Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies
Li, Yi-Pei, Gomes, Joseph, Mallikarjun Sharada, Shaama, Bell, Alexis T, Head-Gordon, Martin
Published in Journal of physical chemistry. C (29.01.2015)
Published in Journal of physical chemistry. C (29.01.2015)
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Journal Article
Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software
Dana, Alon Grinberg, Johnson, Matthew S., Allen, Joshua W., Sharma, Sandeep, Raman, Sumathy, Liu, Mengjie, Gao, Connie W., Grambow, Colin A., Goldman, Mark J., Ranasinghe, Duminda S., Gillis, Ryan J., Payne, A. Mark, Li, Yi‐Pei, Dong, Xiaorui, Spiekermann, Kevin A., Wu, Haoyang, Dames, Enoch E., Buras, Zachary J., Vandewiele, Nick M., Yee, Nathan W., Merchant, Shamel S., Buesser, Beat, Class, Caleb A., Goldsmith, Franklin, West, Richard H., Green, William H.
Published in International journal of chemical kinetics (01.06.2023)
Published in International journal of chemical kinetics (01.06.2023)
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Journal Article
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
Computational Study of p‑Xylene Synthesis from Ethylene and 2,5-Dimethylfuran Catalyzed by H‑BEA
Li, Yi-Pei, Head-Gordon, Martin, Bell, Alexis T
Published in Journal of physical chemistry. C (25.09.2014)
Published in Journal of physical chemistry. C (25.09.2014)
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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
Synergistic effects of Pt-embedded, MIL-53-derived catalysts (Pt@Al2O3) and NaBH4 for water-mediated hydrogenolysis of biomass-derived furfural to 1,5-pentanediol at near-ambient temperature
Yeh, Jyun-Yi, Matsagar, Babasaheb M., S. Chen, Season, Sung, Hsiang-Ling, Tsang, Daniel C.W., Li, Yi-Pei, Wu, Kevin C.-W.
Published in Journal of catalysis (01.10.2020)
Published in Journal of catalysis (01.10.2020)
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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
Unraveling Differences in the Effects of Ammonium/Amine-Based Additives on the Performance and Stability of Inverted Perovskite Solar Cells
Kao, Shih-Feng, Yu, Ming-Hsuan, Chen, Jing-Chun, Yu, Hao-Wei, Yu, Hsin-Yu, Lin, Bi-Hsuan, Ni, I-Chih, Li, Yi-Pei, Chueh, Chu-Chen
Published in Small methods (09.08.2024)
Published in Small methods (09.08.2024)
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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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Rational synthesis of ruthenium-based metallo-supramolecular polymers as heterogeneous catalysts for catalytic transfer hydrogenation of carbonyl compounds
Gong, Zi-Jie, Narayana, Yemineni S.L.V., Lin, Yen-Chun, Huang, Wei-Hsiang, Su, Wei-Nien, Li, Yi-Pei, Higuchi, Masayoshi, Yu, Wen-Yueh
Published in Applied catalysis. B, Environmental (05.09.2022)
Published in Applied catalysis. B, Environmental (05.09.2022)
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