𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Hydrogen bonding in liquid water: An ab initio QM/MM MD simulation study

✍ Scribed by D. Xenides; B.R. Randolf; B.M. Rode


Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
279 KB
Volume
123
Category
Article
ISSN
0167-7322

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Ab initio study of hydrogen bonding in t
✍ David Feller; Martin W. Feyereisen πŸ“‚ Article πŸ“… 1993 πŸ› John Wiley and Sons 🌐 English βš– 824 KB

Three hydrogen-bonded minima on the phenol-water, C6H50H-H20, potential energy surface were located with 3-21G and 6-31G\*\* basis sets at both Hartree-Fock and MP2 levels of theory. MP2 binding energies were computed using large "correlation consistent" basis sets that included extra diffuse functi

Structure-breaking effects of solvated R
✍ Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 198 KB πŸ‘ 1 views

## Abstract Structural properties of the hydrated Rb(I) ion have been investigated by __ab initio__ quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) simulations at the double‐zeta HF quantum mechanical level. The first shell coordination number was found to be 7.1, and severa

Hydrogen bonding in oxirane…HF; an ab in
✍ Alan Hinchliffe πŸ“‚ Article πŸ“… 1981 πŸ› Elsevier Science βš– 264 KB

Large basis set gaussian orbital SCF-MO calculations including geometry optimization are reported for the hydrogen bonded complex oxirane...HF. R,(O... H) is predicted to be 181.2 pm, D,(O... H) is predicted to be 34.6 kJ mol-1 and the change in dipole moment on complex formation is predicted to be

Water cluster approach to study hydrogen
✍ Eugene S. Kryachko πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 695 KB

Fifteen different structures of the water hexamer found ab initio within ## Ε½ . the 6-311G d, p basis set in the interval of 1.75 kcalrmol above the global minimum represent an unprecedented wide range of conformational plasticity of liquid water. The present work also provides the first ab initi