✦ LIBER ✦

Ab initio calculations of free-energy reaction barriers

✍ Scribed by Bucko, T

Book ID: 120348695
Publisher: Institute of Physics
Year: 2008
Tongue: English
Weight: 465 KB
Volume: 20
Category: Article
ISSN: 0953-8984
DOI: 10.1088/0953-8984/20/6/064211

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Calculation of free energies from ab ini

Calculation of free energies from ab initio calculation

✍ Ackland, G J 📂 Article 📅 2002 🏛 Institute of Physics 🌐 English ⚖ 289 KB

Ab Initio versusCNDO barrier calculation

Ab Initio versusCNDO barrier calculations

✍ E. L. Wagner 📂 Article 📅 1971 🏛 Springer 🌐 English ⚖ 549 KB

Ab Initio versusCNDO barrier calculation

Ab Initio versusCNDO barrier calculations

✍ E. L. Wagner 📂 Article 📅 1971 🏛 Springer 🌐 English ⚖ 496 KB

: Ab initio total-energy calculations

✍ Iddir, Hakim; Öğüt, Serdar; Zapol, Peter; Browning, Nigel D. 📂 Article 📅 2007 🏛 The American Physical Society 🌐 English ⚖ 384 KB

Towards Accurate Ab Initio QM/MM Calcula

Towards Accurate Ab Initio QM/MM Calculations of Free-Energy Profiles of Enzymatic Reactions

✍ Rosta, Edina; Klähn, Marco; Warshel, Arieh 📂 Article 📅 2006 🏛 American Chemical Society 🌐 English ⚖ 503 KB

AB initio calculation of activation ener

AB initio calculation of activation energy for an SN2 reaction

✍ A. Dedieu; A. Veillard 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 291 KB

The activation enera of the SN2 reaction I?--t CII3F -KM3 + F-is found equal to 7.9 kcal/mole through ab initio calculations of the reactants and of the transition state [FCH3FJ-. This value results almost solely from the contribution of d-type polarization functions.