Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach
Grambow, Colin A, Li, Yi-Pei, Green, William H
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (11.07.2019)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (11.07.2019)
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Journal Article
Learning to Optimize Molecular Geometries Using Reinforcement Learning
Ahuja, Kabir, Green, William H, Li, Yi-Pei
Published in Journal of chemical theory and computation (09.02.2021)
Published in Journal of chemical theory and computation (09.02.2021)
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Journal Article
Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry
Li, Yi-Pei, Han, Kehang, Grambow, Colin A, Green, William H
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.03.2019)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.03.2019)
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Journal Article
Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules
Li, Yi-Pei, Bell, Alexis T, Head-Gordon, Martin
Published in Journal of chemical theory and computation (14.06.2016)
Published in Journal of chemical theory and computation (14.06.2016)
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Journal Article
Tailoring parameters for QM/MM simulations: accurate modeling of adsorption and catalysis in zirconium-based metal-organic frameworks
Kao, Yu-Chi, Wang, Yi-Ming, Yeh, Jyun-Yi, Li, Shih-Cheng, Wu, Kevin C-W, Lin, Li-Chiang, Li, Yi-Pei
Published in Physical chemistry chemical physics : PCCP (31.07.2024)
Published in Physical chemistry chemical physics : PCCP (31.07.2024)
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Journal Article
Effect of carbon nanotubes addition on thermoelectric properties of Ca3Co4O9 ceramics
Li, Ya-Nan, Wu, Ping, Zhang, Shi-Ping, Pei, Yi-Li, Yang, Jin-Guang, Chen, Sen, Wang, Li
Published in Chinese physics B (01.03.2022)
Published in Chinese physics B (01.03.2022)
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Journal Article
Comparative Analysis of Uncoupled Mode Approximations for Molecular Thermochemistry and Kinetics
Li, Shih-Cheng, Lin, Yen-Chun, Li, Yi-Pei
Published in Journal of chemical theory and computation (08.11.2022)
Published in Journal of chemical theory and computation (08.11.2022)
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Journal Article
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Epifanovsky, Evgeny, Gilbert, Andrew T. B., Feng, Xintian, Mardirossian, Narbe, White, Alec F., Coons, Marc P., Gan, Zhengting, Kaliman, Ilya, Kussmann, Jörg, Lange, Adrian W., Levine, Daniel S., Plasser, Felix, You, Zhi-Qiang, Alguire, Ethan, Andersen, Josefine H., Athavale, Vishikh, Barton, Dennis, Begam, Khadiza, Behn, Andrew, Carreras, Abel, Chakraborty, Romit, Chien, Alan D., Cofer-Shabica, Vale, Dasgupta, Saswata, de Wergifosse, Marc, Diedenhofen, Michael, Do, Hainam, Fatehi, Shervin, Goldey, Matthew, Gulania, Sahil, Gunina, Anastasia O., Jász, Ádám, Kaduk, Benjamin, Khistyaev, Kirill, Klunzinger, Phil, Koczor-Benda, Zsuzsanna, Koh, Joong Hoon, Kowalczyk, Tim, Kue, Karl, Kunitsa, Alexander, Lefrancois, Daniel, Lehtola, Susi, Li, Yi-Pei, Lin, Hung-Hsuan, Liu, Fenglai, Liu, Kuan-Yu, Loipersberger, Matthias, Manohar, Prashant, Markovich, Thomas, Maurer, Simon A., McLaughlin, Peter F., Menger, Maximilian F. S. J., Mewes, Stefanie A., Mullinax, J. Wayne, Paul, Suranjan K., Pavošević, Fabijan, Proynov, Emil I., Rask, Alan E., Richard, Ryan M., Rob, Fazle, Scheele, Tarek, Schneider, Matthias, Sergueev, Nickolai, Sharada, Shaama M., Skomorowski, Wojciech, Stein, Christopher J., Tao, Zhen, Tornai, Gábor J., Tsuchimochi, Takashi, Veccham, Srimukh Prasad, Wenzel, Jan, Witte, Jon, Yeganeh, Sina, Zech, Alexander, Zhang, Xing, Zhang, Yu, Coriani, Sonia, DePrince, A. Eugene, Dreuw, Andreas, Furlani, Thomas R., Jagau, Thomas-C., Jung, Yousung, Klamt, Andreas, Lambrecht, Daniel S., McCurdy, C. William, Neaton, Jeffrey B., Ochsenfeld, Christian, Parkhill, John A., Peverati, Roberto, Shao, Yihan, Slipchenko, Lyudmila V., Steele, Ryan P., Thom, Alex J. W., Van Voorhis, Troy, Wesolowski, Tomasz A., Whaley, K. Birgitta, Zimmerman, Paul M., Head-Gordon, Martin, Herbert, John M., Krylov, Anna I.
Published in The Journal of chemical physics (28.08.2021)
Published in The Journal of chemical physics (28.08.2021)
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Journal Article
Effect of carbon nanotubes addition on thermoelectric properties of Ca 3 Co 4 O 9 ceramics
Li, Ya-Nan, Wu, Ping, Zhang, Shi-Ping, Pei, Yi-Li, Yang, Jin-Guang, Chen, Sen, Wang, Li
Published in Chinese physics B (01.03.2022)
Published in Chinese physics B (01.03.2022)
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Journal Article