Yihan Shao to Thermodynamics
This is a "connection" page, showing publications Yihan Shao has written about Thermodynamics.
Connection Strength
0.449
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Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions. J Chem Theory Comput. 2021 Sep 14; 17(9):5745-5758.
Score: 0.180
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Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations. Molecules. 2018 Sep 29; 23(10).
Score: 0.147
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Facilitating ab initio QM/MM free energy simulations by Gaussian process regression with derivative observations. Phys Chem Chem Phys. 2022 Oct 27; 24(41):25134-25143.
Score: 0.049
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Efficient Computation of Free Energy Surfaces of Diels?Alder Reactions in Explicit Solvent at Ab Initio QM/MM Level. Molecules. 2018 Sep 28; 23(10).
Score: 0.037
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Do Better Quality Embedding Potentials Accelerate the Convergence of QM/MM Models? The Case of Solvated Acid Clusters. Molecules. 2018 Sep 26; 23(10).
Score: 0.037