The interaction of ethanethiol (C 2 H 5 SH) with a model cluster of three tetrahedral zeolite sites (T3) and a larger zeolite model represented by a 12-membered ring with one hydroxyl BrΓΆnsted acid site (T12), has been investigated by Hartree-Fock (HF) and the B3LYP approach of the density functiona
β¦ LIBER β¦
Ab initio and DFT theory studies of interaction of thymine with formaldehyde
β Scribed by Cheng Yang; Haijun Wang
- Publisher
- Springer
- Year
- 2008
- Tongue
- English
- Weight
- 233 KB
- Volume
- 19
- Category
- Article
- ISSN
- 1040-0400
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
An ab initio and DFT study of the intera
β
Humberto SoscΓΊn; Olga Castellano; Javier Hernandez; Federico Arrieta; Yaneth Ber
π
Article
π
2007
π
Elsevier Science
π
English
β 373 KB
Ab initio and DFT studies of hydrogen bo
β
Alireza Najafi Chermahini; Ali Moaddeli; Abbas Teimouri
π
Article
π
2010
π
Springer
π
English
β 310 KB
Ab initio and DFT studies on hydrolyses
β
Oh-Seuk Lee; Kiyull Yang; Keum Duck Kang; In Sun Koo; Chan-Kyung Kim; Ikchoon Le
π
Article
π
2004
π
John Wiley and Sons
π
English
β 775 KB
## Abstract Hydrolyses of phosphorus halides, (RO)~2~POX where R = H or Me and X = F or Cl, in the gas phase and in the reaction field have been investigated theoretically with __ab initio__ and the density functional theory (DFT). The free energy of activation in the reaction field was also estima
An ab initio study of the reactivity of
β
Sihyun Ham; David M. Birney
π
Article
π
1994
π
Elsevier Science
π
French
β 301 KB
Hydrogen bonding of thymine and uracil w
β
T.L. Robinson; A. Michalkova; L. Gorb; J. Leszczynski
π
Article
π
2007
π
Elsevier Science
π
English
β 996 KB
Ab initio and DFT calculations of three-
β
M. Fujisawa; T. Kimura
π
Article
π
2009
π
Springer Netherlands
π
English
β 197 KB