3 papers
cond-mat.mtrl-sci2026
The Future of Computing for Materials Science Challenges
Phalgun Lolur, Richard P. Padbury, George H. Booth +10
Materials discovery increasingly relies on the coordinated use of theory, computation, experiment, data-driven methods, and emerging quantum technologies, yet the full potential of…
physics.chem-ph2025
Quantum simulation of CO chemisorption in an amine-functionalized metal-organic framework
Jonathan R. Owens, Marwa H. Farag, Pooja Rao +1
We perform a series of calculations using simulated QPUs, accelerated by the NVIDIA CUDA-Q platform, focusing on a molecular analog of an amine-functionalized metal-organic framewo…
cond-mat.mtrl-sci2025
A combined statistical mechanical and ab initio approach to understanding H2O/CO2 co-adsorption in mmen-Mg2(dobpdc)
Jonathan R. Owens, Bojun Feng, Jie Liu +1
We study the effects of H2O on CO2 adsorption in an amine-appended variant of the metal-organic framework Mg2(dobpdc), which is known to exhibit chaining behavior that presents in…