13 citations · 13 across the 4 of their papers we have counts for
5 papers
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…
FreeBird.jl: An Extensible Toolbox for Simulating Interfacial Phase Equilibria
Ray Yang, Junchi Chen, Douglas Thibodeaux +1
We present FreeBird, an extensible Julia-based platform for computational studies of phase equilibria at generic interfaces. The package supports a range of system configurations,…
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…