Protonation-induced stereoisomerism in nicotine: Conformational studies using classical (AMBER) and ab initio (Car-Parrinello) molecular dynamics. - Philip S. Hammond; Yudong Wu; Rebecca Harris; Todd J. Minehardt; Roberto Car; Jeffrey D. Schmitt (J. Comput. Aided Mol. Des., 2005)

Fernbach award. - Roberto Car; Michele Parrinello (SC, 2009)

Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics. - Linfeng Zhang 002; Jiequn Han; Han Wang 006; Roberto Car; Weinan E (CoRR, 2017)

End-to-end Symmetry Preserving Inter-atomic Potential Energy Model for Finite and Extended Systems. - Linfeng Zhang 002; Jiequn Han; Han Wang 006; Wissam Saidi; Roberto Car; Weinan E (NeurIPS, 2018)

Active Learning of Uniformly Accurate Inter-atomic Potentials for Materials Simulation. - Linfeng Zhang 002; De-Ye Lin; Han Wang 006; Roberto Car; Weinan E (CoRR, 2018)

Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning. - Weile Jia; Han Wang 006; Mohan Chen 002; Denghui Lu; Lin Lin 001; Roberto Car; Weinan E; Linfeng Zhang 002 (SC, 2020)

86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy. - Denghui Lu; Han Wang 006; Mohan Chen 002; Jiduan Liu; Lin Lin 001; Roberto Car; Weinan E; Weile Jia; Linfeng Zhang 002 (CoRR, 2020)

86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy. - Denghui Lu; Han Wang 006; Mohan Chen 002; Lin Lin 001; Roberto Car; Weinan E; Weile Jia; Linfeng Zhang 002 (Comput. Phys. Commun., 2021)