Quantum-mechanical studies on the conformational and electronic properties of steroids

1970 ◽  
Vol 17 (5) ◽  
pp. 377-383 ◽  
Author(s):  
Jacqueline Caillet ◽  
Bernard Pullman
Keyword(s):  
Electronic Properties ◽  
Quantum Mechanical ◽  
Mechanical Studies

Crystal Structure and Electronic Properties of a Piroxicam Derivative: A Combined X-Ray Analysis and Quantum Mechanical Studies

2012 ◽  
Vol 42 (10) ◽  
pp. 1067-1074 ◽  
Author(s):  
Soumen Ghosh ◽  
Dipak K. Hazra ◽  
Basab Chattopadhyay ◽  
Sarbani Pal ◽  
Madeleine Helliwell ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Electronic Properties ◽  
Quantum Mechanical ◽  
X Ray ◽  
Mechanical Studies

STRUCTURE, STABILITY, AND ELECTRONIC PROPERTIES OF LARGE FULLERENES

1993 ◽  
Vol 07 (26) ◽  
pp. 4305-4329 ◽  
Author(s):  
C.Z. WANG ◽  
B.L. ZHANG ◽  
K.M. HO ◽  
X.Q. WANG
Keyword(s):  
Total Energy ◽  
Electronic Properties ◽  
Ground State ◽  
Relative Stability ◽  
Chemical Reactivity ◽  
Structure Stability ◽  
Quantum Mechanical ◽  
Efficient Scheme ◽  
Ground State Structures ◽  
Fullerene Clusters

The recent development in understanding the structures, relative stability, and electronic properties of large fullerenes is reviewed. We describe an efficient scheme to generate the ground-state networks for fullerene clusters. Combining this scheme with quantum-mechanical total-energy calculations, the ground-state structures of fullerenes ranging from C 20 to C 100 have been studied. Fullerenes of sizes 60, 70, and 84 are found to be energetically more stable than their neighbors. In addition to the energies, the fragmentation stability and the chemical reactivity of the clusters are shown to be important in determining the abundance of fullerene isomers.

Quantum mechanical studies of methyl bromoperoxide isomers and the CH3O + BrO reaction

2003 ◽  
Vol 5 (14) ◽  
pp. 2976-2980 ◽  
Author(s):  
Demetrios K. Papayannis ◽  
Vasilios S. Melissas ◽  
Agnie M. Kosmas
Keyword(s):  
Quantum Mechanical ◽  
Mechanical Studies
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