136. Kenneth M. Nicholas,* Chance Lander, and Yihan Shao, "Computational Evaluation of Potential Molecular Catalysts for Nitrous Oxide Decomposition", Accepted by Inorganic Chemistry.
134. Biyue Zhu, Jing Yang, Richard Van, Fan Yang, Yue Yu, Astra Yu, Kathleen Ran, Keyi Yin, Yingxia Liang, Xunuo Shen, Wei Yin, Se Hoon Choi, Ying Lu,f Changning Wang, Yihan Shao, Liang Shi, Rudolph E. Tanzi, Can Zhang,* Yan Cheng,* Zhirong Zhang, and Chongzhao Ran,* "Epitope alteration by small molecules and applications in drug discovery", Chemical Science, 13, 8104 (2022).
124. Xiaoyun Deng, Fernando Salgado-Polo, Tuo Shao, Zhiwei Xiao, Richard Van, Jiahui Chen, Jian Rong, Ahmed Haider, Yihan Shao, Lee Josephson, Anastassis Perrakis*, and Steven H. Liang*, "Imaging Autotaxin In Vivo with 18F-Labeled Positron Emission Tomography Ligands", Journal of Medicinal Chemistry, 64, 15053 (2021).
122. Jian Rong, Wakana Mori, Xiaotian Xia, Michael A Schafroth, Chunyu Zhao, Richard S Van, Tomoteru Yamasaki, Jiahui Chen, Zhiwei Xiao, Ahmed Haider, Daisuke Ogasawara, Atsuto Hiraishi, Tuo Shao, Yiding Zhang, Zhen Chen, Fuwen Pang, Kuan Hu, Lin Xie, Masayuki Fujinaga, Katsushi Kumata, Yuancheng Gou, Yang Fang, Shuyin Gu, Huiyi Wei, Liang Bao, Hao Xu, Thomas L Collier, Yihan Shao, Richard E Carson, Benjamin F Cravatt, Lu Wang,* Ming-Rong Zhang,* Steven H Liang.* "Novel Reversible-Binding PET Ligands for Imaging Monoacylglycerol Lipase Based on the Piperazinyl Azetidine Scaffold", Journal of Medicinal Chemistry, 64, 14283 (2021).
120. Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Narbe Mardirossian, Pavel Pokhilko, Alec F. White, Marc P. Coons, Adrian L. Dempwolff, Zhengting Gan, Diptarka Hait, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman, Jörg Kussmann, Adrian W. Lange, Ka Un Lao, Daniel S. Levine, Jie Liu, Simon C. McKenzie, Adrian F. Morrison, Kaushik D. Nanda, Felix Plasser, Dirk R. Rehn, Marta L. Vidal, Zhi-Qiang You, Ying Zhu, Bushra Alam, Benjamin J. Albrecht, Abdulrahman Aldossary, Ethan Alguire, Josefine H. Andersen, Vishikh Athavale, Dennis Barton, Khadiza Begam, Andrew Behn, Nicole Bellonzi, Yves A. Bernard, Eric J. Berquist, Hugh G. A. Burton, Abel Carreras, Kevin Carter-Fenk, Romit Chakraborty, Alan D. Chien, Kristina D. Closser, Vale Cofer-Shabica, Saswata Dasgupta, Marc de Wergifosse, Jia Deng, Michael Diedenhofen, Hainam Do, Sebastian Ehlert, Po-Tung Fang, Shervin Fatehi, Qingguo Feng, Triet Friedhoff, James Gayvert, Qinghui Ge, Gergely Gidofalvi, Matthew Goldey, Joe Gomes, Cristina E. González-Espinoza, Sahil Gulania, Anastasia O. Gunina, Magnus W. D. Hanson-Heine, Phillip H. P. Harbach, Andreas Hauser, Michael F. Herbst, Mario Hernández Vera, Manuel Hodecker, Zachary C. Holden, Shannon Houck, Xunkun Huang, Kerwin Hui, Bang C. Huynh, Maxim Ivanov, Ádám Jász, Hyunjun Ji, Hanjie Jiang, Benjamin Kaduk, Sven Kähler, Kirill Khistyaev, Jaehoon Kim, Gergely Kis, Phil Klunzinger, Zsuzsanna Koczor-Benda, Joong Hoon Koh, Dimitri Kosenkov, Laura Koulias, Tim Kowalczyk, Caroline M. Krauter, Karl Kue, Alexander Kunitsa, Thomas Kus, István Ladjánszki, Arie Landau, Keith V. Lawler, Daniel Lefrancois, Susi Lehtola, Run R. Li, Yi-Pei Li, Jiashu