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physics.chem-ph2020★ 21 cited
Representations of Energy Landscapes by Sublevelset Persistent Homology: An Example With n-Alkanes
Joshua Mirth, Yanqin Zhai, Johnathan Bush +8
Encoding the complex features of an energy landscape is a challenging task, and often chemists pursue the most salient features (minima and barriers) along a highly reduced space,…
physics.chem-ph2020★ 205 cited
Size Dependence of Lattice Parameter and Electronic Structure in CeO 2 Nanoparticles
Damien Prieur, Walter Bonani, Karin Popa +11
Intrinsic properties of a compound (e.g., electronic structure, crystallographic structure, optical and magnetic properties) define notably its chemical and physical behavior. In t…