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Angewandte Chemie (International Ed. in English)|September 8, 2022
Algorithmic Explorations of Unimolecular and Bimolecular Reaction SpacesQiyuan Zhao, Brett M SavoieJournal of Chemical Information and Modeling|March 12, 2020
Self-Consistent Component Increment Theory for Predicting Enthalpy of FormationQiyuan Zhao, Brett M SavoieProceedings of the National Academy of Sciences of the United States of America|August 14, 2023
Deep reaction network exploration of glucose pyrolysisQiyuan Zhao, Brett M SavoieNature Computational Science|January 13, 2024
Simultaneously improving reaction coverage and computational cost in automated reaction prediction tasksQiyuan Zhao, Brett M SavoieThe Journal of Physical Chemistry. A|March 22, 2024
Graph to Activation Energy Models Easily Reach Irreducible Errors but Show Limited TransferabilitySai Mahit Vadaddi, Qiyuan Zhao, Brett M SavoieJournal of the American Chemical Society|March 8, 2023
Thermally Accessible Prebiotic Pathways for Forming Ribonucleic Acid and Protein Precursors from Aqueous Hydrogen CyanideQiyuan Zhao, Sanjay S Garimella, Brett M SavoieJournal of Chemical Theory and Computation|April 11, 2022
Conformational Sampling for Transition State Searches on a Computational BudgetQiyuan Zhao, Hsuan-Hao Hsu, Brett M SavoieJournal of Chemical Information and Modeling|May 25, 2021
Transferable Ring Corrections for Predicting Enthalpy of Formation of Cyclic CompoundsQiyuan Zhao, Nicolae C Iovanac, Brett M SavoieNature Communications|August 18, 2022
Deep reaction network exploration at a heterogeneous catalytic interfaceQiyuan Zhao, Yinan Xu, Jeffrey Greeley, et al.Journal of Chemical Theory and Computation|June 18, 2025
Graphically Defined Model Reactions Are Extensible, Accurate, and Systematically ImprovableQiyuan Zhao, Veerupaksh Singla, Hsuan-Hao Hsu, et al.Pageof 12