6 citations · 6 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2024
Density Functional Theory Calculations of the thermochemistry of the dehydration of 2-propanol
Eugene Stephane Mananga, Aissata Diop, Paulin Dongomale +2
Electronic structure theory provides a foundation for understanding chemical transformations and processes in complex chemical environments. Our work is focused on the NWChemEx pro…
cs.DC2020★ 6 cited
Scalable HPC and AI Infrastructure for COVID-19 Therapeutics
Hyungro Lee, Andre Merzky, Li Tan +15
COVID-19 has claimed more 1 million lives and resulted in over 40 million infections. There is an urgent need to identify drugs that can inhibit SARS-CoV-2. In response, the DOE re…