✦ LIBER ✦

Interaction of H2 with strained rings at the silica surface from ab initio calculations

✍ Scribed by Nuria Lopez; Mirko Vitiello; Francesc Illas; Gianfranco Pacchioni

Book ID: 117144461
Publisher: Elsevier Science
Year: 2000
Tongue: English
Weight: 199 KB
Volume: 271
Category: Article
ISSN: 0022-3093
DOI: 10.1016/s0022-3093(00)00084-3

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Defects at the (1 1 0) surface of rutile

Defects at the (1 1 0) surface of rutile TiO2 from ab initio calculations

✍ Tor S. Bjørheim; Akihide Kuwabara; Chris E. Mohn; Truls Norby 📂 Article 📅 2012 🏛 Elsevier Science 🌐 English ⚖ 932 KB

An ab initio study of H2 interaction wit

An ab initio study of H2 interaction with the Pu (1 0 0) surface

✍ M.N. Huda; A.K. Ray 📂 Article 📅 2005 🏛 Elsevier Science 🌐 English ⚖ 395 KB

Optical and EPR properties of point defe

Optical and EPR properties of point defects at a crystalline silica surface: Ab initio embedded-cluster calculations

✍ Giordano, L.; Sushko, P. V.; Pacchioni, G.; Shluger, A. L. 📂 Article 📅 2007 🏛 The American Physical Society 🌐 English ⚖ 268 KB

Ab initio calculations on the interactio

Ab initio calculations on the interaction of oxygen containing ligands with alkali cations. The system H2CO/Li+

✍ Peter Russegger; Peter Schuster 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 402 KB

Silanol as a model for the free hydroxyl

Silanol as a model for the free hydroxyl of amorphous silica: Ab initio calculations of the interaction with ammonia

✍ P. Ugliengo; V.R. Saunders; E. Garrone 📂 Article 📅 1989 🏛 Elsevier Science ⚖ 49 KB

Silanol as a model for the free hydroxyl

Silanol as a model for the free hydroxyl of amorphous silica: Ab initio calculations of the interaction with formaldehyde

✍ P. Ugliengo; V.R. Saunders; E. Garrone 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 575 KB

Literature vibrational data concerning the interaction of formaldehyde with the isolated hydroxyl of amorphous silica are compared with the results of ab initio calculations by both the Hartree-Fock and correlated through perturbative technique (MP2 and MP3). Silanol H$iOH is chosen to mimic the sil