Group
Current Lab Members
Postdoctoral Associates
Santeri Aikonen
PhD: University of Helsinki (with Dr. Juho Helaja)
Email Google Scholar LinkedIn ResearchGate ORCIDApplication of contemporary computational quantum chemistry methods to study reaction mechanisms and to use the acquired knowledge in reaction development.
Juanvi Alegre Requena
PhD: University of Zaragoza
Email Google Scholar LinkedIn Github Publons ResearchGate ORCIDJuan’s research is mainly focused on studying reaction mechanisms and predicting molecular properties with quantum mechanics and machine learning.
Yingzi Li
PhD: Chongqing University (with Prof. Yu Lan)
Email Google Scholar LinkedIn ResearchGate ORCID
Sreenithya Avadakkam
PhD: IIT Bombay (with Prof. RB Sunoj)
Email Google Scholar ResearchGate ORCIDSreenithya’s research interests are on mechanism and selectivity of catalytic reactions and design new reactions using quantum mechanical calculations and machine learning.
Graduate Students
Louis de Lescure
Undergraduate: California State University East Bay B.S. Biochemistry
Email LinkedIn ResearchGateDeveloping DFT based models to explain the origin of selectivity in pyridine functionalization.
Liliana Gallegos
Undergraduate: University of Texas B.S. Biochemistry
Email LinkedIn ResearchGate ORCIDFrom a synthetic background, Liliana is currently developing machine learning models for multifaceted catalytic reactions aided by high-throughput quantum chemistry.
Heidi Klem
Undergraduate: Creighton University, B.S. Chemistry
Email LinkedIn ResearchGate ORCIDHeidi’s aim is to define a set of design principles for allosteric drugs. Afterwhich, she hopes to develop an in silico workflow for the rational design of allosteric drugs through a combination of molecular dynamics, quantum mechanics, and machine learning approaches.
Guillian Luchini
Undergraduate: University of Portland, B.S. Chemistry
Email LinkedIn Github ResearchGate ORCIDGuilian’s interests lie in developing open source computational tools for chemical data-mining and automation. He is currently developing new approaches to connect the results of quantum chemical calculations with multivariate statistical models of catalytic reactions.
Ricardo Liberato Peña
Undergraduate: Lawrence Univeristy, B.A. Chemistry and Biochemistry
Email LinkedIn ResearchGateRicky’s interest is in the development of computational workflows that process quantum mechanical datasets using machine learning and artificial intelligence.
Shree Sowndarya S V
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
Kate Fieseler
Undergraduate: Colorado State University, B.S. Chemistry
Email LinkedIn Github ResearchGateKate’s current interests are in utilizing quantum mechanic calculations to predict the site of catalytic oxidation of organic molecules.
Alumni Lab Members
| Name | Role in the lab | Where are they now? |
|---|---|---|
| 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 |
| Wilian Cortopassi | Graduate Student | Novartis, San Francisco |
| Fernanda Duarte | Postdoctoral Associate | Associate Professor, University of Oxford |
| Yanfei Guan | Postdoctoral Associate | Pfizer, Connecticut |
| Sami Jaffar | Graduate Student | Navigant , London |
| Kelvin Jackson | Graduate Student | Prytania Solutions, London |
| Kiran Kumar | Graduate Student | Johnson & Johnson, Philadelphia |
| Nhu Nguyen | Postdoctoral Associate | Entos AI, San Diego |
| Qian Peng | Postdoctoral Associate | Assistant Professor, Nankai University |
| Simion Robert | Graduate Student | CTO, Enzbond, Oxford |
| Bencan Tang | Postdoctoral Associate | Associate Professor, University of Nottingham, Ningbo |
| Hua Yuan | Visiting Scholar | Professor, Hunan University of Science and Technology |
| Xinglong Zhang | Graduate Student | Institute of High Performance Computing, Singapore |