Liang, Marcus Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, Matthias Loipersberger, Arne Luenser, Aaditya Manjanath, Prashant Manohar, Erum Mansoor, Sam F. Manzer, Shan-Ping Mao, Aleksandr V. Marenich, Thomas Markovich, Stephen Mason, Simon A. Maurer, Peter F. McLaughlin, Maximilian F. S. J. Menger, Jan-Michael Mewes, Stefanie A. Mewes, Pierpaolo Morgante, J. Wayne Mullinax, Katherine J. Oosterbaan, Garrette Paran, Alexander C. Paul, Suranjan K. Paul, Fabijan Pavošević, Zheng Pei, Stefan Prager, Emil I. Proynov, Ádám Rák, Eloy Ramos-Cordoba, Bhaskar Rana, Alan E. Rask, Adam Rettig, Ryan M. Richard, Fazle Rob, Elliot Rossomme, Tarek Scheele, Maximilian Scheurer, Matthias Schneider, Nickolai Sergueev, Shaama M. Sharada, Wojciech Skomorowski, David W. Small, Christopher J. Stein, Yu-Chuan Su, Eric J. Sundstrom, Zhen Tao, Jonathan Thirman, Gábor J. Tornai, Takashi Tsuchimochi, Norm M. Tubman, Srimukh Prasad Veccham, Oleg Vydrov, Jan Wenzel, Jon Witte, Atsushi Yamada, Kun Yao, Sina Yeganeh, Shane R. Yost, Alexander Zech, Igor Ying Zhang, Xing Zhang, Yu Zhang, Dmitry Zuev, Alán Aspuru-Guzik, Alexis T. Bell, Nicholas A. Besley, Ksenia B. Bravaya, Bernard R. Brooks, David Casanova, Jeng-Da Chai, Sonia Coriani, Christopher J. Cramer, György Cserey, A. Eugene DePrince III, Robert A. DiStasio Jr., Andreas Dreuw, Barry D. Dunietz, Thomas R. Furlani, William A. Goddard III, Sharon Hammes-Schiffer, Teresa Head-Gordon, Warren J. Hehre, Chao-Ping Hsu, Thomas-C. Jagau, Yousung Jung, Andreas Klamt, Jing Kong, Daniel S. Lambrecht, WanZhen Liang, Nicholas J. Mayhall, C. William McCurdy, Jeffrey B. Neaton, Christian Ochsenfeld, John A. Parkhill, Roberto Peverati, Vitaly A. Rassolov, Yihan Shao, Lyudmila V. Slipchenko, Tim Stauch, Ryan P. Steele, Joseph E. Subotnik, Alex J. W. Thom, Alexandre Tkatchenko, Donald G. Truhlar, Troy Van Voorhis, Tomasz A. Wesolowski, K. Birgitta Whaley, H. Lee Woodcock III, Paul M. Zimmerman, Shirin Faraji, Peter M. W. Gill, Martin Head-Gordon,* John M. Herbert,* and Anna I. Krylov,* "Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package", Journal of Chemical Physics, 155, 084801 (2021).
114. Zhen Chen, Wakana Mori, Jian Rong, Michael A. Schafroth, Tuo Shao, Richard S. Van, Daisuke Ogasawara, Tomoteru Yamasaki, Atsuto Hiraishi, Akiko Hatori, Jiahui Chen, Yiding Zhang, Kuan Hu, Masayuki Fujinaga, Jiyun Sun, Qingzhen Yu, Thomas L. Collier, Yihan Shao, Benjamin F. Cravatt, Lee Josephson, Ming-Rong Zhang,* Steven H. Liang,* "Development of a highly-specific18F-labeledirreversible positron emission tomographytracer for monoacylglycerol lipase mapping", Acta Pharmaceutica Sinica B, 11, 1686 (2021).
94. Zhen Chen, Wakana Mori, Hualong Fu, Michael Andreas Schafroth, Akiko Hatori, Tuo Shao, Genwei Zhang, Richard S. Van, Yiding Zhang, Kuan Hu, Masayuki Fujinaga, Lu Wang, Vasily Belov, Daisuke Ogasawara, Pilar Giffenig, Xiaoyun Deng, Jian Rong, Qingzhen Yu, Xiaofei Zhang, Mikhail I Papisov, Yihan Shao, Thomas Lee Collier, Jun-An Ma, Benjamin F. Cravatt, Lee Josephson, Ming-Rong Zhang*, and Steven H Liang*, "Design, Synthesis and Evaluation of 18F-labeled Monoacylglycerol Lipase Inhibitors as Novel Positron Emission Tomography Probes", Journal of Medicinal Chemistry, 62, 8866 (2019).
