The Coordination of Uranyl in Water: A Combined Quantum Chemical and Molecular Simulation Study.
β Scribed by Daniel Hagberg; Gunnar Karlstroem; Bjoern O. Roos; Laura Gagliardi
- Publisher
- John Wiley and Sons
- Year
- 2006
- Weight
- 8 KB
- Volume
- 37
- Category
- Article
- ISSN
- 0931-7597
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract Structural and dynamical properties of the Tl(I) ion in dilute aqueous solution have been investigated by __ab initio__ quantum mechanics in combination with molecular mechanics. The first shell plus a part of the second shell were treated by quantum mechanics at HartreeβFock level, the
The Brandi reaction is the transformation of spiro[cyclopropane-1,5Π-isoxazolidines] into tetrahydropyridones under thermal conditions. According to calculations performed by the restricted and unrestricted density functional theory and post-Hartree-Fock single-and multireference methods of ab initi
## Abstract An __ab initio__ quantum mechanical charge field molecular dynamics simulation was carried out for one methanol molecule in water to analyze the structure and dynamics of hydrophobic and hydrophilic groups. It is found that water molecules around the methyl group form a cageβlike struct