Literature DB >> 15317006

Ab initio NMR spectra for molecular systems with a thousand and more atoms: a linear-scaling method.

Christian Ochsenfeld1, Jörg Kussmann, Felix Koziol.   

Abstract

Year:  2004        PMID： 15317006     DOI： 10.1002/anie.200460336

Source DB:  PubMed          Journal:  Angew Chem Int Ed Engl        ISSN： 1433-7851            Impact factor:   15.336


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  8 in total

1.  Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.

Authors:  Joshua D Hartman; Ryan A Kudla; Graeme M Day; Leonard J Mueller; Gregory J O Beran
Journal:  Phys Chem Chem Phys       Date:  2016-07-19       Impact factor: 3.676

2.  Converging nuclear magnetic shielding calculations with respect to basis and system size in protein systems.

Authors:  Joshua D Hartman; Thomas J Neubauer; Bethany G Caulkins; Leonard J Mueller; Gregory J O Beran
Journal:  J Biomol NMR       Date:  2015-05-21       Impact factor: 2.835

3.  Chemoselective Carbonyl Allylations with Alkoxyallylsiletanes.

Authors:  Paul Spaltenstein; Elizabeth J Cummins; Kelly-Marie Yokuda; Tim Kowalczyk; Timothy B Clark; Gregory W O'Neil
Journal:  J Org Chem       Date:  2019-03-13       Impact factor: 4.354

Review 4.  Chemical shift tensors: theory and application to molecular structural problems.

Authors:  Julio C Facelli
Journal:  Prog Nucl Magn Reson Spectrosc       Date:  2010-12-15       Impact factor: 9.795

5.  Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments.

Authors:  Hossam Elgabarty; Rustam Z Khaliullin; Thomas D Kühne
Journal:  Nat Commun       Date:  2015-09-15       Impact factor: 14.919

6.  NightShift: NMR shift inference by general hybrid model training--a framework for NMR chemical shift prediction.

Authors:  Anna Katharina Dehof; Simon Loew; Hans-Peter Lenhof; Andreas Hildebrandt
Journal:  BMC Bioinformatics       Date:  2013-03-16       Impact factor: 3.169

7.  Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions.

Authors:  Joshua D Hartman; Graeme M Day; Gregory J O Beran
Journal:  Cryst Growth Des       Date:  2016-10-04       Impact factor: 4.076

8.  Predicting 19 F NMR Chemical Shifts: A Combined Computational and Experimental Study of a Trypanosomal Oxidoreductase-Inhibitor Complex.

Authors:  Johannes C B Dietschreit; Annika Wagner; T Anh Le; Philipp Klein; Hermann Schindelin; Till Opatz; Bernd Engels; Ute A Hellmich; Christian Ochsenfeld
Journal:  Angew Chem Int Ed Engl       Date:  2020-05-25       Impact factor: 15.336
  8 in total

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