Principal Investigator

David C. Cantu

Assistant Professor

Chemical and Materials Engineering

University of Nevada, Reno



Recent publications from our group:


O’Brien RD, Summers TJ, Kaliakin DS, Cantu DC, “The solution structures and relative stability constants of lanthanide-EDTA complexes predicted from computation”, Physical Chemistry Chemical Physics, 2022, 24, 10263-10271. DOI: 10.1039/D2CP01081J


Caswell BT, Carvalho CC, Nguyen H, Roy M, Nguyen T, Cantu DC, “Thioesterase enzyme families: functions, structures, and mechanisms”, Protein Science, 2022, 31, 652-676. DOI: 10.1002/pro.4263


Driscoll DM, Shiery RC, Balasubramanian M, Fulton JL, Cantu DC, “Ionic contraction across the lanthanide series decreases the temperature-induced disorder of the water coordination sphere”, Inorganic Chemistry, 2022, 61, 287-294. DOI: 10.1021/acs.inorgchem.1c02837


Shiery RC, Cooper KA, Cantu DC “Computational Prediction of All Lanthanide Aqua Ion Acidity Constants”, Inorganic Chemistry, 2021, 60, 10257-10266. DOI: 10.1021/acs.inorgchem.1c0062


Shiery RC, McElhany SJ, Cantu DC, "Effect of Lanthanum Ions on the Brønsted Acidity of Faujasite and Implications for Hydrothermal Stability", The Journal of Physical Chemistry C, 2021, 125, 13649 - 13657. DOI: 10.1021/acs.jpcc.1c02932


Cantu DC, "Predicting lanthanide coordination structures in solution with molecular simulation", Methods in Enzymology, 2021, 651, 193 - 233. DOI: 10.1016/bs.mie.2021.02.002


Kaliakin DS, Sobrinho J, Monteiro JHSK, de Bettencourt-Dias A, Cantu DC, “Solution structure of a europium-nicotianamine complex supports that phytosiderophores bind lanthanides”, Physical Chemistry Chemical Physics, 2021, 23, 4287 - 4299. DOI: 10.1039/d0cp06150f


Shiery RC, Fulton JL, Balasubramanian M, Nguyen MT, Lu JB, Li J, Rousseau R, Glezakou VA, Cantu DC, “Coordination sphere of lanthanide aqua ions resolved with ab initio molecular dynamics and X-ray absorption spectroscopy”, Inorganic Chemistry, 2021, 60, 3117 - 3130. DOI: 10.1021/acs.inorgchem.0c03438


Mott TC, Kivstik PM, Panorska AK, Cantu DC, “Comparing conditional probabilities and statistical independence in layers of protection analysis”, Process Safety Progress, 2020, e12215, DOI: 10.1002/prs.12215


Research Directions

We develop and use molecular simulation, computational chemistry, and bioinformatics techniques in a variety of projects.



Rare Earth Elements in Solution


The separation and purification of rare earth elements is necessary to ensure the supply chain of these critical elements. We predict and resolve the molecular structures of lanthanide-ligand complexes in solution, in the context of rare earth element solvent, or liquid-liquid, extraction. Resolving the molecular structures of lanthanide-ligand complexes in solution is also relevant for medical contrast agents, single molecule magnets, and luminescent molecules. 


Resource: Download our lanthanide pseudopotentials and basis sets (LnPP1) formatted for CP2K



Thioester-active enzymes


Fatty acid and polyketide synthesis enzymes are essential for the biological production of components in foods, insecticides, fungicides, antibiotics, and other chemicals. We build and maintain the ThYme database, which contains most known sequences and structures of enzymes that act on thioesters, classified by sequence similarity into families.


Resource: The thioester-active enzyme (ThYme) database.



Rare Earth Elements in Confinement


Rare earth elements, mostly lanthanum, is used to increase the stability of faujasite-based fluid catalytic cracking catalysts, which are key in the refining of crude oil. We study the coordination of rare earth elements in zeolitic confinement, and how that affects that stability and lifetime of zeolites.



Group Members



Postdocs & Visiting Scholars

Thomas Summers: Joined 2021

Caio Carvalho: Joined 2020


Graduate Students

Gerra Licup, MS Student, Chemical Engineering, Joined 2022

Ravi O'Brien: MS Student, Chemical Engineering, Joined 2021

Richard Shiery: PhD Student, Chemical Engineering, Joined 2018 


Undergraduate Students

Ian Murray: Joined 2022 (Chemistry, University of Nevada, Reno)

Jesus Diaz Sanchez: Joined 2022 (Chemistry, University of Nevada, Reno)




Postdocs & Visiting Scholars

Danil Kaliakin: 2020 – 2020


Graduate Students

Benjamin Caswell: MS, Chemical Engineering, 2022

Timothy Mott: MS, Chemical Engineering, 2020


Undergraduate Students

Stuart McElhany: 2019 - 2021 (Chemical Engineering, University of Nevada, Reno)

Kyle Cooper: 2018 – 2020 (Chemical Engineering, University of Nevada, Reno)

Robin Dietrich: 2018 – 2020 (Materials Science and Engineering, University of Nevada, Reno)

Coleton Meyer: 2017 – 2019 (Chemical Engineering, University of Nevada, Reno)

Aayushman Mishra: 2018 (Summer Intern, Indian Institute of Technology, Bombay)

Shane Johnson: 2018 (Chemical Engineering, University of Nevada, Reno)

Desi Imbiri: 2017 – 2018 (Chemical Engineering, University of Nevada, Reno)

Michelle Nguyen: 2017 – 2018 (Chemical Engineering, University of Nevada, Reno)

Ethan Skemp: 2017 – 2018 (Chemical Engineering, University of Nevada, Reno)