62 citations · 198 across the 5 of their papers we have counts for
5 papers
Dimension-free path-integral molecular dynamics without preconditioning
Roman Korol, Jorge L. Rosa-Raíces, Nawaf Bou-Rabee +1
Convergence with respect to imaginary-time discretization is an essential part of any path-integral-based calculation. However, an unfortunate property of existing non-precondition…
Cayley modification for strongly stable path-integral and ring-polymer molecular dynamics
Roman Korol, Nawaf Bou-Rabee, Thomas F. Miller
Path-integral-based molecular dynamics (MD) simulations are widely used for the calculation of numerically exact quantum Boltzmann properties and approximate dynamical quantities.…
Machine Learning Prediction of DNA Charge Transport
Roman Korol, Dvira Segal
First principle calculations of charge transfer in DNA molecules are computationally expensive given that charge carriers migrate in interaction with intra- and inter-molecular ato…
From exhaustive simulations to key principles in DNA nanoelectronics
Roman Korol, Dvira Segal
Charge transfer can take place along double helical DNA over distances as long as 30 nanometers. However, given the active role of the thermal environment surrounding charge carrie…
Thermopower of molecular junctions: Tunneling to hopping crossover in DNA
Roman Korol, Michael Kilgour, Dvira Segal
We study the electrical conductance and the thermopower of single-molecule junctions, and reveal signatures of different transport mechanisms: off-resonant tunneling, on-re…