Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.
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NMR Crystallography of a Carbanionic Intermediate in Tryptophan Synthase: Chemical Structure, Tautomerization, and Reaction SpecificityEnhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift PredictionsQuantum mechanical force fields for condensed phase molecular simulations.The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine.Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data.Semi-empirical refinements of crystal structures using 17O quadrupolar-coupling tensors.Calculations of solid-state 43 Ca NMR parameters: A comparison of periodic and cluster approaches and an evaluation of DFT functionals.Chemical shifts in molecular solids by machine learning
P2860
Q28818305-01EDACC1-94C6-4901-A79B-9D4EA76DBAADQ28822176-144CF5D5-2FFE-4BD4-982C-4167D49E3710Q38640989-A45BE5CF-F690-4F78-B785-A11AEF2C58F5Q42319283-7821EF27-8A54-4A94-9D89-F12C2DA30F46Q47929137-0F4D2149-AF3B-4B55-84F0-6CD5D7090FB1Q48047190-78590E5D-F660-47DB-9AA4-04E3236BFF42Q53776943-4C3A2B40-92A1-4E62-8054-EC719C4BE08AQ58105725-5FF95970-541E-40EE-8742-5005A9D6DAB2
P2860
Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.
description
2016 nî lūn-bûn
@nan
2016年の論文
@ja
2016年論文
@yue
2016年論文
@zh-hant
2016年論文
@zh-hk
2016年論文
@zh-mo
2016年論文
@zh-tw
2016年论文
@wuu
2016年论文
@zh
2016年论文
@zh-cn
name
Benchmark fragment-based (1)H, ...... ictions in molecular crystals.
@en
Benchmark fragment-based (1)H, ...... ictions in molecular crystals.
@nl
type
label
Benchmark fragment-based (1)H, ...... ictions in molecular crystals.
@en
Benchmark fragment-based (1)H, ...... ictions in molecular crystals.
@nl
prefLabel
Benchmark fragment-based (1)H, ...... ictions in molecular crystals.
@en
Benchmark fragment-based (1)H, ...... ictions in molecular crystals.
@nl
P2093
P2860
P356
P1476
Benchmark fragment-based (1)H, ...... dictions in molecular crystals
@en
P2093
Gregory J O Beran
Joshua D Hartman
Ryan A Kudla
P2860
P304
21686-21709
P356
10.1039/C6CP01831A
P407
P577
2016-07-19T00:00:00Z