69.Alex Albaugh, Henry A. Boateng, Richard T Bradshaw, Omar N. Demerdash, Jacek Dziedzic, Yuezhi Mao, Daniel Toby Margul, Jason M Swails, Qiao Zeng, David A. Case, Peter Kenneth Eastman, Jonathan W. Essex, Martin Head-Gordon, Vijay S. Pande, Jay William Ponder, Yihan Shao, Chris-Kriton Skylaris, Ilian T. Todorov, Mark Edward Tuckerman, and Teresa Head-Gordon, "Advanced Potential Energy Surfaces for Molecular Simulation", J. Phys. Chem. B, 120, 9811 (2016).
63. Andrew C. Simmonett, Frank C. Pickard IV, Yihan Shao, Thomas E. Cheatham III and Bernard R. Brooks, "Efficient treatment of induced dipoles", J. Chem. Phys. 143, 074115 (2015).
60. Yihan Shao, Zhengting Gan, Evgeny Epifanovsky, Andrew T.B. Gilbert, Michael Wormit, Joerg Kussmann, Adrian W. Lange, Andrew Behn, Jia Deng, Xintian Feng, Debashree Ghosh, Matthew Goldey, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman, Rustam Z. Khaliullin, Tomasz Kus, Arie Landau, Jie Liu, Emil I. Proynov, Young Min Rhee, Ryan M. Richard, Mary A. Rohrdanz, Ryan P. Steele, Eric J. Sundstrom, H. Lee Woodcock III, Paul M. Zimmerman, Dmitry Zuev, Ben Albrecht, Ethan Alguire, Brian Austin, Gregory J. O. Beran, Yves A. Bernard, Eric Berquist, Kai Brandhorst, Ksenia B. Bravaya, Shawn T. Brown, David Casanova, Chun-Min Chang, Yunqing Chen, Siu Hung Chien, Kristina D. Closser, Deborah L. Crittenden, Michael Diedenhofen, Robert A. DiStasio Jr., Hainam Do, Anthony D. Dutoi, Richard G. Edgar, Shervin Fatehi, Laszlo Fusti-Molnar, An Ghysels, Anna Golubeva-Zadorozhnaya, Joseph Gomes, Magnus W.D. Hanson-Heine, Philipp H.P. Harbach, Andreas W. Hauser, Edward G. Hohenstein, Zachary C. Holden, Thomas-C. Jagau, Hyunjun Ji, Ben Kaduk, Kirill Khistyaev, Jaehoon Kim, Jihan Kim, Rollin A. King, Phil Klunzinger, Dmytro Kosenkov, Tim Kowalczyk, Caroline M. Krauter, Ka Un Lao, Adele Laurent, Keith V. Lawler, Sergey V. Levchenko, Ching Yeh Lin, Fenglai Liu, Ester Livshits, Rohini C. Lochan, Arne Luenser, Prashant Manohar, Samuel F. Manzer, Shan-Ping Mao, Narbe Mardirossian, Aleksandr V. Marenich, Simon A. Maurer, Nicholas J. Mayhall, Eric Neuscamman, C. Melania Oana, Roberto Olivares-Amaya, Darragh P. O'Neill, John A. Parkhill, Trilisa M. Perrine, Roberto Peverati, Alexander Prociuk, Dirk R. Rehn, Edina Rosta, Nicholas J. Russ, Shaama M. Sharada, Sandeep Sharma, David W. Small, Alexander Sodt, Tamar Stein, David Stuck, Yu-Chuan Su, Alex J.W. Thom, Takashi Tsuchimochi, Vitalii Vanovschi, Leslie Vogt, Oleg Vydrov, Tao Wang, Mark A. Watson, Jan Wenzel, Alec White, Christopher F. Williams, Jun Yang, Sina Yeganeh, Shane R. Yost, Zhi-Qiang You, Igor Ying Zhang, Xing Zhang, Yan Zhao, Bernard R. Brooks, Garnet K.L. Chan, Daniel M. Chipman, Christopher J. Cramer, William A. Goddard III, Mark S. Gordon, Warren J. Hehre, Andreas Klamt, Henry F. Schaefer III, Michael W. Schmidt, C. David Sherrill, Donald G. Truhlar, Arieh Warshel, Xin Xu, Alan Aspuru-Guzik, Roi Baer, Alexis T. Bell, Nicholas A. Besley, Jeng-Da Chai, Andreas Dreuw, Barry D. Dunietz, Thomas R. Furlani, Steven R. Gwaltney, Chao-Ping Hsu, Yousung Jung, Jing Kong, Daniel S. Lambrecht, WanZhen Liang, Christian Ochsenfeld, Vitaly A. Rassolov, Lyudmila V. Slipchenko, Joseph E. Subotnik, Troy Van Voorhis, John M. Herbert, Anna I. Krylov, Peter M.W. Gill and Martin Head-Gordon, "Advances in molecular quantum chemistry contained in the Q-Chem 4 program package", Mol. Phy. 113, 184 (2015).