The gas phase acidity of trifluoromethanesulphonic acid. An ab initio MO and density functional theory study

1998 ◽  
Vol 471 (1-3) ◽  
pp. 105-113 ◽  
Author(s):  
André H Otto ◽  
Thomas Steiger ◽  
Sigurd Schrader
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Gas Phase ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Gas Phase Acidity ◽  
Ab Initio Mo

Ab Initio MO and Density Functional Theory Study of Substituent Effects on Electron Attachment to Benzyl Chlorides

1999 ◽  
Vol 103 (51) ◽  
pp. 11469-11473 ◽  
Author(s):  
Piotr I. Dem'yanov ◽  
Eugene M. Myshakin ◽  
Gernot Boche ◽  
Valery S. Petrosyan ◽  
Leonid N. Alekseiko
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Substituent Effects ◽  
Electron Attachment ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Benzyl Chlorides ◽  
Ab Initio Mo

scholarly journals Ab Initio and Density Functional Theory Reinvestigation of Gas-Phase Sulfuric Acid Monohydrate and Ammonium Hydrogen Sulfate

2006 ◽  
Vol 110 (22) ◽  
pp. 7178-7188 ◽  
Author(s):  
Theo Kurtén ◽  
Markku R. Sundberg ◽  
Hanna Vehkamäki ◽  
Madis Noppel ◽  
Johanna Blomqvist ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Sulfuric Acid ◽  
Ab Initio ◽  
Gas Phase ◽  
Density Functional ◽  
Hydrogen Sulfate ◽  
Functional Theory ◽  
Ammonium Hydrogen ◽  
Ammonium Hydrogen Sulfate

Energetics of magnetic states in graphene nano-triangles: An ab-initio density functional theory study

2012 ◽  
Author(s):  
Albert K. Dearden ◽  
Swastik Kar ◽  
John Hagopian ◽  
Pulickel M. Ajayan ◽  
Saroj K. Nayak
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Magnetic States
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