𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The structure of FCOO− in aqueous solution: density functional methodologies and ab initio study

✍ Scribed by M. Masamura


Book ID
114143721
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
136 KB
Volume
492
Category
Article
ISSN
0166-1280

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Ab initio and density functional theory
✍ Branko S. Jursic 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 384 KB

The HF, MP2, QCISD(T), G1, G2, and G2MP2 ab initio and twenty-two density functional theory (DFT) methods were used to perform the computational studies of the syn-and cis-diazene transformation into trans-diazene. In all calculations the Gaussian type 6-311 + G(2d,2p) basis set was used. The DFT co

Structure and dynamics of phosphate ion
✍ Andreas B. Pribil; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 450 KB 👁 1 views

## Abstract A simulation of phosphate in aqueous solution was carried out employing the new QMCF MD approach which offers the possibility to investigate composite systems with the accuracy of a QMMM method but without the time consuming creation of solute–solvent potential functions. The data of th