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1. A study of solvation energy using molecular dynamics and density functional theory

open_access
Open Access
Author:
Cai, Yusheng
Title:
A study of solvation energy using molecular dynamics and density functional theory
Area of Honors:
Chemical Engineering
Keywords:
Molecular Dynamics
Density Functional Theory
Solvation energy
Thermodynamic integration
Gromacs
proton
water
File:
Download Senior_Thesis_4_8_2019.pdf
Thesis Supervisors:
Scott Thomas Milner, Thesis Supervisor
Dr. Wayne Roger Curtis, Thesis Honors Advisor