(1995). Molecular dynamics study of water adopting a potential function with explicit atomic dipole moments and anisotropic polarizabilities. Chemical Physics, 191(1-3), 195-202.Astrand, P.-O.; Linse, P.; Karlstrom, G. Molecular dynamics study of water adopting a potential function with ...
Perspective on “Molecular dynamics study of liquid water”Perspective on “Molecular dynamics study of liquid water”Molecular dynamics – Liquid waterThe first molecular dynamics simulation of liquid water by Rahman and Stillinger was the cornerstone of much subsequent research, including molecular dynam...
Molecular dynamics simulation for liquid water using a polarizable and flexible potential. Int J of Quant Chem. 1992;42:1209.Corongiu, G. (1992) ‘Molecular Dynamics Simulations for Liquid Water Using a Polarizable and Flexible Potential’, Int’l J. Quantum Chem. 42 , 1209–1235....
H. Molecular dynamics study of liquid water. J. Chem. Phys. 55, 3336–3359 (1971). Article CAS Google Scholar Boutron, P. & Alben, A. Structural model for amorphous solid water. J. Chem. Phys. 62, 4848–4853 (1975). Article CAS Google Scholar Jorgensen, W. L., Chandrasekhar, ...
To investigate these interactions, in this work, molecular dynamics (MD) simulations were carried out to study binary and ternary mixtures of the ionic liquid 1-ethyl-3-methylimidazolium acetate ([C2mim][OAc]) with water and a cellulose oligomer. Simulations of a cellulose oligomer dissolved in ...
Molecular Dynamics Study of Liquid Water Abstract A sample of water, consisting of 216 rigid molecules at mass density 1 gm/cm3, has been simulated by computer using the molecular dynamics techniq... A Rahman,FH Stillinger - 《Journal of Chemical Physics》 被引量: 1385发表: 1971年 ...
Molecular Dynamics Study In subject area: Chemistry On the other hand, molecular dynamics studies the time evolution, called the trajectory, of the coordinates and the state of a macromolecular structure. From: Atomically Precise Metal Nanoclusters, 2023 ...
Since the structures, especially main chain conformations, of two EF-lobes in holo-form are quite similar; this is a good example to evaluate the effect of side chains for structural dynamics. We analyzed the structure of calmodulin using molecular dynamics and found differences in conformational ...
The behavior of liquid water under an electric field is a crucial phenomenon in science and engineering. However, its detailed description at a microscopic level is difficult to achieve experimentally. Here we report on the first ab initio molecular-dynamics study on water under an electric field....
Molecular Dynamics Study of Water and Ions Transported during the Nanopore CaScium Silicate Phase: Case Study of Jennite D. Hou, Z. Li, Molecular dynamics study of water and ions transported during the nanopore calcium silicate phase: case study of jennite, J. Mater. ... Dongshuai,Hou,...