13 citations · 13 across the 4 of their papers we have counts for
4 papers · 1 filter
Democratizing Atomistic Simulation Workflows for the AI Era with the Quantum Accelerator
Andrew S. Rosen, Naisargi Goyal, Brad Ayers +25
We present the Quantum Accelerator (QuAcc), an open-source workflow library for atomistic simulations with an emphasis on quantum-mechanical calculations. QuAcc provides predefined…
Equilibrium Thermochemistry and Crystallographic Morphology of Manganese Sulfide Nanocrystals
Junchi Chen, Tamilarasan Subramani, Deep Mekan +8
Manganese sulfide (MnS) is a p-type magnetic semiconductor whose physicochemical properties are sensitive to nanocrystal (NC) morphology, yet the thermodynamic driving forces gover…
The Rise of Generative AI for Metal-Organic Framework Design and Synthesis
Chenru Duan, Aditya Nandy, Shyam Chand Pal +17
Advances in generative artificial intelligence are transforming how metal-organic frameworks (MOFs) are designed and discovered. This Perspective introduces the shift from laboriou…
Adsorbate phase transitions on nanoclusters from nested sampling
Thanawitch Chatbipho, Ray Yang, Robert B. Wexler +1
Nested sampling was employed to investigate adsorption equilibria on the truncated-octahedral Lennard-Jones nanocluster LJ while systematically varying adsorbate-surface wel…