65 citations · 73 across the 4 of their papers we have counts for
4 papers
Finding the temperature window for atomic layer deposition of ruthenium metal via efficient phonon calculations
Alexandr Fonari, Simon D. Elliott, Casey N. Brock +3
We investigate the use of first principles thermodynamics based on periodic density functional theory (DFT) to examine the gas-surface chemistry of an oxidized ruthenium surface re…
Efficient Long-Range Machine Learning Force Fields for Liquid and Materials Properties
John L. Weber, Rishabh D. Guha, Garvit Agarwal +10
Machine learning force fields (MLFFs) have emerged as a sophisticated tool for cost-efficient atomistic simulations approaching DFT accuracy, with recent message passing MLFFs able…
Robust and effective ab initio molecular dynamics simulations on the GPU cloud infrastructure using the Schrödinger Materials Science Suite
Alexandr Fonari, Garvit Agarwal, Subodh C. Tiwari +3
Ab initio Born-Oppenheimer molecular dynamics (AIMD) is a valuable method for simulating physico-chemical processes of complex systems, including reactive systems, and for training…
How will quantum computers provide an industrially relevant computational advantage in quantum chemistry?
V. E. Elfving, B. W. Broer, M. Webber +4
Numerous reports claim that quantum advantage, which should emerge as a direct consequence of the advent of quantum computers, will herald a new era of chemical research because it…