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Theoretical and Computational Chemistry

Working Paper

Spin-Order Effects of Single-Atom Catalyst on Electrocatalytic Oxygen Reduction

Yi-jie Chen, Jun Wen, Zhi-rui Luo, Fu-li Sun, Wen-xian Chen, Gui-lin Zhuang

Version 1 posted 14 February 2024

313

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Organic Chemistry

Working Paper

Pyridinium-based fluorosulfonamide reagents enabled photoredox catalyzed radical fluorosulfonamidation

Yi Wang, Heyin Li, Xian Zhang, Zhen Wang, Chao Sun, Mengjun Huang, Jing Liu, Yifan Li, Zhenlei Zou, Yi Pan, Weigang Zhang

Version 1 posted 12 June 2024

694

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1

Citations

Materials Chemistry

Working Paper

Exploring Polycrystalline Materials: High-throughput Phase Elucidation Using Serial Rotation Electron Diffraction

Yi Luo, Bin Wang, Stef Smeets, Junliang Sun, Weimin Yang, Xiaodong Zou

Version 1 posted 27 October 2021

645

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Theoretical and Computational Chemistry

Working Paper

Efficient acceleration of the convergence of the Minimum Free Energy Path via path-planning generated initial guess

Yi Sun

Version 2 posted 13 March 2024

922

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Theoretical and Computational Chemistry

Working Paper

Towards a Full Configurational Accuracy Calculation of an Arbitrary Molecule via Fragment Embedding and a Stochastic Solver

Yi Sun

Version 3 posted 29 March 2024

342

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Organic Chemistry

Working Paper

Towards Global Feasibility Prediction and Robustness Estimation of Organic Chemical Reactions with High Throughput Experimentation Data and Bayesian Deep Learning

Haowen Zhong, Yilan Liu, Haibin Sun, Yuru Liu, Rentao Zhang, Baochen Li, Yi Yang, Yuqing Huang, Fei Yang, Frankie Mak, Klement Foo, Sen Lin, Tianshu Yu, Peng Wang, Xiaoxue Wang

Version 1 posted 01 August 2024

496

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Accelerating Density Matrix Embedding with Stochastic Density Fitting Theory – An Application to Hydrogen Bonded Clusters

Yi Sun

Version 8 posted 17 June 2024

787

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Biological and Medicinal Chemistry

Working Paper

Catalyst-Free Late-Stage Functionalization to Assemble α-acyloxyenamide Electrophiles for Selectively Profiling Conserved Lysine Residues

Yuanyuan Zhao, Kang Duan, Youlong Fan, Shengrong Li, Liyan Huang, Zhengchao Tu, Jing Yang, Pinghua Sun, Yi Tan, Ke Ding, Zhengqiu Li

Version 1 posted 14 December 2023

274

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Theoretical and Computational Chemistry

Working Paper

An Implementation of DMET-CCSD(T) in Water Clusters: Reduced Scaling and Quality of Relative Energies

Yi Sun

Version 3 posted 23 December 2024

341

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Catalysis

Working Paper

Bespoke All-in-one Metallaphotoredox Heterogeneous Catalysts for C-C Cross-Couplings

Menglong Ma, Xiaoyu Wang, Chengzhi Wang, Muhong Wang, Yingxin Huang, Yi Li, Fengying Zhang, Ying Zhou, Yu Jiang, Haoyue Sun, Jinming Wang, Xu Zhang, Kun Zheng, Weifeng Huang, Li An, Dan Qu, Xiayan Wang, Liu Yichang, Zaicheng Sun

Version 1 posted 11 June 2024

501

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Refine Search

21 results in Yi Sun in Authors: Yi Sun

Spin-Order Effects of Single-Atom Catalyst on Electrocatalytic Oxygen Reduction

Pyridinium-based fluorosulfonamide reagents enabled photoredox catalyzed radical fluorosulfonamidation

Exploring Polycrystalline Materials: High-throughput Phase Elucidation Using Serial Rotation Electron Diffraction

Efficient acceleration of the convergence of the Minimum Free Energy Path via path-planning generated initial guess

Towards a Full Configurational Accuracy Calculation of an Arbitrary Molecule via Fragment Embedding and a Stochastic Solver

Towards Global Feasibility Prediction and Robustness Estimation of Organic Chemical Reactions with High Throughput Experimentation Data and Bayesian Deep Learning

Accelerating Density Matrix Embedding with Stochastic Density Fitting Theory – An Application to Hydrogen Bonded Clusters

Catalyst-Free Late-Stage Functionalization to Assemble α-acyloxyenamide Electrophiles for Selectively Profiling Conserved Lysine Residues

An Implementation of DMET-CCSD(T) in Water Clusters: Reduced Scaling and Quality of Relative Energies

Bespoke All-in-one Metallaphotoredox Heterogeneous Catalysts for C-C Cross-Couplings

21 results in Authors: Yi Sun