scholarly journals Dataset on the piezo-spectroscopic behaviour of hydroxylapatite: Effect of mechanical stress on the Raman and Infrared vibrational bands from ab initio quantum mechanical simulations

Data in Brief ◽  
2018 ◽  
Vol 18 ◽  
pp. 325-333 ◽  
Author(s):  
Gianfranco Ulian ◽  
Giovanni Valdrè
Keyword(s):  
Ab Initio ◽  
Mechanical Stress ◽  
Quantum Mechanical ◽  
Spectroscopic Behaviour ◽  
Vibrational Bands

Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations

2018 ◽  
Author(s):  
Qi Li ◽  
Adam J. Zaczek ◽  
Timothy M. Korter ◽  
J. Axel Zeitler ◽  
Michael T. Ruggiero
Keyword(s):  
Ab Initio ◽  
Metal Organic Frameworks ◽  
Low Frequency ◽  
Rotor Dynamics ◽  
Quantum Mechanical ◽  
Valuable Insight ◽  
Void Space ◽  
Ab Initio Simulations ◽  
Metal Organic ◽  
Insight Into

<div>Understanding the nature of the interatomic interactions present within the pores of metal-organic frameworks</div><div>is critical in order to design and utilize advanced materials</div><div>with desirable applications. In ZIF-8 and its cobalt analogue</div><div>ZIF-67, the imidazolate methyl-groups, which point directly</div><div>into the void space, have been shown to freely rotate - even</div><div>down to cryogenic temperatures. Using a combination of ex-</div><div>perimental terahertz time-domain spectroscopy, low-frequency</div><div>Raman spectroscopy, and state-of-the-art ab initio simulations,</div><div>the methyl-rotor dynamics in ZIF-8 and ZIF-67 are fully charac-</div><div>terized within the context of a quantum-mechanical hindered-</div><div>rotor model. The results lend insight into the fundamental</div><div>origins of the experimentally observed methyl-rotor dynamics,</div><div>and provide valuable insight into the nature of the weak inter-</div><div>actions present within this important class of materials.</div>

scholarly journals A Review on Combination of Ab Initio Molecular Dynamics and NMR Parameters Calculations

2021 ◽  
Vol 22 (9) ◽  
pp. 4378
Author(s):  
Anna Helena Mazurek ◽  
Łukasz Szeleszczuk ◽  
Dariusz Maciej Pisklak
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Small Amplitude ◽  
Ab Initio Molecular Dynamics ◽  
Quantum Mechanical ◽  
Time Step ◽  
Noticeable Effect ◽  
Nmr Parameters ◽  
Mechanical Methods ◽  
Simulation Time

This review focuses on a combination of ab initio molecular dynamics (aiMD) and NMR parameters calculations using quantum mechanical methods. The advantages of such an approach in comparison to the commonly applied computations for the structures optimized at 0 K are presented. This article was designed as a convenient overview of the applied parameters such as the aiMD type, DFT functional, time step, or total simulation time, as well as examples of previously studied systems. From the analysis of the published works describing the applications of such combinations, it was concluded that including fast, small-amplitude motions through aiMD has a noticeable effect on the accuracy of NMR parameters calculations.

Quantum Mechanical Cluster Calculations of Solids: The ab initio Perturbed Ion Method

1992 ◽  
pp. 605-618 ◽  
Author(s):  
V. Luaña ◽  
M. Flórez ◽  
E. Francisco ◽  
A. M. Pendás ◽  
J. M. Recio ◽  
...  
Keyword(s):  
Ab Initio ◽  
Quantum Mechanical ◽  
Cluster Calculations

Infrared absorption spectra of matrix-isolated cis, cis-HOONO and its ab initio CCSD(T) anharmonic vibrational bands

2006 ◽  
Vol 124 (8) ◽  
pp. 084305 ◽  
Author(s):  
Xu Zhang ◽  
Mark R. Nimlos ◽  
G. Barney Ellison ◽  
Mychel E. Varner ◽  
John F. Stanton
Keyword(s):  
Ab Initio ◽  
Absorption Spectra ◽  
Infrared Absorption ◽  
Vibrational Bands ◽  
Infrared Absorption Spectra
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