scholarly journals A Combined 25 Mg Solid‐State NMR and Ab Initio DFT Approach to Probe the Local Structural Differences in Magnesium Acetate Phases Mg(CH 3 COO) 2  ⋅ nH 2 O (n=0, 1, 4)

ChemPhysChem ◽  
2018 ◽  
Vol 19 (14) ◽  
pp. 1722-1732 ◽  
Author(s):  
Valerie R. Seymour ◽  
Stephen P. Day ◽  
Gudrun Scholz ◽  
Kerstin Scheurell ◽  
Dinu Iuga ◽  
...  
Keyword(s):  
Solid State ◽  
Ab Initio ◽  
Solid State Nmr ◽  
Magnesium Acetate ◽  
Structural Differences ◽  
Ab Initio Dft

scholarly journals Solid-State NMR Reveals Structural Differences between Fibrils of Wild-Type and Disease-Related A53T Mutant α-Synuclein

2008 ◽  
Vol 380 (3) ◽  
pp. 444-450 ◽  
Author(s):  
Henrike Heise ◽  
M. Soledad Celej ◽  
Stefan Becker ◽  
Dietmar Riedel ◽  
Avishay Pelah ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Wild Type ◽  
Structural Differences

scholarly journals Isolated zirconium centres captured from aqueous solution: the structure of zirconium mandelate revealed from NMR crystallography

2020 ◽  
Vol 56 (70) ◽  
pp. 10159-10162
Author(s):  
James M. Crosland ◽  
Emily K. Corlett ◽  
Dave Scapens ◽  
Nathalie Guillou ◽  
Steven P. Brown ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Solid State ◽  
Ab Initio ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Polycrystalline Sample ◽  
X Ray ◽  
Nmr Crystallography

Zirconium tetramandelate forms from aqueous solution and unusually contains isolated cations; its structure is determined ab initio from a polycrystalline sample using a combined synchrotron X-ray powder diffraction and solid-state NMR approach.

A Solid-State NMR, X-ray Diffraction, and ab Initio Computational Study of Hydrogen-Bond Structure and Dynamics of Pyrazole-4-Carboxylic Acid Chains

2001 ◽  
Vol 123 (32) ◽  
pp. 7898-7906 ◽  
Author(s):  
Concepción Foces-Foces ◽  
Aurea Echevarría ◽  
Nadine Jagerovic ◽  
Ibon Alkorta ◽  
José Elguero ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Solid State ◽  
Carboxylic Acid ◽  
Ab Initio ◽  
Solid State Nmr ◽  
Computational Study ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure And Dynamics

ChemInform Abstract: A Solid-State NMR, X-Ray Diffraction, and ab initio Investigation into the Structures of Novel Tantalum Oxyfluoride Clusters.

ChemInform ◽  
2008 ◽  
Vol 39 (26) ◽  
Author(s):  
Todd M. Alam ◽  
Jacalyn S. Clawson ◽  
Francois Bonhomme ◽  
Steven G. Thoma ◽  
Mark A. Rodriguez ◽  
...  
Keyword(s):  
Solid State ◽  
Ab Initio ◽  
Solid State Nmr ◽  
X Ray Diffraction ◽  
X Ray

Tripeptides on Gold Nanoparticles: Structural Differences between Two Reverse Sequences as Determined by Solid-State NMR and DFT Calculations

2015 ◽  
Vol 119 (36) ◽  
pp. 11998-12006 ◽  
Author(s):  
Ichhuk Karki ◽  
Hong Wang ◽  
Natalie R. Geise ◽  
Brendan W. Wilson ◽  
James P. Lewis ◽  
...  
Keyword(s):  
Gold Nanoparticles ◽  
Solid State ◽  
Dft Calculations ◽  
Solid State Nmr ◽  
Structural Differences

scholarly journals Coupling Solid-State NMR with GIPAW ab Initio Calculations in Metal Hydrides and Borohydrides

2013 ◽  
Vol 117 (19) ◽  
pp. 9991-9998 ◽  
Author(s):  
Federico Franco ◽  
Marcello Baricco ◽  
Michele R. Chierotti ◽  
Roberto Gobetto ◽  
Carlo Nervi
Keyword(s):  
Solid State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Solid State Nmr ◽  
Metal Hydrides

A Solid-State NMR, X-ray Diffraction, and Ab Initio Investigation into the Structures of Novel Tantalum Oxyfluoride Clusters

2008 ◽  
Vol 20 (6) ◽  
pp. 2205-2217 ◽  
Author(s):  
Todd M. Alam ◽  
Jacalyn S. Clawson ◽  
François Bonhomme ◽  
Steven G. Thoma ◽  
Mark A. Rodriguez ◽  
...  
Keyword(s):  
Solid State ◽  
Ab Initio ◽  
Solid State Nmr ◽  
X Ray Diffraction ◽  
X Ray
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