Combined First-Principles Computational and Experimental Multinuclear Solid-State NMR Investigation of Amino Acids

2005 ◽  
Vol 109 (31) ◽  
pp. 6960-6969 ◽  
Author(s):  
Christel Gervais ◽  
Ray Dupree ◽  
Kevin J. Pike ◽  
Christian Bonhomme ◽  
Mickaël Profeta ◽  
...  
Keyword(s):  
Amino Acids ◽  
Solid State ◽  
First Principles ◽  
Solid State Nmr

scholarly journals Ion Dynamics and CO2 Absorption Properties of Nb-, Ta-, and Y-Doped Li2ZrO3 Studied by Solid-State NMR, Thermogravimetry, and First-Principles Calculations

2017 ◽  
Vol 121 (40) ◽  
pp. 21877-21886 ◽  
Author(s):  
Matthew T. Dunstan ◽  
Hannah Laeverenz Schlogelhofer ◽  
John M. Griffin ◽  
Matthew S. Dyer ◽  
Michael W. Gaultois ◽  
...  
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
Co2 Absorption ◽  
Ion Dynamics ◽  
First Principles Calculations ◽  
Absorption Properties

scholarly journals Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

2016 ◽  
Vol 52 (45) ◽  
pp. 7186-7204 ◽  
Author(s):  
Sharon E. Ashbrook ◽  
David McKay
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
First Principles Calculations ◽  
Recent Developments ◽  
Future Potential ◽  
Nmr Crystallography

DFT calculations are an important tool in assigning and interpreting NMR spectra of solids: we discuss recent developments and their future potential in the context of NMR crystallography.

35Cl solid-state NMR of HCl salts of active pharmaceutical ingredients: structural prediction, spectral fingerprinting and polymorph recognition

CrystEngComm ◽  
2014 ◽  
Vol 16 (31) ◽  
pp. 7334-7356 ◽  
Author(s):  
Marcel Hildebrand ◽  
Hiyam Hamaed ◽  
Andrew M. Namespetra ◽  
John M. Donohue ◽  
Riqiang Fu ◽  
...  
Keyword(s):  
Solid State ◽  
Plane Wave ◽  
Dft Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Active Pharmaceutical Ingredients ◽  
Structural Prediction ◽  
Pharmaceutical Ingredients

A series of HCl salts of active pharmaceutical ingredients (APIs) have been characterized via35Cl solid-state NMR (SSNMR) spectroscopy and first-principles plane-wave DFT calculations of 35Cl NMR interaction tensors.

Adsorption of Amino Acids on Oxide Supports: A Solid-State NMR Study of Glycine Adsorption on Silica and Alumina

2009 ◽  
Vol 113 (42) ◽  
pp. 18163-18172 ◽  
Author(s):  
Irène Lopes ◽  
Lingyu Piao ◽  
Lorenzo Stievano ◽  
Jean-François Lambert
Keyword(s):  
Amino Acids ◽  
Solid State ◽  
Solid State Nmr ◽  
Oxide Supports ◽  
Nmr Study

First-principles simulations of the 27Al and 17O solid-state NMR spectra of the CaAl2Si3O10 glass

2012 ◽  
Vol 131 (3) ◽  
Author(s):  
Alfonso Pedone ◽  
Elisa Gambuzzi ◽  
Gianluca Malavasi ◽  
Maria Cristina Menziani
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
Nmr Spectra

The Polar Phase of NaNbO3: A Combined Study by Powder Diffraction, Solid-State NMR, and First-Principles Calculations

2010 ◽  
Vol 132 (25) ◽  
pp. 8732-8746 ◽  
Author(s):  
Karen E. Johnston ◽  
Chiu C. Tang ◽  
Julia E. Parker ◽  
Kevin S. Knight ◽  
Philip Lightfoot ◽  
...  
Keyword(s):  
Solid State ◽  
Powder Diffraction ◽  
First Principles ◽  
Solid State Nmr ◽  
Polar Phase ◽  
First Principles Calculations

14N Solid-State NMR Spectroscopy of Amino Acids

ChemPhysChem ◽  
2016 ◽  
Vol 17 (23) ◽  
pp. 4011-4027 ◽  
Author(s):  
Stanislav L. Veinberg ◽  
Zachary W. Friedl ◽  
Austin W. Lindquist ◽  
Brianna Kispal ◽  
Kristopher J. Harris ◽  
...  
Keyword(s):  
Amino Acids ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
Solid State Nmr ◽  
Solid State Nmr Spectroscopy

scholarly journals High Field33S Solid State NMR and First-Principles Calculations in Potassium Sulfates

2010 ◽  
Vol 114 (1) ◽  
pp. 309-316 ◽  
Author(s):  
Igor Moudrakovski ◽  
Stephen Lang ◽  
Serguei Patchkovskii ◽  
John Ripmeester
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
First Principles Calculations
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