144 citations · 246 across the 4 of their papers we have counts for
4 papers
Generalized models for bond percolation transitions of associative polymers
Jeong-Mo Choi, Anthony A. Hyman, Rohit V. Pappu
Associative polymers with sticker-and-spacer architectures undergo phase transitions that combine phase separation and bond percolation. Here, we generalize mean-field models for b…
Crystal lattice properties fully determine short-range interaction parameters for alkali and halide ions
Albert H. Mao, Rohit V. Pappu
Accurate models of alkali and halide ions in aqueous solution are necessary for computer simulations of a broad variety of systems. Previous efforts to develop ion force fields hav…
Exact recording of Metropolis-Hastings-class Monte Carlo simulations using one bit per sample
Albert H. Mao, Rohit V. Pappu
The Metropolis-Hastings (MH) algorithm is the prototype for a class of Markov chain Monte Carlo methods that propose transitions between states and then accept or reject the propos…
Satisfying the fluctuation theorem in free energy calculations with Hamiltonian replica exchange
Matthew A. Wyczalkowski, Rohit V. Pappu
A novel error measure, referred to as the hysteresis error, is developed from the Crooks fluctuation theorem to evaluate sampling quality in free energy calculations. Theory and nu…