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All papers authored by YIhan Shao

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2024 Zhen Chen

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, Wakana Mori, Yongjia Yi, Jian Rong

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, Yinlong Li, Erick R. Calderon Leon, Tuo Shao, Zhendong Song, Tomoteru Yamasaki, Hideki Ishii, Yiding Zhang, Tomomi Kokufuta, Kuan Hu

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, Lin Xie and 6 other authors

Preclinical Evaluation of Novel Positron Emission Tomography (PET) Probes for Imaging Leucine-Rich Repeat Kinase 2 (LRRK2)

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2021 Yuanfei Xue, Jia-Ning Wang, Wenxin Hu, Jun Zheng, Yongle Li

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, Xiaoliang Pan

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, Yan Mo

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, Yihan Shao

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, Lu Wang

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, Ye Mei

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Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential

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Ahmed Haider

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, Zhiwei Xiao, Xiaotian Xia, Jiahui Chen

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, Richard S. Van, Shi Kuang, Chunyu Zhao, Jian Rong, Tuo Shao, Perla Ramesh, Appu Aravind, Yihan Shao

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, Chongzhao Ran, Larry J. Young, Steven H. Liang

Development of a triazolobenzodiazepine-based PET probe for subtype-selective vasopressin 1A receptor imaging

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Xiaoyun Deng, Fernando Salgado-Polo, Tuo Shao, Zhiwei Xiao, Richard Van, Jiahui Chen

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, Jian Rong, Ahmed Haider

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, Yihan Shao

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, Lee Josephson, Anastassis Perrakis

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, Steven H. Liang

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Imaging Autotaxin In Vivo with 18F-Labeled Positron Emission Tomography Ligands

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Jian Rong, Wakana Mori, Xiaotian Xia, Michael A. Schafroth

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, Chunyu Zhao, Richard S. Van, Tomoteru Yamasaki, Jiahui Chen

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, Zhiwei Xiao, Ahmed Haider

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, Daisuke Ogasawara, Atsuto Hiraishi, Tuo Shao, Yiding Zhang, Zhen Chen and 18 other authors

Novel Reversible-Binding PET Ligands for Imaging Monoacylglycerol Lipase Based on the Piperazinyl Azetidine Scaffold

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Xiaoliang Pan

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, Junjie Yang, Richard Van, Evgeny Epifanovsky, Junming Ho

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, Ye Mei

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, Yihan Shao

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Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions

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Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng

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, Joonho Lee, Yuezhi Mao

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, Narbe Mardirossian, Pavel Pokhilko, Alec F. White

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, Marc P. Coons

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, Adrian L. Dempwolff

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, Zhengting Gan, Diptarka Hait

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, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman and 205 other authors

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

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Junbo Chen

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, Jin Kato, Jason B. Harper

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, Yihan Shao

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On the Accuracy of QM/MM Models: A Systematic Study of Intramolecular Proton Transfer Reactions of Amino Acids in Water

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Jia-Ning Wang, Wei Liu, Pengfei Li, Yan Mo

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, Wenxin Hu, Jun Zheng, Xiaoliang Pan

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, Yihan Shao

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, Ye Mei

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Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 4. Adaptive QM/MM

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Xiaoliang Pan

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, Evgeny Epifanovsky, Andrew C. Simmonett

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, Yihan Shao

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A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations

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This paper was not found in any repository; the policy of its publisher is unknown or unclear.

2020 Wenxin Hu, Pengfei Li, Jia-Ning Wang, Yuanfei Xue, Yan Mo

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, Jun Zheng, Xiaoliang Pan

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, Yihan Shao

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, Ye Mei

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Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 3. Gaussian Smoothing on Density-of-States

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Nicole Bellonzi

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, Ethan Alguire, Shervin Fatehi

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, Yihan Shao

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, Joseph E. Subotnik

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TD-DFT spin-adiabats with analytic nonadiabatic derivative couplings

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Junbo Chen

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, Bun Chan

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, Yihan Shao

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How accurate are approximate quantum chemical methods at modelling solute–solvent interactions in solvated clusters?

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This paper was not found in any repository; the policy of its publisher is unknown or unclear.

2019 Hari R. Khatri, Changho Han, Erica Luong, Xiaoliang Pan

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, Amna T. Adam, Maali D. Alshammari, Yihan Shao

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, David A. Colby

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Controlling the Cleavage of Carbon–Carbon Bonds To Generate α,α-Difluorobenzyl Carbanions for the Construction of Difluoromethylbenzenes

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Junbo Chen

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, Yihan Shao

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Are Explicit Solvent Models More Accurate than Implicit Solvent Models? A Case Study on the Menschutkin Reaction

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Vardhan Satalkar, Theo A. Rusmore, Elizabeth Phillips, Xiaoliang Pan

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, Enrico Benassi, Qin Wu, Chongzhao Ran, Yihan Shao

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Computational modeling of curcumin-based fluorescent probe molecules

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Xiaoliang Pan

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, Pengfei Li, Jingzhi Pu, Ye Mei

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, Yihan Shao

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Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching

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This paper was not found in any repository; the policy of its publisher is unknown or unclear.

2018 Pengfei Li, Xiangyu Jia

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, Xiaoliang Pan

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, Yihan Shao

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, Ye Mei

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Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. I. Weighted Thermodynamics Perturbation

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