A mean field approach that combines quantum mechanics and molecular dynamics simulation: the water molecule in liquid water
β Scribed by M.L.Sanchez Mendoza; M.A. Aguilar; F.J.Olivares del Valle
- Book ID
- 114142774
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 920 KB
- Volume
- 426
- Category
- Article
- ISSN
- 0166-1280
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π SIMILAR VOLUMES
A theoretical model to investigate chemical processes in solution is described. It is based on the use of a coupled density functional/molecular mechanics Hamiltonian. The most interesting feature of the method is that it allows a detailed study of the solute's electronic distribution and of its flu
A combined ab initio density functional and classical molecular dynamics simulation is carried out for a quantum water molecule in aquaeous solution. The dipole moment and ground state energy are obtained for SPC and TIP3P water models. Both local spin density and Perdew nonlocal fimctionals are use
## 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
In this work, we present a way to exploit the data from molecular dynamics (MD) simulations in order to obtain the solvation response in polar solvents. We show how simulations of SPC/E water can be used in combination with a continuum model for solvation dynamics which allows a molecular, quantum m