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cond-mat.mtrl-sci2025
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…
cond-mat.mtrl-sci2024★ 1 cited
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…