id	author	title	date	pages	extension	mime	words	sentence	flesch	summary	cache	txt
02870v86507	Jiale Shi	Computing Free Energy Landscapes for Materials Design	2022		.txt	text/plain	183	7	12	This dissertation explores computational free energy calculations in different simulation scales, including lattice models, atomistic models, coarse-grained models, quantum models, via different molecular simulation methods, including Monte Carlo simulations, classical molecular dynamics simulations, and first principle molecular dynamics simulations to illustrate the inside mechanisms. Next, we explore the confirmation free energy in gold clusters via first principle molecular dynamics simulations.	cache/02870v86507.txt	txt/02870v86507.txt