Theoretical prediction of the vibrational spectrum geometry and scaled quantum mechanical force field for phenylacetylene

1989 ◽  
Vol 93 (22) ◽  
pp. 7644-7651 ◽  
Author(s):  
Attila G. Csaszar ◽  
Geza Fogarasi ◽  
James E. Boggs
Keyword(s):  
Vibrational Spectrum ◽  
Theoretical Prediction ◽  
Force Field ◽  
Mechanical Force ◽  
Quantum Mechanical

Towards a quantum mechanical force field for carbohydrates: a reparametrized semi-empirical MO approach

2004 ◽  
Vol 394 (4-6) ◽  
pp. 429-436 ◽  
Author(s):  
Jonathan P. McNamara ◽  
Abdul-Mueed Muslim ◽  
Hoda Abdel-Aal ◽  
Hong Wang ◽  
Matthias Mohr ◽  
...  
Keyword(s):  
Force Field ◽  
Mechanical Force ◽  
Quantum Mechanical ◽  
Semi Empirical

Scaled quantum mechanical force field for alanyl-alanine peptide in solution

Biopolymers ◽  
2001 ◽  
Vol 58 (6) ◽  
pp. 577-591 ◽  
Author(s):  
Alan F. Weir ◽  
Alfred H. Lowrey ◽  
Robert W. Williams
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Force Field ◽  
Mechanical Force ◽  
Quantum Mechanical

An application of the DFT-based scaled quantum mechanical force field method to a weakly bonded system: N2O4

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Vol 280 (5-6) ◽  
pp. 451-458 ◽  
Author(s):  
Attila Kovács ◽  
Konstantin B Borisenko ◽  
Gábor Pongor
Keyword(s):  
Force Field ◽  
Field Method ◽  
Mechanical Force ◽  
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
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