scholarly journals Interstitial defects in diamond: A quantum mechanical simulation of their EPR constants and vibrational spectra

2020 ◽  
Vol 153 (2) ◽  
pp. 024119
Author(s):  
Fabio Colasuonno ◽  
Francesco Silvio Gentile ◽  
William Mackrodt ◽  
Anna Maria Ferrari ◽  
Alexander Platonenko ◽  
...  
Keyword(s):  
Vibrational Spectra ◽  
Quantum Mechanical ◽  
Mechanical Simulation ◽  
Interstitial Defects

The VN defect in diamond: A quantum mechanical simulation of the vibrational spectra and EPR properties

Carbon ◽  
2020 ◽  
Vol 170 ◽  
pp. 600-605 ◽  
Author(s):  
Francesco Silvio Gentile ◽  
Fabio Colasuonno ◽  
Fabien Pascale ◽  
Khaled E. El-Kelany ◽  
Mauro Causà ◽  
...  
Keyword(s):  
Vibrational Spectra ◽  
Quantum Mechanical ◽  
Mechanical Simulation

Metal defects in HKUST-1 MOF revealed by vibrational spectroscopy: a combined quantum mechanical and experimental study

2020 ◽  
Vol 8 (21) ◽  
pp. 10796-10812 ◽  
Author(s):  
Francesco Silvio Gentile ◽  
Marianna Pannico ◽  
Mauro Causà ◽  
Giuseppe Mensitieri ◽  
Giulio Di Palma ◽  
...  
Keyword(s):  
Experimental Study ◽  
Theoretical Analysis ◽  
Ab Initio ◽  
Raman Spectra ◽  
Vibrational Spectroscopy ◽  
Vibrational Spectra ◽  
Quantum Mechanical

This paper reports an interpretation of the FTIR and Raman spectra of the HKUST-1 MOF in light of an ab initio theoretical analysis of the vibrational spectra of the framework.

Dynamic and Static Quantum Mechanical Studies of Vibrational Spectra of Hydrogen‐Bonded Crystals

2019 ◽  
pp. 327-352
Author(s):  
Mateusz Z. Brela ◽  
Marek Boczar ◽  
Łukasz Boda ◽  
Marek Janusz Wójcik
Keyword(s):  
Vibrational Spectra ◽  
Quantum Mechanical ◽  
Mechanical Studies ◽  
Hydrogen Bonded

Phonon limited transport in graphene nanoribbon field effect transistors using full three dimensional quantum mechanical simulation

2012 ◽  
Vol 112 (9) ◽  
pp. 094505 ◽  
Author(s):  
Nima Dehdashti Akhavan ◽  
Gregory Jolley ◽  
Gilberto A. Umana-Membreno ◽  
Jarek Antoszewski ◽  
Lorenzo Faraone
Keyword(s):  
Field Effect ◽  
Field Effect Transistors ◽  
Three Dimensional ◽  
Graphene Nanoribbon ◽  
Quantum Mechanical ◽  
Mechanical Simulation
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