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Rui-Hao Bi

Current affiliations:

4th Year PhD. Candidate @ Wenjie, Dou Group School of Science, Westlake University, Zhejiang, P.R.China.

Previous affiliations:

Research assistant @ Jun, Cheng Group Department of Chemistry, Xiamen University, Fujian, P.R.China.

Undergraduate project @ Yandong, Zhang Group Department of Chemistry, Xiamen University, Fujian, P.R.China.

Email:

Email: biruihao@westlake.edu.cn or brh@qq.com

Publications:

Westlake

  • Rui-Hao Bi, Yu Su, Yao Wang, Lei Sun, Wenjie Dou. Spin-lattice relaxation with non-linear couplings: Comparison between Fermi's golden rule and extended dissipaton equation of motion. The Journal of Chemical Physics. 2024 link

  • Rui-Hao Bi, Wenjie Dou. Electronic friction near metal surface: Incorporating nuclear quantum effect with ring polymer molecular dynamics. The Journal of Chemical Physics. 2024 link

Before Westlake

  • Yan Sun, Cheng-Rong Wu, Feng Wang, Rui-Hao Bi, Yong-Bin Zhuang, Shuai Liu, Ming-Shu Chen, Kelvin H-L Zhang, Jia-Wei Yan, Bing-Wei Mao, Zhong-Qun Tian, Jun Cheng. Step-induced double-row pattern of interfacial water on rutile TiO2 (110) at electrochemical conditions. Chemical Science. 2024 link

  • Yong-Bin Zhuang, Rui-Hao Bi, and Jun Cheng. Resolving the odd–even oscillation of water dissociation at rutile TiO2 (110)–water interface by machine learning accelerated molecular dynamics. J. Chem. Phys. 2022 157, 164701 link

  • Hao Cui, Yang Shen, Yanyu Chen, Ruifeng Wang, Haoxiang Wei, Pengfei Fu, Xin Lei, Haoxiang Wang, Ruihao Bi, and Yandong Zhang*. Two-Stage Syntheses of Clionastatins A and B. J. Am. Chem. Soc. 2022, 144, 20, 8938–8944. link

Education

Xiamen University (XMU, Undergraduate)

  • Research Assistant, Department of Chemistry, Jul. 2021 - Jun. 2022

  • Bachelor of Chemistry, Sept. 2017 - Jun. 2021

    • Overall GPA: 3.79/4, major GPA: 3.85/4, ranked: 3/96;

    • Fluent English, TOEFL iBT: 103 (R30, L29, S21, W23), tested in Nov. 2021;

    • Relevant Coursework:

      Course Description Score
      Calculus 2-semester (A+, A+)
      University Physics 2-semester (A, B+)
      Organic Chemistry 2-semester (A, A)
      Structural Chemistry 1-semester (A)
      Physical Chemistry 2-semester (A-, A+)
      Preliminary Statistical Thermodynamics short-semester (A)
      Chemical Kinetics and Reaction Dynamics 1-semester (A+)

Academic Experience

(Graduate Research)

Spin-lattice relaxation with non-linear couplings: Comparison between Fermi's golden rule and extended dissipaton equation of motion

May. 2022 - Aug. 2026

Supervisor: Prof. Wenjie Dou, Westlake University. Group Page

  • (done) Derived the Fermi's golden rule (FGR) for a two-level spin-lattice relaxation model with both linear and non-linear couplings.

  • (done) Compared the FGR results with the extended dissipaton equation of motion for the same model, indicating the overestimation of the FGR for the relaxation rate in the strong coupling, high temperature regime.

  • (on-going, collaboration) Using the FGR and extended dissipaton equation of motion to fit the experimental spin-lattice relaxation data.

Nuclear Quantum Effects in the Dynamics of Electron Transfer near Metal Surfaces

Sept. 2022 - Nov. 2023

Supervisor: Prof. Wenjie Dou, Westlake University. Group Page

  • (done) Developed a simple centroid friction extension to the electronic friction (EF) theory to include nuclear quantum effects (NQE) of metal surface charge transfers.

  • (on-going) Theoretical prediction tunneling rates for electron transfer at metal surfaces using RPMD and ring polymer instanton techniques.

Study of thermodynamic stability of different surface hydroxyl terminations for SrFeO3-x

(Research assistant)

Feb. 2022 - May. 2022

Supervisor: Prof. Jun Cheng, XMU. Group Page

  • Ab inito. electronic structure calculations (DFT) of bulk and surfaces SrFeO3-x. Study the formation energy of various defects.

Machine Learning Potential (MLP) of $\ce{TiO2}$ Water Interface Model and its Application

(Research assistant)

Jul. 2021 - Jun. 2022

Supervisor: Prof. Jun Cheng, XMU. Group Page

  • Trained DeePMD mechine learning force field for TiO2-water interface geometries, We studied the following topics with such model:

  • [1-11] step-edge induced water molecule dissociations; Chemical adsorption water display a double row pattern due to this stepped structure.

  • The surface water dissociation degrees predicted by MD depends the size of TiO2 slab, precisely, the number of TiO2 tri-layers.

rutile edge_cartoon

Research Towards Synthesis of Clionastatin B

(Undergraduate project)

Sept. 2019 - May. 2021

Supervisor: Prof. Yandong Zhang, XMU. Group Page

  • Trained organic lab skills for natural product synthesis.

  • Studied a conformation driven facial-selective epoxydation reaction.

  • Researched dehydration reactions for a tertiary alcohol, which is sterically hindered and susceptible to cation rearrangement.

thesis

Professional Skills

Molecular simulation packages

  • DeePMD-kit series: Training, configuration space exploration, dataset management.

  • CP2K: Gamma point calculation, cell optimization, PDOS, and etc.

  • LAMMPS: MLP molecular dynamics, radial distribution function (RDF) calculation, and etc.

  • FFTW and pyFFTW: Fast Fourier Transform (FFT) for efficient fourier space calculation.

Programming skills

  • shell scripting: Simple automated workflow, text/data processing, and etc

  • python scripting: Plotting data (matplotlib), fast MD trajecotry analysis (MDAnalysis), and etc.

  • C/C++, Cython, and pybind11: Writting intermediate level C-computation functions, which are interfaced with numpy using Cython or pybind11.

  • Fortran, f2py, and f90wrap : Writting computational functions for heavy computational tasks, which are interfaced with numpy using f2py or f90wrap.

  • MPI: Parallelizing heavy computational tasks, especially for independent trajectory calculations. (Familiar with all the C, f90 and python interfaces)

Selected Awards

  • Best Poster Award, 11th Triennial Congress of the International Society for Theoretical Chemical Physics (ISTCP), Oct. 2024.

  • National Scholarship, WLU, Oct. 2024.

  • The Wang Laoji Scholarship, XMU (2/96), Apr. 2021.

  • Sucessful Participant of Mathematical Contest in Modelling, May 2020.

  • The Elite Undergraduate Program of Chemistry Scholarship, XMU (15/168) , 2018-2021, 4 times.

  • Scholarship of Academic Excellence, XMU (10/168), Jan.2018.