225 citations · 317 across the 5 of their papers we have counts for
5 papers
Permutation-adapted complete and independent basis for atomic cluster expansion descriptors
James M. Goff, Charles Sievers, Mitchell A. Wood +1
Atomic cluster expansion (ACE) methods provide a systematic way to describe particle local environments of arbitrary body order. For practical applications it is often required tha…
UV-Visible Absorption Spectra of Solvated Molecules by Quantum Chemical Machine Learning
Zekun Chen, Fernanda C. Bononi, Charles A. Sievers +2
Predicting UV-visible absorption spectra is essential to understanding photochemical processes and designing energy materials. Quantum chemical methods can deliver accurate calcula…
Engineering thermal transport across layered graphene-MoS2 superlattices
Aditya Sood, Charles Sievers, Yong Cheol Shin +7
Layering two-dimensional van der Waals materials provides unprecedented control over atomic placement, which could enable tailoring of vibrational spectra and heat flow at the sub-…
Influence of Boundaries and Thermostatting on Nonequilibrium Molecular Dynamics Simulations of Heat Conduction in Solids
Zhen Li, Shiyun Xiong, Charles Sievers +7
Nonequilibrium molecular dynamics (NEMD) has been extensively used to study thermal transport at various length scales in many materials. In this method, two local thermostats at d…
Thermal Transport Across Graphene Step Junctions
Miguel Munoz Rojo, Zuanyi Li, Charles Sievers +8
Step junctions are often present in layered materials, i.e. where single-layer regions meet multi-layer regions, yet their effect on thermal transport is not understood to date. He…