Dual Basis Approach for Ab Initio Anharmonic Calculations of Vibrational Spectroscopy: Application to Microsolvated Biomolecules

2020 ◽  
Vol 16 (11) ◽  
pp. 7005-7016 ◽  
Author(s):  
Tapta Kanchan Roy ◽  
R. Benny Gerber
Keyword(s):  
Ab Initio ◽  
Vibrational Spectroscopy ◽  
Dual Basis

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.

The conformers of bromomethyl dimethyl fluorosilane studied by vibrational spectroscopy and ab initio methods

1997 ◽  
Vol 410-411 ◽  
pp. 489-495
Author(s):  
H.M. Jensen ◽  
P. Klaeboe ◽  
C.J. Nielsen ◽  
V. Aleksa ◽  
Gamil A. Guirgis ◽  
...  
Keyword(s):  
Ab Initio ◽  
Vibrational Spectroscopy ◽  
Ab Initio Methods
Sign in / Sign up

Export Citation Format

Share Document