id	author	title	date	pages	extension	mime	words	sentence	flesch	summary	cache	txt
q811kh07p8f	Sichi Li	Extra-Framework Cations in Zeolites: Relationship between Their Stability, Reactivity and Al Support Proximity	2019		.txt	text/plain	171	6	12	I will describe considerations important in model construction, applications of ab initio molecular dynamics to structure annealing and accurate computations of reaction and activation free energies, first-principles thermodynamics approaches for predicting site speciation at realistic conditions, and approaches for predicting heteroatom distributions into material models. Computational models of zeolites must capture their three-dimensional structure, the intrinsic microscopic heterogeneity introduced by heteroatom substitutions that underlie their interesting chemical behavior, and the dynamic nature of reactive sites within the pores of molecular dimensions.	cache/q811kh07p8f.txt	txt/q811kh07p8f.txt