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Molecular Dynamics Simulations of End-to-End Contact Formation in Hydrocarbon Chains in Water and Aqueous Urea Solution

✍ Scribed by Mountain, Raymond D.; Thirumalai, D.


Book ID
120052117
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
202 KB
Volume
125
Category
Article
ISSN
0002-7863

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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