Quantum-chemical determination of the molecular structure of 1,2,4-triazole and calculation of its infrared spectrum

2020 ◽  
Vol 61 (4) ◽  
Keyword(s):  
Molecular Structure ◽  
Infrared Spectrum ◽  
Quantum Chemical ◽  
Chemical Determination

Quantum chemical calculations for the determination of the molecular structure of conjugated compounds

1979 ◽  
Vol 51 ◽  
pp. 99-105 ◽  
Author(s):  
Roland Benedix ◽  
Peter Birner ◽  
Frieder Birnstock ◽  
Horst Hennig ◽  
Hans-Jörg Hofmann
Keyword(s):  
Molecular Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Conjugated Compounds

Quantum Chemical Determination of Novel C82 Monometallofullerenes Involving a Heterogeneous Group

2014 ◽  
Vol 53 (24) ◽  
pp. 12911-12917 ◽  
Author(s):  
Hong Zheng ◽  
Xiang Zhao ◽  
Ling He ◽  
Wei-Wei Wang ◽  
Shigeru Nagase
Keyword(s):  
Quantum Chemical ◽  
Heterogeneous Group ◽  
Chemical Determination

Experimental and quantum-chemical determination of the2H quadrupole coupling tensor in deuterated benzenes

2007 ◽  
Vol 9 (4) ◽  
pp. 481-490 ◽  
Author(s):  
Anu M. Kantola ◽  
Susanna Ahola ◽  
Juha Vaara ◽  
Jani Saunavaara ◽  
Jukka Jokisaari
Keyword(s):  
Quantum Chemical ◽  
Coupling Tensor ◽  
Quadrupole Coupling ◽  
Chemical Determination

Quantum Chemical Determination of the Al-Substituted Site in Tobermorite

1994 ◽  
Vol 77 (11) ◽  
pp. 3023-3026 ◽  
Author(s):  
Seiichi Kashihara ◽  
Shozo Yamanaka ◽  
Takayuki Inoue ◽  
Takahiro Komatsu ◽  
Hideo Toyoshima
Keyword(s):  
Quantum Chemical ◽  
Chemical Determination

Mass spectrometric and quantum chemical determination of proton water clustering equilibria

2007 ◽  
Vol 71 (10) ◽  
pp. 2436-2447 ◽  
Author(s):  
Alexander Likholyot ◽  
Kono H. Lemke ◽  
Jamey K. Hovey ◽  
Terry M. Seward
Keyword(s):  
Quantum Chemical ◽  
Mass Spectrometric ◽  
Chemical Determination

Determination of the molecular structure of gaseous proline by electron diffraction, supported by microwave and quantum chemical data

2015 ◽  
Vol 26 (5-6) ◽  
pp. 1489-1500 ◽  
Author(s):  
Alexander V. Belyakov ◽  
Maxim A. Gureev ◽  
Alexander V. Garabadzhiu ◽  
Vitalii A. Losev ◽  
Anatolii N. Rykov
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Quantum Chemical ◽  
Chemical Data ◽  
Quantum Chemical Data
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