A Priori Scaled Quantum Mechanical Vibrational Spectra of trans- and cis-Stilbene

1995 ◽  
Vol 99 (29) ◽  
pp. 11392-11398 ◽  
Author(s):  
Juan Francisco Arenas ◽  
Isabel Lopez Tocon ◽  
Juan Carlos Otero ◽  
Juan Ignacio Marcos
Keyword(s):  
Vibrational Spectra ◽  
A Priori ◽  
Quantum Mechanical

Theoretical prediction of vibrational spectra. The a priori scaled quantum mechanical (SQM) force field and vibrational spectra of pyrimidine

1992 ◽  
Vol 48 (1) ◽  
pp. 111-119 ◽  
Author(s):  
Gábor Pongor ◽  
Géza Fogarasi ◽  
Ildikó Magdó ◽  
James E. Boggs ◽  
Gábor Keresztury ◽  
...  
Keyword(s):  
Theoretical Prediction ◽  
Force Field ◽  
Vibrational Spectra ◽  
A Priori ◽  
Quantum Mechanical

ChemInform Abstract: A Priori Results for Molecular Geometry, Scaled Quantum Mechanical ( SQM) Force Field, and Vibrational Spectra of Pyridazine.

ChemInform ◽  
2010 ◽  
Vol 24 (22) ◽  
pp. no-no
Author(s):  
A. R. BERCES ◽  
P. G. SZALAY ◽  
I. MAGDO ◽  
G. FOGARASI ◽  
G. PONGOR
Keyword(s):  
Force Field ◽  
Vibrational Spectra ◽  
A Priori ◽  
Molecular Geometry ◽  
Quantum Mechanical

A priori results for molecular geometry, scaled quantum mechanical (SQM) force field, and vibrational spectra of pyridazine

1993 ◽  
Vol 97 (7) ◽  
pp. 1356-1363 ◽  
Author(s):  
Attila R. Berces ◽  
Peter G. Szalay ◽  
Ildiko Magdo ◽  
Geza Fogarasi ◽  
Gabor Pongor
Keyword(s):  
Force Field ◽  
Vibrational Spectra ◽  
A Priori ◽  
Molecular Geometry ◽  
Quantum Mechanical

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

Quantum-mechanical study of energies, structures and vibrational spectra of the HF complexed with dimethyl ether

2019 ◽  
Vol 731 ◽  
pp. 136590 ◽  
Author(s):  
Łukasz Boda ◽  
Marek Boczar ◽  
Mateusz Z. Brela ◽  
Marek J. Wójcik ◽  
Takahito Nakajima
Keyword(s):  
Dimethyl Ether ◽  
Vibrational Spectra ◽  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study
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