Literature DB >> 23113537

First-principles calculation of NMR parameters using the gauge including projector augmented wave method: a chemist's point of view.

Christian Bonhomme1, Christel Gervais, Florence Babonneau, Cristina Coelho, Frédérique Pourpoint, Thierry Azaïs, Sharon E Ashbrook, John M Griffin, Jonathan R Yates, Francesco Mauri, Chris J Pickard.   

Abstract

Year:  2012        PMID： 23113537     DOI： 10.1021/cr300108a

Source DB:  PubMed          Journal:  Chem Rev        ISSN： 0009-2665            Impact factor:   60.622


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  45 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.  TensorView: A software tool for displaying NMR tensors.

Authors:  Robert P Young; Corbin R Lewis; Chen Yang; Luther Wang; James K Harper; Leonard J Mueller
Journal:  Magn Reson Chem       Date:  2018-11-06       Impact factor: 2.447

3.  Density functional theory in the solid state.

Authors:  Philip J Hasnip; Keith Refson; Matt I J Probert; Jonathan R Yates; Stewart J Clark; Chris J Pickard
Journal:  Philos Trans A Math Phys Eng Sci       Date:  2014-02-10       Impact factor: 4.226

4.  Direct detection and characterization of bioinorganic peroxo moieties in a vanadium complex by 17O solid-state NMR and density functional theory.

Authors:  Rupal Gupta; John Stringer; Jochem Struppe; Dieter Rehder; Tatyana Polenova
Journal:  Solid State Nucl Magn Reson       Date:  2018-02-19       Impact factor: 2.293

5.  Gaussian Process Regression for Materials and Molecules.

Authors:  Volker L Deringer; Albert P Bartók; Noam Bernstein; David M Wilkins; Michele Ceriotti; Gábor Csányi
Journal:  Chem Rev       Date:  2021-08-16       Impact factor: 60.622

Review 6.  Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges.

Authors:  Piero Macchi; Jean-Michel Gillet; Francis Taulelle; Javier Campo; Nicolas Claiser; Claude Lecomte
Journal:  IUCrJ       Date:  2015-05-14       Impact factor: 4.769

7.  Evidence of liquid-liquid transition in glass-forming La50Al35Ni15 melt above liquidus temperature.

Authors:  Wei Xu; Magdalena T Sandor; Yao Yu; Hai-Bo Ke; Hua-Ping Zhang; Mao-Zhi Li; Wei-Hua Wang; Lin Liu; Yue Wu
Journal:  Nat Commun       Date:  2015-07-13       Impact factor: 14.919

8.  Exploiting the Synergy of Powder X-ray Diffraction and Solid-State NMR Spectroscopy in Structure Determination of Organic Molecular Solids.

Authors:  Dmytro V Dudenko; P Andrew Williams; Colan E Hughes; Oleg N Antzutkin; Sitaram P Velaga; Steven P Brown; Kenneth D M Harris
Journal:  J Phys Chem C Nanomater Interfaces       Date:  2013-05-03       Impact factor: 4.126

9.  Synergy of Solid-State NMR, Single-Crystal X-ray Diffraction, and Crystal Structure Prediction Methods: A Case Study of Teriflunomide (TFM).

Authors:  Tomasz Pawlak; Isaac Sudgen; Grzegorz Bujacz; Dinu Iuga; Steven P Brown; Marek J Potrzebowski
Journal:  Cryst Growth Des       Date:  2021-05-10       Impact factor: 4.076

10.  Enantioselective Recognition of Ammonium Carbamates in a Chiral Metal-Organic Framework.

Authors:  Jeffrey D Martell; Leo B Zasada; Alexander C Forse; Rebecca L Siegelman; Miguel I Gonzalez; Julia Oktawiec; Tomče Runčevski; Jiawei Xu; Monika Srebro-Hooper; Phillip J Milner; Kristen A Colwell; Jochen Autschbach; Jeffrey A Reimer; Jeffrey R Long
Journal:  J Am Chem Soc       Date:  2017-10-25       Impact factor: 15.419
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