3 papers
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…
cond-mat.soft2018
Global topology of contact force networks: new insight into shear thickening suspensions
Lance E. Edens, Sidhant Pednekar, Jeffrey F. Morris +3
Highly concentrated or 'dense" particle suspensions can undergo a sharp increase in viscosity, or shear thickening, under applies stress. Understanding the fundamental features lea…