Group News
Stay tuned for all the excitement!
November 2025
New term, new members!
We are excited to announce that Melanie Avila Rodriguez, after rotating in our lab for two months, has now officially joined our group! Melanie is from Lima, Peru. She has a background in biochemistry and is interested in exploring the opportunities of inorganic nanomaterials for a transformative liquid-sensing device. Melanie will work collaboratively with Professor John Zhang's group from the Thayer School of Engineering
October 2025
We won the Pumpkin Extravaganza 👻🎃🥇
Our pumpkin, named "Labubu in the Crystal Land," won the Best Chemistry-Related Pumpkin in this year's Pumpkin Extravaganza! The chemistry side of the inspiration comes from the large library of nanocrystal structures people have synthesized since early 2000s. We designed the two eyes of Labubu as an octahedron and a trisoctahedron, and the teeth as an array of tetrahedra.
August 2025
Katie Wilson selected for Hanlon Scholar Program
Nothing can be better than being recognized as a student "who demonstrates a robust commitment to making positive change in society and possesses the resourcefulness and creative thinking to do so." Let's congratulate Katie on being selected as the Class of 2027 Hanlon Scholar! Winning this highly selective scholarship, Katie will set off on a journey to explore innovative approaches in transforming the computational studies of stimuli-responsive biomaterials. Bon voyage, Katie!!!
March 2025
Two more papers!
We are extremely glad to announce that we have two papers accepted this March! Please stay tuned for the link on the Publications page.
If you are interested in learning how to model ligand binding on quantum dots and understand their roles, you must check out our newest perspective on "Opportunities and challenges in modelling ligand adsorption on semiconductor nanocrystals" published with Communications Chemistry.
We also provided theoretical insights into the order-to-disorder transition of Au nanocrystals on hematite in "In-situ study of heterogeneous crystal growth of gold nanoparticles on hematite facets," accepted by Chemistry of Materials.
February 2025
Our new paper!
We are excited to share that our recent paper titled "Towards Computation-Guided Design of Tunable Organic-Inorganic CdS Quantum Dot Binary Superlattices" just got accepted by Nano Letters! In this paper, we reported a novel binary peptoid-quantum dot coassembly and showed the power of theoretical work in understanding the underlying mechanism and guiding further experiment directions. Congratulations to all involved!
October 2024
Halloween Extravaganza 2024 🎃
We made an electric Corgi!
September 2024
New members!
We welcome Jianming Cui to join the group as the first postdoc! Jianming graduated from Penn State Chemical Engineering with an extensive background in advanced molecular dynamics algorithms. He will lead several projects in the group, including machine learning force field development for solid-state systems.
We also welcome Nakyeong Ahn to rotate in our group in September and October 2024. Nakyeong will work on advancing the computational toolkit to study heterogeneous catalysis. We look forward to having her formally in November!
June 2024
Gazzaniga Family Science Award
Congratulations to Mary Ma on being the co-winner of the 2024 Gazzaniga Family Science Award! The Gazzaniga Family Science Award is a highly competitive and prestigious award from Dartmouth Arts and Sciences to recognize students with the highest achievement in research. Mary is a stellar researcher, and she very well deserves the award. In addition, Mary also received the Haseltine Chemistry and Physics Award, class of 2024. Well done, Mary!
