Current Lab Members
Postdoctoral Associates
PhD: University of California, Davis (with Dean Tantillo)
Zhitao’s research interests lie in utilizing ab initio MD simulations to develop new chemical reactivity models for ground-state and excited-state reactions, and applying ML to solve chemistry problems
Email Google Scholar LinkedIn ORCID
PhD: University of Texas at San Antonio (with Oleg Larionov)
Graduate Students
Undergraduate: NISER-Bhubaneswar, B.S Chemistry
Masters: NISER-Bhubaneswar, M.S Chemistry
Abhijeet’s interest lies in the development of computational tools and machine learning models to investigate chemical and biochemical phenomena from a quantum chemical perspective.
Undergraduate: California State University East Bay B.S. Biochemistry
Email LinkedIn ResearchGateDeveloping DFT based models to explain the origin of selectivity in pyridine functionalization.
Allegheny College BS in Chemistry (minors in computer science and psychology)
LinkedIn ResearchGateDevelop computational tools and methods to advance the field of organic chemistry.
Undergraduate: Salisbury University, B.S. in Chemistry and Biology. B.A. in Psychology.
EmailBrandon’s research interests lie in utilizing quantum mechanics and machine learning approaches to answer a myriad of chemical questions ranging from structure to reactivity.
Undergraduate: IIT Bombay, B.S.(hons) Chemistry
Master’s: University of Oxford, MSc in Theoretical and Computational Chemistry (with Prof. Fernanda Duarte)
Shree’s interest lies in utilizing computational tools to achieve improved predictions of molecular properties. Currently, she works on collaborative projects with NREL and multiple python projects within members of the group.
Visiting Scholar
Undergraduate Students
Alumni Lab Members
Name | Role in the lab | Where are they now? |
---|---|---|
Santeri Aikonen | Postdoctoral Associate | Janssen Pharmaceuticals, Spring House, PA |
Juanvi Alegre Requena | Postdoctoral Associate | Juan de la Cierva Fellow, University of Zaragoza |
Turki Alturaifi | Undergraduate Student | PhD student at University of Pittsburgh |
Ruchuta Ardkhean | Graduate Student | Lecturer, HRH Princess Chulabhorn College of Medical Science, Thailand |
David Ascough | Graduate Student | Emerald Cloud Labs, San Francisco |
Alexandre Brethomé | Graduate Student | Infineum Fuels |
Wilian Cortopassi | Graduate Student | Novartis, San Francisco |
Fernanda Duarte | Postdoctoral Associate | Associate Professor, University of Oxford |
Kate Fieseler | Undergraduate Student | DPhil Student at University of Oxford |
Liliana Gallegos | Graduate Student | Postdoc, Carnegie Mellon University (with Gabe Gomes & Olexander Isayev) |
Yanfei Guan | Postdoctoral Associate | Pfizer, Connecticut |
Sami Jaffar | Graduate Student | Navigant , London |
Kelvin Jackson | Graduate Student | Prytania Solutions, London |
Heidi Klem | Graduate Student | NRC Post-Doc at National Institute of Standards and Technology (NIST) |
Kiran Kumar | Graduate Student | Johnson & Johnson, Philadelphia |
Yingzi Li | Postdoctoral Associate | Postdoc, ICIQ, Spain (with Maseras) |
Guilian Luchini | Graduate Student | BMS, San Diego |
Sreenithya Avadakkam | Postdoctoral Associate | Post Doc at TU Delft |
Nhu Nguyen | Postdoctoral Associate | Entos AI, San Diego |
Toby Patterson | Undergraduate Student | |
Ricardo Liberato Peña | Graduate Student | Farmer Group, CSU |
Qian Peng | Postdoctoral Associate | Assistant Professor, Nankai University |
Simion Robert | Graduate Student | CTO, Enzbond, Oxford |
Shaylee Seymour | Graduate Student | |
Jacqueline Tan | Graduate Student | Scientist at Institute of High Performance Computing (A*STAR) |
Bencan Tang | Postdoctoral Associate | Associate Professor, University of Nottingham, Ningbo |
Wojtek Treyde | Visiting Scholar | |
Hua Yuan | Visiting Scholar | Professor, Hunan University of Science and Technology |
Xinglong Zhang | Graduate Student | Institute of High Performance Computing, Singapore |