Upcoming Seminars & Events

Professor Mona Minkara
Department of Bioengineering
Northeastern University
Abstract

Building the COMBINE Lab: Breaking Barriers as a Blind Chemist

In this talk, Mona Minkara, an assistant professor of Bioengineering at Northeastern University, shares the story behind building the Minkara Computational Modeling for BioInterface Engineering (COMBINE) Laboratory. As a blind chemist, Mona faced challenges and overcame internalized ableism to see her blindness as an asset in the lab’s work. She emphasizes the importance of combining diverse perspectives in science to solve new problems and advocates for disability inclusion in STEM. Her story challenges us to reflect on our biases and recognize the importance of creating inclusive spaces and striving for equitable opportunities for all. 

Throughout her academic journey, Mona navigated the complexities of securing the necessary accommodations for her education and selecting a graduate school that offered the support she needed. Her mentors played a significant role in helping her overcome internalized ableism and see her blindness as an unseen advantage. This perspective has been a driving force in her work. Mona’s story asks us to reflect on how we can work together to break down barriers, and acknowledges there are still barriers to break – we still need to make the results of scientific research and its literature accessible to all people.

Mona Minkara

Dr. Minkara’s research uses a variety of methods from computational chemistry that she has employed throughout her academic career. While pursuing her BA in Chemistry at Wellesley College, Dr. Minkara worked with Dr. Mala Radhankrishnan, where she used computational methods to explore the binding of drugs to HIV-1 Reverse Transcriptase. After completing her BA in 2009, Dr. Minkara spent a year conducting research at Wellesley under a Howard Hughes Medical Institute Research Grant. In 2010, she began her graduate studies at the University of Florida supported by a National Science Foundation Graduate Research Fellowship. Under her co- advisors, Dr. Kenneth M. Merz Jr. and Dr. Erik Deumens, she focused on using molecular dynamics simulations to design a new inhibitor for Helicobacter pylori urease, an enzyme that helps bacteria survive in the stomach, and in 2015, she received her PhD in Chemistry. She then joined Dr. J. Ilja Siepmann’s lab as a post-doc at the University of Minnesota Twin Cities Chemical Theory Center. In this role, Dr. Minkara used Monte Carlo simulations to explore the interfacial properties of surfactants, the surface tension of water, and the miscibility gap of supercritical fluids.

Hosted by Professor Alexander Umanzor

Professor Robert S. Paton
Department of Chemistry
Colorado State University
Abstract

Data-driven predictions of organic reactivity and selectivity

Quantum chemical models of reaction mechanism and selectivity provide a powerful tool to explain the outcome of laboratory experiments. However, since many reactions involve several steps and multiple conformers, the computational expense of QM approaches often prevent their application to predict reaction outcomes more broadly. Surrogate machine-learning models with quantum chemical accuracy at a fraction of the computational cost are set to transform the accessibility of computational predictions of reactivity and selectivity. I will discuss machine learning efforts utilizing knowledge and data from QM studies to generate surrogate models for the large-scale prediction of various atomic and molecular properties. We have developed graph neural networks to predict computational and experimental observables such as spin density, chemical shift, thermochemistry and reactivity. In this talk I discuss the performance of these models in high-throughput predictions of reactivity and selectivity of heteroaromatics and in goal- directed molecular optimization of stable organic radicals, along with strategies to improve model transferability.

Robert Paton

Dr. Robert Paton is a Professor of Chemistry and the inaugural holder of the Marshall Fixman and Branka Ladanyi Professorship at Colorado State University. Research in the Paton group is focused on the development and application of computational tools to accelerate chemical discovery. Paton has received the Harrison-Meldola Medal of the Royal Society of Chemistry (RSC), an Outstanding Junior Faculty Award from the ACS Computers in Chemistry Division, the Silver Jubilee Prize of the Molecular Graphics and Modeling Society and is a Fellow of the RSC. The Paton group enjoy collaborative research and are members of the NSF Center for Computer- Assisted Synthesis (C-CAS), the NSF Molecular Maker Lab Institute (MMLI), and the Center for Sustainable Photoredox Catalysis.

