✦ LIBER ✦

Ab initio and density functional theory studies of the structure, gas-phase acidity and aromaticity of tetraselenosquaric acid

✍ Scribed by Li-Xin Zhou

Publisher: John Wiley and Sons
Year: 2010
Tongue: English
Weight: 458 KB
Volume: 18
Category: Article
ISSN: 0256-7660
DOI: 10.1002/cjoc.20000180603

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Theoretical predictions of the structure

Theoretical predictions of the structure, gas-phase acidity, and aromaticity of tetrathiosquaric acid

✍ Lixin Zhou; Chaoyong Mang; Yongfan Zhang; Shengchang Xiang; Zunxing Huang 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 167 KB 👁 2 views

Results of ab initio self-consistent-field and density functional theory calculations of the gas-phase structure, acidity (free energy of deprotonation, G 0 ), and aromaticity of tetrathiosquaric acid (3,4-dithiohydroxy-3-cyclobutene-1,2-dithione, H 2 C 4 S 4 ) are reported. The global minimum found

Electronic Structure of Vanadium Dioxide

Electronic Structure of Vanadium Dioxide: Ab initio Density Functional Theory Studies of Periodic and Local Systems

✍ Hermann, K. ;Chakrabarti, A. ;Haras, A. ;Witko, M. ;Tepper, B. 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 303 KB 👁 2 views

A. Chakrabarti (b), A. Haras (c), M. Witko (c), and B. Tepper (a) (a) Fritz-Haber-

Ab Initio Density Functional Theory Stud

Ab Initio Density Functional Theory Studies of Hydrogen Adsorption at the V2O5(010) Surface

✍ Hermann, K. ;Chakrabarti, A. ;Druzinic, R. ;Witko, M. 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 272 KB 👁 2 views

Ab initio and density functional theory

Ab initio and density functional theory studies of the catalytic mechanism for ester hydrolysis in serine hydrolases

✍ Ching-Han Hu; Tore Brinck; Karl Hult 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 396 KB 👁 2 views

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

Ab initio and Density Functional Calcula

Ab initio and Density Functional Calculations on the Ring-Chain Tautomerism of γ-Oxocarboxylic Acids

✍ Walter M. F. Fabian; Keith Bowden 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 275 KB 👁 1 views

ChemInform Abstract: Ab initio and Densi

ChemInform Abstract: Ab initio and Density Functional Electronic Structure Study of Molybdenum Oxide Clusters

✍ Athanassios C. Tsipis 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 28 KB 👁 3 views