene using solid-state NMR
author name string	wds:Q37407023-053D5C03-0663-48A0-9960-1D64D6A88109 wds:Q37407023-5D95D1DF-2A9C-4704-BB26-C2E3AC6A8AF4 wds:Q37407023-5F43B6E9-E480-43B9-8E2E-3AE7325F3B60 wds:Q37407023-6D69DB8D-E9A7-4FEA-A346-2457E2AD3E15 wds:Q37407023-DE56BA16-6161-48DC-9BB7-2F9AA67498E9
author name string	Julio C Facelli George Fitzgerald Jessica C Johnston Karl T Mueller Robbie J Iuliucci
rdfs:label	Intermolecular shielding contributions studied by modeling the (nl) Intermolecular shielding contributions studied by modeling the (13)C chemical-shift tensors of organic single crystals with plane waves (en) Intermolecular shielding contributions studied by modeling the (13)C chemical-shift tensors of organic single crystals with plane waves (ast)
skos:prefLabel	Intermolecular shielding contributions studied by modeling the (nl) Intermolecular shielding contributions studied by modeling the (13)C chemical-shift tensors of organic single crystals with plane waves (en) Intermolecular shielding contributions studied by modeling the (13)C chemical-shift tensors of organic single crystals with plane waves (ast)
name	Intermolecular shielding contributions studied by modeling the (nl) Intermolecular shielding contributions studied by modeling the (13)C chemical-shift tensors of organic single crystals with plane waves (en) Intermolecular shielding contributions studied by modeling the (13)C chemical-shift tensors of organic single crystals with plane waves (ast)
title	wds:Q37407023-FC9E411A-BF7D-438B-AB99-A59F8A1351EE
title	Intermolecular shielding contributions studied by modeling the (13)C chemical-shift tensors of organic single crystals with plane waves (en)
page(s)	wds:Q37407023-AC3ABC07-0979-446D-A45A-F31DFB4A1060
page(s)	144503
instance of	wds:Q37407023-35E8E078-AF3D-4508-B226-D72943CCDB5C
instance of	scholarly article
PubMed ID	wds:Q37407023-C05D621F-780E-4EE9-B083-30A24C5F0918
PubMed ID	http://rdf.ncbi.nlm.nih.gov/pubchem/reference/19831448
PubMed ID	19831448
published in	wds:Q37407023-E720C700-7382-4A00-A1E4-69C076BA9F1E
published in	Journal of Chemical Physics
issue	wds:Q37407023-99C62EDC-F9E7-40A2-9DE1-184DCB183813
volume	wds:Q37407023-544C06FB-EA1A-4E5A-A6A1-00C45CB96536
issue	14
volume	131
DOI	wds:Q37407023-13B01891-5B77-44D0-942A-66D0D8A88EF9
DOI	http://dx.doi.org/10.1063/1.3225270
DOI	10.1063/1.3225270
ResearchGate publication ID	wds:Q37407023-80FC4436-9209-4DE3-BB4F-7D0A39B582D1
ResearchGate publication ID	38013814
PMCID	wds:Q37407023-8D756826-690A-4494-A216-51B329EE8B9F
PMCID	2771050

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