Groupy: An Open‐Source Toolkit for Molecular Simulation and Property Calculation
R Liu, L Wang, X Zhang, G Li - Journal of Computational …, 2025 - Wiley Online Library
In this work, an open‐source, versatile, and flexible code named Groupy is present for
calculating various molecular properties and preparing input files of molecular simulation …
calculating various molecular properties and preparing input files of molecular simulation …
Harnessing Physics-inspired Machine Learning to Design Nanocluster Catalysts for Dehydrogenating Liquid Organic Hydrogen Carriers
Using liquid organic hydrogen carriers for the trans-oceanic shipment of hydrogen requires
selective and low-cost dehydrogenation catalysts. Machine learning methods can accelerate …
selective and low-cost dehydrogenation catalysts. Machine learning methods can accelerate …
Revealing Structural and Spin-state Dependent Reactivity of Single Atom Catalysts (SACs) with Systematically Improvable Computational Tools
H Jia - 2024 - dspace.mit.edu
Efficient catalysts are essential for advancing energy conversion and storage technologies,
particularly for challenging reactions such as methane-to-methanol conversion and the …
particularly for challenging reactions such as methane-to-methanol conversion and the …