Hosted by Suman Bhaumik

Professor James McKone
Department Chemical Engineering and Chemistry
University of Pittsburgh
Abstract

From Molecules to Materials: comparative studies of proton-electron transfer in redox-active tungsten oxides

Hydrogen transfer reactions are integral to energy conversion and chemical transformations in natural and built environments. Unsurprisingly, then, these types of reactions are actively studied by many sub-disciplinary communities in the chemical sciences, each with their own preferred methods and heuristics. For example, inorganic coordination compounds that perform H-transfer catalysis are often invoked as compositionally precise and highly characterizable models of solid catalysts. However, relatively little work has been done to date to explore the limits of this analogy. To this effect, our research group is collaborating with experts in coordination chemistry, quantum chemistry, surface science, and materials science to better understand the reactivity of protons and electrons across what we term the “molecules-to- materials design continuum.” In this presentation, I will summarize recent and ongoing work we are pursuing to directly compare the dynamics of hydrogen transfer in molecular polyoxotungstate clusters and tungsten-oxide nanomaterials. First, I will discuss independent studies to elucidate mechanisms for proton activation and H–H bond formation in phosphotungstates and tungsten oxide nanomaterials. Then I will cover recent and ongoing work to use molecular and extended tungsten oxides to mediate hydrogen transfers to organo-nitrogen compounds. Finally, I will briefly summarize work in progress to use thermal treatments to convert polyoxotungstates into extended solid catalysts, which enables “apples-to-apples” comparisons of oxygen reduction electrocatalysis for molecular and extended oxides under identical conditions.

James McKone

Dr. James R. McKone is an associate professor of chemical engineering and chemistry at the University of Pittsburgh. He holds a bachelor’s degree in chemistry and music from Saint Olaf College and a PhD in chemistry from the California Institute of Technology. Prior to joining the faculty at Pitt in 2016, he was a DOE EERE postdoctoral researcher in the Department of Chemistry and Chemical Biology at Cornell University. Prof. McKone’s research group studies fundamentals and applications of electrochemistry and inorganic materials chemistry, guided by the imperative mission of global decarbonization within the 21st century. His awards and honors include Caltech’s Milton and Francis Clauser Prize (2013), RCSA’s Scialog faculty fellowship in advanced energy storage (2017), and the Beckman Young Investigator Award from the Arnold and Mabel Beckman Foundation (2020). Currently on sabbatical leave as the George T. Piercy Visiting Professor at the University of Minnesota. Prof. McKone resides in Minneapolis with his wife, Kirsten, and two children, Matilda and Eleanor.

Hosted by Professor Ian Tonks

Psychological Safety: FROM Understanding & Embracing TO Action

Shari L. Robinson will return to the Department of Chemistry to dive deeper into the topic of psychological safety. This is a follow-up talk to Shari's January 2024 presentation, Understanding and embracing an environment of psychological safety.

Shari L. Robinson joined the University of Minnesota as the inaugural DEI Director for CCAPS (College of Continuing and Professional Studies) in April 2023. She comes to us after moving to the Twin Cities in 2020 and after a 2-year faculty appointment at the University of St. Thomas. Shari is a social worker and a linguistic anthropologist by training with over two decades of experience as a faculty member developing and teaching social work courses and professional development trainings on aging, anti-Blackness, anti-racism, queer/trans studies, race, social justice and whiteness, as well as cultural anthropology courses at many colleges and universities across Michigan, Massachusetts, and now Minnesota. Prior to her career in higher education, Shari had over a decade of professional and clinical practice experience working solely with older adults. In her spare, but rare time, Shari enjoys spending time with her many house plants and fish tanks; reading all things Afro-futurism and YA literature which features Black girl mermaids; watching Star Trek runs; cooking (and eating!) all types of food; walking around the many Minnesota lakes, as well as enjoying the rich cultural scene in the Twin Cities and traveling to warm places with her spouse, Jackie.