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Physical Chemistry

Working Paper

SolvBERT for solvation free energy and solubility prediction: a demonstration of an NLP model for predicting the properties of molecular complexes

Jiahui Yu, Chengwei Zhang, Yingying Cheng, Yun-Fang Yang, Yuan-Bin She, Fengfan Liu, Weike Su, An Su

Version 3 posted 06 October 2022

721

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Biological and Medicinal Chemistry

Working Paper

Discovery of an orally bioavailable and selective PKMYT1 inhibitor RP-6306

Janek Szychowski, Robert Papp, Evelyne Dietrich, Bingcan Liu, Frederic Valee, Marie-Eve Leclaire, Jimmy Fourtounis, Giovanni Martino, Alexander Perryman, Victor Pau, Shou Yun Yin, Pavel Mader, Anne Roulston, Jean-Francois Truchon, Gary Marshall, Mohamed Diallo, Nicole Duffy, Rino Stocco, Claude Godbout, Alexanne Bonneau-Fortin, Rosie Kryczka, Vivek Bhaskaran, Daniel Mao, Patrick Beaulieu, Pascal Turcotte, Stephen Orlicky, Igor Kurinov, Frank Sicheri, Yael Mamane, Michel Gallant, Cameron Black

Version 1 posted 05 April 2022

2,348

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1

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Catalysis

Working Paper

Anomalous entropic effect on catalysis via surface pre-melting of nanoclusters revealed by machine-learning molecular dynamics

Fu-Qiang Gong, Yun-Pei Liu, Ye Wang, Weinan E, Zhongqun Tian, Jun Cheng

Version 1 posted 28 November 2023

129

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Organic Chemistry

Working Paper

CoSalen-Catalyzed Radical Hydrofunctionalization of Unactivated Internal Olefins at Low Catalyst Loading: Method Development, Regioselectivity, and Applications in Post-Polymerization Modification

Yun-Nian Yin, Bang-Sen Zhao, Han-Yuan Liu, Rui-Qing Sheng, Dong-Chen Ouyang, Rong Zhu

Version 1 posted 29 February 2024

438

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Theoretical and Computational Chemistry

Working Paper

A Very Deep Graph Convolutional Network for 13C NMR Chemical Shift Calculation with Density Functional Theory Level Performance for Structure Assignment

Wen-Jing Ai, Jing Li, Dongsheng Cao, Shao Liu, Yi-Yun Yuan, Yan Li, Gui-Shan Tan, Kang-Ping Xu, Xia Yu, Fenghua Kang, Zhen-Xing Zou, Wen-Xuan Wang

Version 2 posted 05 June 2023

270

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Catalysis

Working Paper

Improving Molecular Catalyst Activity using Strain-Inducing Carbon Nanotube Supports

Jianjun Su, Charles B. Musgrave III, Yun Song, Libei Huang, Yong Liu, Geng Li, Yinger Xin, Pei Xiong, Molly Meng-Jung Li, Hao Ming Chen, Ben Zhong Tang, Marc Robert, William A. Goddard III, Ruquan Ye

Version 1 posted 20 December 2022

642

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4

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Organic Chemistry

Working Paper

Bicyclo[2.2.0]hexene (BCH): A Multimodal Mechanophore with Force-Governed Chemoselectivity

Shihao Ding, Wenkai Wang, Anne Germann, Yiting Wei, Tianyi Du, Jan Meisner, Rong Zhu, Yun Liu

Version 1 posted 04 December 2023

505

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Catalysis

Working Paper

Discovery of a novel eunicellane synthase unveils the relationship between stereochemistry and flexibility among eunicellanes

Jinfeng Li, Bao Chen, Zunyun Fu, Jingjing Mao, Lijun Liu, Xiaochen Chen, Mingyue Zheng, Chang-Yun Wang, Chengyuan Wang, Yue-Wei Guo, Baofu Xu

Version 2 posted 15 December 2023

232

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Materials Science

Working Paper

A General Approach for Encapsulation of Biomolecules Using MOF Particles

Da Zou, Lei Yu, Qi Sun, Yue Hui, Teng Jisi, Yun Liu, Guangze Yang, David Wibowo, Chun-Xia Zhao

Version 1 posted 12 March 2020

895

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Materials Science

Working Paper

Epitaxial Dimers and Auger-Assisted De-Trapping in PbS Quantum Dot Solids

Rachel H. Gilmore, Yun Liu, Wenbi Shcherbakov-Wu, Nabeel Dahod, Elizabeth Lee, Mark Weidman, Huashan Li, Joel Jean, Vladimir Bulovic, Adam Willard, Jeffrey C. Grossman, William Tisdale

Version 1 posted 20 March 2019

1,075

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18 results in Yun Liu in Authors: Yun Liu

SolvBERT for solvation free energy and solubility prediction: a demonstration of an NLP model for predicting the properties of molecular complexes

Discovery of an orally bioavailable and selective PKMYT1 inhibitor RP-6306

Anomalous entropic effect on catalysis via surface pre-melting of nanoclusters revealed by machine-learning molecular dynamics

CoSalen-Catalyzed Radical Hydrofunctionalization of Unactivated Internal Olefins at Low Catalyst Loading: Method Development, Regioselectivity, and Applications in Post-Polymerization Modification

A Very Deep Graph Convolutional Network for 13C NMR Chemical Shift Calculation with Density Functional Theory Level Performance for Structure Assignment

Improving Molecular Catalyst Activity using Strain-Inducing Carbon Nanotube Supports

Bicyclo[2.2.0]hexene (BCH): A Multimodal Mechanophore with Force-Governed Chemoselectivity

Discovery of a novel eunicellane synthase unveils the relationship between stereochemistry and flexibility among eunicellanes

A General Approach for Encapsulation of Biomolecules Using MOF Particles

Epitaxial Dimers and Auger-Assisted De-Trapping in PbS Quantum Dot Solids

18 results in Authors: Yun Liu