21 citations · 23 across the 4 of their papers we have counts for
4 papers
Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methods
Prakash Mishra, Yoh Yamamoto, J. Karl Johnson +3
We study the effect of self-interaction errors on the barrier heights of chemical reactions. For this purpose we use the well-known Perdew-Zunger [J. P. Perdew and A. Zunger, Phys.…
Hybrid path integral Monte Carlo simulation of rigid diatomic molecules: effect of quantized rotations on the selectivity of hydrogen isotopes in carbon nanotubes
G. Garberoglio, J. K. Johnson
We present a multiple time step algorithm for hybrid path integral Monte Carlo simulations involving rigid linear rotors. We show how to calculate the quantum torques needed in the…
Wetting transition of water on graphite and other surfaces
S. M. Gatica, J. K. Johnson, X. C. Zhao +1
A wetting transition occurs when the contact angle of a liquid drop on a surface changes from a nonzero value to zero. Such a transition has never been observed for water on any so…
Axial phase of quantum fluids in nanotubes
S. M. Gatica, G. Stan, M. M. Calbi +2
We explore the equations of state and other properties of various quantum fluids (3He, 4He, their mixtures, and H_2) confined within individual carbon nanotubes. Above a threshold…