21 citations · 21 across the 4 of their papers we have counts for
4 papers
Separation of Flexible Enantiomers Using Shear Flow
Minh Nhat Pham, Levi Cherek, J. Daniel Gezelter
Mechanical separation of enantiomers is an attractive alternative to synthetic methods for producing enantiopure samples. Shear flow that produces solution vorticity has been shown…
Elucidating Trace Gas Interactions with Ice Surfaces using Molecular Dynamics
Benjamin M. Harless, J. Daniel Gezelter
Recent experimental work carried out by Yettapu, Manning, and Cyran on ice / vapor interfaces revealed changes in sum frequency generation (SFG) signals at ~ 3170 cm dependi…
Molecular dynamics of ice-active solutions at ice-water interfaces
Benjamin M. Harless, Jasmine K. Sindelar, J. Daniel Gezelter
Small molecules that interact strongly with water were the subject of this molecular dynamics (MD) study. These solutes include a cryoprotectant (DMSO), a polyalcohol [CH(OH)$_…
Polarizable Potentials For Metals: The Density Readjusting Embedded Atom Method (DR-EAM)
Hemanta Bhattarai, Kathie E. Newman, J. Daniel Gezelter
In simulations of metallic interfaces, a critical aspect of metallic behavior is missing from the some of the most widely used classical molecular dynamics force fields. We present…