Adrian E. Roitberg

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Papers (6)

1. The Generalized Boltzmann Distribution is the Only Distribution in Which the Gibbs-Shannon Entropy Equals the Thermodynamic Entropy cond-mat.stat-mech · 2019 · author #3
2. Multidimensional Replica Exchange simulations for Efficient constant pH and Redox Potential Molecular Dynamics physics.chem-ph · 2018 · author #2
3. Redox potential replica exchange molecular dynamics at constant pH in AMBER: Implementation and validation physics.chem-ph · 2018 · author #3
4. Less is more: sampling chemical space with active learning physics.comp-ph · 2018 · author #5
5. ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules physics.chem-ph · 2017 · author #3
6. ANI-1: An extensible neural network potential with DFT accuracy at force field computational cost physics.chem-ph · 2016 · author #3

Mentions

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Frequent Coauthors

• Justin S. Smith 3 shared papers
• Olexandr Isayev 3 shared papers
• Ben Nebgen 1 shared papers
• Emilio Gallicchio 1 shared papers
• Marcos S. Amaral 1 shared papers
• Nicholas Lubbers 1 shared papers
• Vin\'icius Wilian D. Cruzeiro 1 shared papers
• Vinicius Wilian D. Cruzeiro 1 shared papers
• Xiang Gao 1 shared papers