16 citations · 16 across the 1 of their papers we have counts for
4 papers
Solvent reaction coordinate for an S2 reaction
Christian Leitold, Christopher J. Mundy, Marcel D. Baer +2
We study the prototypical SN2 reaction Cl + CHCl CHCl + Cl in water using quantum mechanics / molecular mechanics (QM/MM) computer simulations with transition…
CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben +36
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is…
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…
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…