Theoretical study of the organosulfur systems CSHn (n=0–4) and CSHn+ (n=0–5): Dissociation energies, ionization energies, and enthalpies of formationa)

1992 ◽  
Vol 97 (9) ◽  
pp. 6766-6773 ◽  
Author(s):  
Larry A. Curtiss ◽  
Ross H. Nobes ◽  
John A. Pople ◽  
Leo Radom
Keyword(s):  
Theoretical Study ◽  
Ionization Energies ◽  
Dissociation Energies

scholarly journals AN EXPERIMENTAL AND THEORETICAL STUDY OF THE IONIZATION ENERGIES OF SiC2Hx(x= 0, 1, 2) ISOMERS

2012 ◽  
Vol 761 (2) ◽  
pp. 178 ◽  
Author(s):  
Ralf I. Kaiser ◽  
Sergey P. Krishtal ◽  
Alexander M. Mebel ◽  
Oleg Kostko ◽  
Musahid Ahmed
Keyword(s):  
Theoretical Study ◽  
Ionization Energies

A Theoretical Study of the Effects of Protonation and Deprotonation on Bond Dissociation Energies

1995 ◽  
Vol 117 (34) ◽  
pp. 8816-8822 ◽  
Author(s):  
Susan L. Boyd ◽  
Russell J. Boyd ◽  
Paul W. Bessonette ◽  
Denise I. Kerdraon ◽  
Nicole T. Aucoin
Keyword(s):  
Theoretical Study ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies

scholarly journals AN EXPERIMENTAL AND THEORETICAL STUDY ON THE IONIZATION ENERGIES OF POLYYNES (H-(C≡C)n-H;n= 1-9)

2010 ◽  
Vol 719 (2) ◽  
pp. 1884-1889 ◽  
Author(s):  
Ralf I. Kaiser ◽  
Bian Jian Sun ◽  
Hong Mao Lin ◽  
Agnes H. H. Chang ◽  
Alexander M. Mebel ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Ionization Energies

Theoretical Study of Bond Distances and Dissociation Energies of Actinide Oxides AnO and AnO2

2012 ◽  
Vol 51 (8) ◽  
pp. 4841-4849 ◽  
Author(s):  
Attila Kovács ◽  
Peter Pogány ◽  
Rudy J. M. Konings
Keyword(s):  
Theoretical Study ◽  
Dissociation Energies ◽  
Actinide Oxides

AMELIORATING THE FORMATION OF FULLERENE COMPLEXES WITH AMINO ACIDS: A THEORETICAL STUDY

2011 ◽  
Vol 25 (32) ◽  
pp. 4667-4678 ◽  
Author(s):  
ABRAHAM F. JALBOUT
Keyword(s):  
Amino Acids ◽  
Theoretical Study ◽  
Biological Systems ◽  
Band Gaps ◽  
Dissociation Energies ◽  
Fullerene Complexes ◽  
Homo Lumo

The present study is geared towards investigating methods to increase the tendency of fullerene structures to aggregate with biological systems. To accomplish this task, the encapsulation of metals inside a fullerene structure was performed. The calculations performed demonstrate that the Ca @ C 60 structure leads to stronger interactions with amino acids at the DFT-BLYP/DND level of theory. Correlations of the dissociation energies, HOMO/LUMO band gaps and hardness are discussed.

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