Instantaneous normal mode analysis of hydrated electron solvation dynamics
The instantaneous normal mode (INM) method is implemented in the context of mixed quantum-classical molecular dynamics (MD) simulations and applied to the analysis of the short-time solvation dynamics...
The instantaneous normal mode (INM) method is implemented in the context of mixed quantum-classical molecular dynamics (MD) simulations and applied to the analysis of the short-time solvation dynamics...
Effect of competition between Coulomb and dispersion forces on phase transitions in ionic systems
A restricted primitive model (RPM) for ionic systems in which the Coulomb and hard-core interactions are supplemented with short-range (SR) interactions between all the components, including solvent p...
A restricted primitive model (RPM) for ionic systems in which the Coulomb and hard-core interactions are supplemented with short-range (SR) interactions between all the components, including solvent p...
A new united atom force field for 
-olefins
J. Chem. Phys. 114, 3612 (2001); doi:10.1063/1.1343487
Issue Date: 22 February 2001
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A new united-atom force field is proposed for -olefins. The proposed force field is used to study vapor–liquid equilibria for pure components and binary mixtures. Results of phase equilibria simulations are found to be in good agreement with available experimental data. ©2001 American Institute of Physics.
-olefins. The proposed force field is used to study vapor–liquid equilibria for pure components and binary mixtures. Results of phase equilibria simulations are found to be in good agreement with available experimental data. ©2001 American Institute of Physics.
| History: | Received 3 April 2000; accepted 1 December 2000 |
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http://link.aip.org/link/?JCPSA6/114/3612/1 |
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