Group

PhD: University of Oxford (with Dr. Martin Smith)

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: Truman State University, B.S. Chemistry

Undergraduate: Indian Institute of Science, B.S Chemistry
Masters: Indian Institute of Science, M.S Chemistry

Niket’s interest lie in using electronic structure methods to develop mechanistic models for a wide range of synthetic chemical problems.

Undergraduate: California State University East Bay B.S. Biochemistry

Developing DFT based models to explain the origin of selectivity in pyridine functionalization.

Undergraduate: University of Texas B.S. Biochemistry

From a synthetic background, Liliana is currently developing machine learning models for multifaceted catalytic reactions aided by high-throughput quantum chemistry.

Undergraduate: Creighton University, B.S. Chemistry

Heidi’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.

Undergraduate: University of Portland, B.S. Chemistry

Guilian’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.

Undergraduate: Salisbury University, B.S. in Chemistry and Biology. B.A. in Psychology.

Brandon’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.