Study of polymorphism in imatinib mesylate: A quantum chemical approach using electronic and vibrational spectra

2013 ◽  
Vol 103 ◽  
pp. 325-332 ◽  
Author(s):  
Anubha Srivastava ◽  
B.D. Joshi ◽  
Poonam Tandon ◽  
A.P. Ayala ◽  
A.K. Bansal ◽  
...  
Keyword(s):  
Imatinib Mesylate ◽  
Vibrational Spectra ◽  
Quantum Chemical ◽  
Chemical Approach ◽  
Electronic And Vibrational Spectra ◽  
Quantum Chemical Approach

Fragment quantum chemical approach to geometry optimization and vibrational spectrum calculation of proteins

2016 ◽  
Vol 18 (3) ◽  
pp. 1864-1875 ◽  
Author(s):  
Jinfeng Liu ◽  
John Z. H. Zhang ◽  
Xiao He
Keyword(s):  
Vibrational Spectrum ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Quantum Chemical ◽  
Geometry Optimization ◽  
Infrared And Raman Spectra ◽  
Chemical Approach ◽  
Spectrum Calculation ◽  
Quantum Chemical Approach ◽  
Molecular Fractionation

Geometry optimization and vibrational spectra (infrared and Raman spectra) calculations of proteins are carried out by a quantum chemical approach using the EE-GMFCC (electrostatically embedded generalized molecular fractionation with conjugate caps) method (J. Phys. Chem. A, 2013, 117, 7149).

Using a quantum-chemical approach for the investigation of corrosion on surfaces of metals and alloys

2011 ◽  
Vol 47 (2) ◽  
pp. 137-149
Author(s):  
V. I. Pokhmurs’kyi ◽  
S. A. Kornii ◽  
V. I. Kopylets’
Keyword(s):  
Quantum Chemical ◽  
Metals And Alloys ◽  
Chemical Approach ◽  
Quantum Chemical Approach
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