About the Group

Principal Investigator

Fang Liu

Hello! I am an assistant professor in the Department of Chemistry at Emory University. My research focuses on building computational tools to accelerate the design and discovery of functional molecules. I’m seeking creative chemists interested in developing new theoretical methods to join my group. I am a first-generation college student and the only science major in my family. It took time for me to develop my interests and I can understand the same in my students. If you are curious about computational chemistry and interested in programming, I encourage you to apply. Graduate students will be the major power in our lab – we will learn from each other.

Education

• 2017-2020 Postdoctoral Scholar, Massachusetts Institute of Technology
• 2011-2017 Ph.D. in Chemistry, Stanford University
• 2007-2011 B.S. in Chemical Physics, University of Science and Technology of China

Core Interests

• quantum chemistry
• solvent effects
• machine learning
• excited states
• tea

Awards and Honors

• 2025 Spring ACS COMP OpenEye Cadence Molecular Sciences Outstanding Junior Faculty Award, American Chemical Society COMP Division
• 2024 Early Career Research Award, Department of Energy
• 2024 Cottrell Scholar Award, RCSA
• 2023 JCP-DCP Future of Chemical Physics Lectureship, J. Chem. Phys.
• 2023 Scialog Fellow – Automating Chemical Laboratories, RCSA
• 2022 ACS PRF DNI grant, ACS Petroleum Research Foundation
• 2022 Scialog Fellow – Signature of Life in the Universe, RCSA
• 2019 MoISSI Investment Fellowship, MolSSI
• 2018 MoISSI Seed Fellowship, MolSSI
• 2018 NVIDIA GPU Award, American Chemical Society COMP Division
• 2016 Evelyn Laing McBain Fellowship, Stanford University
• 2011 Guo Moruo Scholarship, University of Science and Technology of China

Postdoctoral Fellow

Mohammad Pabel Kabir

Hello, I am Mohammad Pabel Kabir, a postdoctoral fellow in Dr. Liu’s group in the Department of Chemistry at Emory University. My research focuses on understanding the excited state bimolecular electron transfer mechanism and developing automated workflow for explicit solvent model calculations. During my Ph.D. in Gozem Lab, I worked on QM and QM/MM calculations on flavin and flavin-binding fluorescent proteins to understand their photochemical and photophysical properties and design new variants with tailored properties. My dissertation research allowed me to have experience in python and bash programming languages, quantum and molecular mechanics, molecular modeling, and photoreceptor proteins. In my spare time, I love to play chess, visit new places, and watch movies.

Postdoctoral Fellow

Sangni Xun

I received my B.S. degree in pharmacy from Tianjin University in 2012. In 2017, I graduated from Peking University with a Ph.D degree in Yun-Dong Wu’s group. My previous researches during Ph.D were about MD simulations of proteins. I was a postdoc doing computational projects about covalent organic frameworks and metal halide perovskites in Jean-Luc Bredas’ Group from 2019-2021. Now, I will focuse on mechine learning in biochemistry. When I’m not working, I enjoy photography of portraits and cooking for my family and friends.

Postdoctoral Fellow

Bushra Alam

Bushra is a science and outdoor enthusiast who obtained her training in Chemistry from Lady Brabourne College (Kolkata, West Bengal, India), IIT Madras (Chennai, Tamil Nadu, India), and Ohio State University (Columbus, Ohio, USA). She believes chemistry is a powerful tool for solving challenges in energy, medicine, and climate change, and hopes to contribute to bridging two gaps: the one between experiment and theory, and the one between people who can enjoy the benefits of modern science and those left behind. Having spent a major part of her childhood in rural West Bengal, Bushra also loves greenery, the outdoors, and meeting new people from different places and perspectives.

Graduate Student

Ariel Gale

I am from Knoxville, TN and graduated with a B.S. in Chemistry and a minor in Women’s, Gender, and Sexuality Studies from Furman University in 2020. I started my research career with computational investigation of solvent effects, noncovalent interactions, and conformational sampling. Published applications of this work include water-catalyzed amino acid polymerization in the early atmosphere and solvatochroism in transition metal complexes.

