Polymorphism of Resorcinol Explored by Complementary Vibrational Spectroscopy (FT-RS, THz-TDS, INS) and First-Principles Solid-State Computations (Plane-Wave DFT)

2015 ◽  
Vol 119 (4) ◽  
pp. 1681-1695 ◽  
Author(s):  
Kacper Drużbicki ◽  
Edward Mikuli ◽  
Norbert Pałka ◽  
Sławomir Zalewski ◽  
Mirosława D. Ossowska-Chruściel
Keyword(s):  
Solid State ◽  
Plane Wave ◽  
Vibrational Spectroscopy ◽  
First Principles

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.

X-ray Structure Refinement and Vibrational Spectroscopy of Ca8Gd2 (PO4)6 O2

2013 ◽  
Vol 12 (10) ◽  
pp. 719-726
Author(s):  
R. Ayadi ◽  
Mohamed Boujelbene ◽  
T. Mhiri
Keyword(s):  
Solid State ◽  
General Formula ◽  
Vibrational Spectroscopy ◽  
Powder Diffraction ◽  
Infrared Spectra ◽  
Solid State Reaction ◽  
Structure Refinement ◽  
Unit Cell ◽  
Cell Group ◽  
X Ray

The present paper is interested in the study of compounds from the apatite family with the general formula Ca10 (PO4)6A2. It particularly brings to light the exploitation of the distinctive stereochemistries of two Ca positions in apatite. In fact, Gd-Bearing oxyapatiteCa8 Gd2 (PO4)6O2 has been synthesized by solid state reaction and characterized by X-ray powder diffraction. The site occupancies of substituents is0.3333 in Gd and 0.3333 for Ca in the Ca(1) position and 0. 5 for Gd in the Ca (2) position.  Besides, the observed frequencies in the Raman and infrared spectra were explained and discussed on the basis of unit-cell group analyses.

First principles study on the electronic structure properties of Keggin polyoxometalates on Carbon substrates for solid-state devices

2017 ◽  
Vol 136 (2) ◽  
Author(s):  
Jesús Muñiz ◽  
Christian Celaya ◽  
Ana Mejía-Ozuna ◽  
Ana Karina Cuentas-Gallegos ◽  
L. M. Mejía-Mendoza ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solid State ◽  
First Principles ◽  
First Principles Study ◽  
Solid State Devices ◽  
Carbon Substrates ◽  
Structure Properties

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.

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