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physics.chem-ph2020
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-ph2019
NMR chemical shift of from first principles. Assessment of error cancellation in NMR chemical shift computations in chemically distinct reference and targeted systems
Ernesto Martinez-Baez, Rulin Feng, Carolyn I. Pearce +2
Predicting accurate NMR chemical shieldings relies upon cancellation of different types of error in the ab initio methodology used to calculate the shielding tensor of the analyte…