The reaction energy profile for H q OH Β¬ H q H O was computed 2 2 using HF, MP2, MP4, QCISD, G1, G2, and G2MP2 ab initio methods. In addition, the Ε½ . B3LYP, B3P86, B3PW91, BLYP, BP291, and SVWN density functional theory DFT methods were also used. All the ab initio methods, with the exception of th
Ab Initio Density Functional Theory Studies of Hydrogen Adsorption at the V2O5(010) Surface
β Scribed by Hermann, K. ;Chakrabarti, A. ;Druzinic, R. ;Witko, M.
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 272 KB
- Volume
- 173
- Category
- Article
- ISSN
- 0031-8965
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
We present results from ab initio and density functional theory studies of the mechanism for serine hydrolase catalyzed ester hydrolysis. A model system containing both the catalytic triad and the oxyanion hole was studied. The catalytic triad was represented by formate anion, imidazole, and methano
The potential energy surface for the reaction involving NH plus NO 2 was explored with a quadratic complete basis set ab initio approach and three hybrid density functional theory methods, the target being to accurately estimate activation barriers and the relative stability of the nitrogenαoxygen i
Hybrid density functional theory calculations on the structures, vibrational frequencies, electron binding and dissociation energies, and bonding properties of CuO - 3 and CuO 3 species have been carried out. Stable isomers containing an O 3 subunit and composed of O 2 bound to CuO have been located