Electron dynamics in the aromatic pi cloud quench and amplify specific vibrational signals from a single water molecule bound to pyrene anion.
Evaluation of the mace force field architecture: From medicinal chemistry to materials science.The Journal of Chemical Physics, 159(4), July 2023
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mlip v2 is a new software release that integrates API redesign, e3j backend, eSEN model, improved charge modeling, and expanded simulation capabilities to support larger-scale molecular modeling.
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Electron dynamics mediate the water-carbon {\pi} bond
Electron dynamics in the aromatic pi cloud quench and amplify specific vibrational signals from a single water molecule bound to pyrene anion.
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Machine Learning Interatomic Potentials: Advancing Open-Source Software for Efficient and Scalable Molecular Simulation
mlip v2 is a new software release that integrates API redesign, e3j backend, eSEN model, improved charge modeling, and expanded simulation capabilities to support larger-scale molecular modeling.
- Modeling phase separation in polymer-derived silicon carbonitride ceramics through extended machine learning molecular dynamics