Group

Santeri Aikonen

PhD: University of Helsinki (with Dr. Juho Helaja)

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Application 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

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Juan’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)

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Sreenithya Avadakkam

PhD: IIT Bombay (with Prof. RB Sunoj)

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Sreenithya’s research interests are on mechanism and selectivity of catalytic reactions and design new reactions using quantum mechanical calculations and machine learning.

Turki Alturaifi

Undergraduate: Colorado State University, B.S. Chemistry

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Turki’s current research interests incorporate understanding and investigating reaction mechanisms using quantum mechanics and thermodynamic properties.

Louis de Lescure

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

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

Liliana Gallegos

Undergraduate: University of Texas B.S. Biochemistry

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From 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

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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.

Guillian Luchini

Undergraduate: University of Portland, B.S. Chemistry

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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.

Ricardo Liberato Peña

Undergraduate: Lawrence Univeristy, B.A. Chemistry and Biochemistry

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Ricky’s interest is in the developement of computational workflows that process quantum mechanical datasets using machine learning and artificial inteligence.

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)

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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.

Kate Fieseler

Undergraduate: Colorado State University, B.S. Chemistry

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Kate’s current interests are in utilizing quantum mechanic calculations to predict the site of catalytic oxidation of organic molecules.