team
Perspective student and research staff, please see openings! Our lab is located at NUS E4-07-11.
Current members
Zeyu Deng
Principal investigator , NUS EA-02-03
Education:
- Ph.D., University of Cambridge
- Master, University of Cambridge
Intro: I lead and manage the DENG group. I am interested in applying various computational methods to understand and predict properties of materials for energy applications. When I am not doing science, I love travelling and photography.
Mengke Li
Postdoctoral Fellow , NUS E4-07-11
Education:
- Ph.D., Wuhan University
- Bachelor, Wuhan University
Intro: My doctoral studies mainly focused on the phonon transport properties and energy conversion efficiency of thermoelectric materials, where accelerated discovery of advanced systems was achieved by combining first-principles calculations and machine learning techniques. Outside of work, I enjoy playing football to stay fit and relieve stress.
Shoutong Jin
Postdoctoral Fellow , NUS E4-07-11
Education:
- Ph.D., Zhejiang University
- Master, University of Birmingham
Intro: My main research interests are the dendrite growth problem in metal-based batteries and the interface design of battery electrolytes, with research tools including phase field simulation and machine learning. In my spare time, I enjoy swimming and traveling.
Yan Li
Postdoctoral Fellow , NUS E4-07-11
Education:
- Ph.D., Wake Forest University (USA)
Intro: My work involves developing and applying computational methods to understand the properties of solid electrolyte materials, with a specific focus on their fundamental properties and how they can be used in all-solid-state batteries. In my leisure time, I enjoy reading, watching movies, and hiking.
Tzu-Chen Liu
Postdoctoral Fellow , NUS E4-07-11
Education:
- Ph.D., Northwestern University
- Bachelor, National Taiwan University
Intro: My previous research explored order, disorder, and atomistic physical phenomena in crystalline materials, including DFT functional accuracy and corrections for correlated systems, with applications in energy materials. I am expanding into the study of materials in out-of-equilibrium states and multiscale modeling approaches. Outside of research, I enjoy badminton and games with friends and family.
Yanhao Deng
PhD Student , NUS E4-07-11
Education:
- Master, Shanghai Jiao Tong University
- Bachelor, Shanghai Jiao Tong University
Intro: My research interest involves applying machine learning methods to analyze materials simulation, thus accelerating materials design. I got both my bachelor’s and master’s degree from UM-SJTU Joint Institute, Shanghai Jiao Tong University, focusing on the fusion of mechanical engineering, materials science, and artificial intelligence. During my free time, I have a passion for travelling and enjoy playing video games. I am also a dog person.
Naibing Wu
PhD Student , NUS E4-07-11
Education:
- Bachelor, Fudan University
Intro: My research focuses on leveraging computational simulations to explore the applications of polymer-ceramic composites in advancing battery technology. Outside of my academic pursuits, I am an avid enthusiast of Chinese calligraphy, enjoy immersing myself in detective novels and films, and prioritize maintaining a healthy lifestyle through fitness.
Umang Agarwal
PhD Student , NUS E4-07-11
Education:
- Bachelor, IIT (BHU) Varanasi, India
Intro: I studied Chemical Engineering as an undergraduate, where I worked on building Neural Network Potentials (NNPs) for simulating Tungsten Heavy Alloys. I’ve also explored computer vision, adversarial machine learning and soft matter. I'm now interested in using simulations and machine learning to design better battery materials. Outside of research, I enjoy working out, anime, and watching Formula 1.
Cheng Peng
PhD Student , NUS E4-07-11
Education:
- Master, Georgia Institute of Technology
- Bachelor, Georgia Institute of Technology
Intro: My research interests are regarding the simulation of battery material grain boundaries via machine learning and first-principles calculation. Beyond the scope of my work, I frequent museums and miniature models.
Xiaohan Liu
Visiting PhD Student (BIT) , NUS E4-07-11
Education:
- Master, Henan University
Intro: I study thermal transport and ferroelectric properties of functional materials, with an emphasis on nonlinear phonon scattering, strain effects, and anharmonic lattice dynamics. I am also interested in exploring machine learning potentials to accelerate large-scale simulations and enable predictive modeling of complex materials in the future. In my free time, I enjoy photography and traveling.
Timothy D. Pook
Research Engineer , NUS E4-07-11
Education:
- Bachelor, King’s College London
Intro: My background is in Physics and I am current a system administrator , managing and maintaining the DENG group’s HPC cluster and other computational resources. I enjoy martial arts, currently training Jiu-Jitsu and Judo.
Lingxiao Li
Master Student
Education:
- Bachelor, University of Electronic Science and Technology of China, China
Intro: My undergraduate research focused on new energy materials and devices, specializing in batteries and capacitors. Complementing this, I pursued a parallel bachelor's degree in Data Science. Beyond academics, I enjoy exploring local cuisines during travels and playing business simulation game.
Toan Nguyen
Undergraduate Student
Education:
- Bachelor, NUS, Chemistry
Intro: My previous research dives into investigating the carbon dioxide reduction reaction mechanism on the copper surface, and a theoretical comparison of density functional theory and extended tight binding calculations in terms of vibrational and geometrical calculations. Now, I will continue studying ammonia loop fermentation to capture, separate, and convert carbon dioxide. My hobby is playing table tennis, playing the piano, and making matcha.
Haotian Yang
Visiting Undergraduate Student (Tongji University, China)
Education:
- Bachelor, Tongji University, China
Intro: My research interest covers a wide range of different fields, including rechargeable ion batteries, hydrogen fuel cell and water electrolysis, systematical design and modification of energy storage facilities and AI4Energy et al. I enjoy writing something in my personal WeChat official account every now and then.