As a graduate student, my research focus has been method development and workflow optimization for the simulation of complex chemical environments. I am currently serving on the exec board of PACS and AWIS, and I sing the Emory University Chorus. I also enjoy tending to my plants and playing basketball.

Awards: Goldwater Scholar 2019, Beckman Scholar 2019, WiNS Fellow 2020, ARCS Scholar 2021, Graduate Research Fellow 2022

Graduate Student

Xu Chen

I am from Hebei, China and graduated from Hunan University with a B.S. degree in chemistry. During my undergraduate study, I did research on mechanism of nitrogen reduction for ammonia production by intermetallic compound catalysis. At Emory, I have been studying the solvent model under extreme pressure. When I am not working, I enjoy playing basketball and music.

Graduate Student

Fangning Ren

I am from Beijing, China. I received my bachelor’s degree in chemistry from The University of Science and Technology of China (USTC) in 2021. During my undergraduate study, I studied non-precious metal nanocatalyst and received a second authorship in my sophomore year. In my juniors and senior years, I studied peptide conformation searching methods. With clustering and other machine learning methods, I analyzed and quantified the influence of different calculation methods on the diversity of the conformation ensemble. Now I will continue my research of theoretical and computational chemistry at Emory.

Graduate Student

Patrick Li

Hi! I was born in Jiangsu, China. Then, I moved to Boston for high school and college. I received my Bachelor of Science in chemistry from Brandeis University. Previously, I developed a reactive force field with Dr. Judy Herzfeld. Thanks to that research experience, I greatly improved my programming skills and had the chance to explore the field of computational chemistry. Now, I joined Emory as a member of the Liu Group. My current goals are to program predictive models in chemistry based on machine learning and to build a selective database for algorithm training. Outside of science, I play soccer and read mangas. My favorite ones are Chainsaw Man and Steel Ball Run.

Graduate Student

Lechen Dong

I am from Anhui, China. After graduating from Kents Hill School in Maine, I attended Carnegie Mellon University for my B.S. in chemistry and minor in business administration. I started investigating the tradeoffs in selecting different basis sets in iridium complexes’ calculation with Dr. Kowalewski at the end of my freshman year. I continued the research in developing machine learning-aided workflow for photocatalytic iridium complexes design with his group and presented our research results at both regional and national ACS symposiums.

As a graduate student, I am hoping to continue developing machine learning workflow that facilitates chemistry discoveries. Outside of school, I play soccer and enjoy music mixing. I also love cooking different cuisines.

Research Specialist

Rohit Sai Kiran Gadde

I am from India and I work as a research specialist in Dr. Liu’s group. I graduated with Master’s in Computer Science from Clemson University. My research insterests are in Scientific Computing, High-Performance Computing and Quantum Computing. In India, I worked as research engineer involved in developing ML based real-time analytical tools for autonomous driving systems(specifically involving perception data like Camera, LIDAR and RADAR), for a major automotive company.

Undergraduate Student

Ndioba Thiam

Ndioba is a chemistry enthusiast from Colorado. Her boundless passion for the science was ignited from her last semester at Colorado State University where she got the first opportunity to take a chemistry course, prior to a couple computer science ones while majoring in Economics. She currently is pursuing her BS in Chemistry at Emory University. She’s also an avid nonfiction reader, to grow her knowledge of the world and its people, a content creator, and sourcing member of 180Degrees Consulting, a global consultancy for nonprofits. When she is not doing those things, she is most likely solving Sudoku or crossword puzzles, staying updated on worldly news, or engaging in self-referring third-person narratives. She looks forward to being an asset to the lab, to contribute on projects that disseminate the knowledge of quantum chemistry, explore the field deeper, in combination with strengthening her broader understanding and application of further areas of the field