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physics.chem-ph2025★ 70 cited
The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models
Daniel S. Levine, Muhammed Shuaibi, Evan Walter Clark Spotte-Smith +20
Machine learning (ML) models hold the promise of transforming atomic simulations by delivering quantum chemical accuracy at a fraction of the computational cost. Realization of thi…
quant-ph2025
Towards Accurate Mixed Quantum Classical Simulations of Vibrational Polaritonic Chemistry
Muhammad R. Hasyim, Arkajit Mandal, David R. Reichman
Interest in vibrational polaritonic chemistry, where ground-state chemical kinetics are modified via confined optical modes in a cavity, has surged in recent years. Although models…