Ten graduate students receive 2016-17 Doctoral Dissertation Fellowships

Ten of the Department of Chemistry's top doctorate students have received 2016-17 Doctoral Dissertation Fellowship program awards. Recipients include Jacob "Jake" Brutman who is advised by Marc Hillmyer, Ryan Cammarota who is advised by Connie Lu, Debanjan Dhar who is advised by William Tolman, Evgenii Fetisov who is advised by Ilja Siepmann, Chad Hoyer (chemical physics) who is advised by Laura Gagliardi and Donald Truhlar, Jingo Hu who is advised by Philippe Buhlmann and Andreas Stein, Shaohong Li who is advised by Donald Truhlar, Mohammadreza “Mammad” Nasiri who is advised by Theresa Reineke, Kailey Soller who is advised by Michael Bowser, and Andrew Urick who is advised by William Pomerantz.

The Doctoral Dissertation Fellowship program gives the university's most accomplished doctorate candidates an opportunity to devote full-time efforts to outstanding research projects by providing time to finalize and write a dissertation during the fellowship year. Awardees receive an academic year stipend of $23,000 and tuition. They participate in a monthly seminar series, present their research at an annual poster session, and receive travel grants to present their work at national or international conferences.

Jacob “Jake” Brutman is entering his fifth year of graduate study under the advisement of Professor Marc Hillmyer within the Center for Sustainable Polymers. Jake’s thesis work is focused on producing sustainable, recyclable cross-linked polymers. These materials are typically incapable of recycling. By incorporating exchangeable chemical bonds into the networks, he achieved recyclability without the loss of network nature. Jake’s work is often highly collaborative, highlighted by his publication on recyclable cross-linked polyurethanes in collaboration with the Dichtel research group at Cornell University. He currently works on developing elastomeric materials from renewable resources that are recyclable through a depolymerization methodology.

Ryan Cammarota is entering his fifth year of graduate studies, working with Professor Connie Lu. Ryan’s general research interests are focused on developing bimetallic complexes which exploit a metal-metal interaction to enable uncommon reactivity with small molecule feedstocks that is not typically possible for earth-abundant metals. Specifically, Ryan has studied metal-metal bonding in a series of nickel heterobimetallics and has found that strong Ni-M (M=Ga, In) dative bonds stabilize rare Ni-H₂ and anionic Ni-H species that catalyze the hydrogenation of olefins and that of carbon dioxide, respectively.

Debanjan Dhar is entering his fifth year of graduate study, working under the supervision of Professor William Tolman. The conversion of C-H bonds in hydrocarbons to C-O bonds is one of the grand challenges in chemistry as it involves the energy demanding preliminary step of removing a hydrogen atom from the strong C-H bond. Debanjan’s thesis work focusses on the chemistry of the mononuclear copper(III)-hydroxide unit, a species that we have discovered is capable of performing such hydrogen atom abstractions from strong C-H bonds. His work specifically aims to understand the key factors that are responsible for this unique reactivity and how we can modulate these factors to enhance reactivity, with the ultimate goal of using that knowledge to design efficient catalytic oxidation systems.

Evgenii Fetisov is entering his fifth year of graduate study, working with Professor Ilja Siepmann. He is interested in combining first principles methods and conventional Monte Carlo and molecular dynamics simulations to study complex molecular systems, in particular, systems with reactive compounds. Predictive modeling of fluid phase and sorption equilibria for reacting systems presents one of the grand challenges in the field of molecular simulation. Difficulties in the study of such systems arise from the need (i) to accurately model both strong, short-ranged interactions leading to the formation of chemical bonds and weak interactions representing the environment, and (ii) to sample the range of time scales involving frequent molecular collisions, slow diffusion, and infrequent reactive events. Evgenii focuses on the development of a new Monte Carlo method overcoming these limitations and its application to a wide variety of important reactive systems.

Chad Hoyer is a fifth-year graduate student working with Professors Laura Gagliardi and Donald Truhlar. Chad develops computational methods for modeling excited-state chemistry. The work is divided into two areas: 1) developing and benchmarking multiconfiguration pair-density functional theory (MC-PDFT) and 2) developing a new method of diabatization. MC-PDFT is a new form of density functional theory in which the electronic density of a molecule is represented by a multiconfigurational wave function (as opposed to a Slater determinant in the older Kohn–Sham density functional theory). In the first area of his research, Chad and co-worker Andrew Sand, Ph.D., extended the MC-PDFT electronic structure method to a state-averaged formalism, which allows for a balanced treatment of several electronic states. He benchmarked the new formalism on a variety of spectroscopic problems, and the benchmarking indicated that MC-PDFT is a promising way of efficiently computing accurate excitation energies. In the second area of his research, Chad and co-workers (former postdoctoral associates Xuefei Xu and Dongxia Ma and graduate student Kelsey Parker) developed two new methods, DQ and DQΦfor diabatization. Diabatization is a method to transform wave functions and their couplings to a smooth representation that is more amenable for simulating photochemical dynamics.

Jinbo Hu is entering his fifth year of graduate study under the co-supervision of Professors Philippe Buhlmann and Andreas Stein. His thesis work focuses on the development of miniaturized and scalable ion-sensing devices that can be used in various fields, such as clinical analysis and environmental monitoring. On the one hand, robust all-solid-state ion-selective electrodes and reference electrodes based on porous carbon materials were reported with the most stable signals in the literature. On the other hand, affordable and disposable paper-based ion sensors for point-of-care applications were developed with a small sample volume of 20 uL and a voltmeter as a readout tool. Jinbo is currently developing an approach to fabricate all-solid-state ion sensors that do not need sensor calibration prior to use.

Shaohong Li is entering his fifth year of graduate studies, working with Professor Donald Truhlar. His dissertation research is to develop and apply quantum chemical theories and computational tools for the study of photochemistry and spectroscopy. One project he is working on now is the study of the mechanism of a photochemical reaction, the photodissociation of thioanisole, by computer simulation. This is a prototypical system for the photochemistry of many important biomolecules. This problem is particularly challenging because of the high dimensionality and complicated structure of its coupled ground- and excited-state potential energy surfaces. This work will represent the state of the art of dynamical simulation of photochemical process.

Mohammadreza “Mammad” Nasiri is entering his fifth year of graduate study under the supervision of Professor Theresa Reineke. He is a member of the Center for Sustainable Polymers and his research focuses on development of novel degradable polymers from biorenewable monomers. Specifically, he works with sugar-based block polyacrylates comprised of soft rubbery segments covalently linked to hard glassy ends. His current work focuses on development and study of sustainable glucose-based thermoplastic elastomers.

Kailey Soller is entering her fifth year, and is working with Professor Michael Bowser. The overarching goal of her research is to understand and be able to tune the structural and functional relationship between two proteins involved with heart failure. During her graduate career, Kailey has studied the structure-function relationship of the SERCA/PLN protein complex using solid-state NMR and biochemical assays. “We also found that single-stranded oligonucleotides can bind PLN strongly and relieve inhibition of SERCA,” said Kailey. “Currently, we are moving to an in vivo model using induced pluripotent stem cell derived cardiomyocytes to study these interactions in cell. We are hoping to use the knowledge we gain about this interaction to help promote the development of heart failure therapeutics.”

Andrew Urick is entering his fifth year of graduate school under the supervision of Professor William Pomerantz. His research focuses on developing Protein-Observed Fluorine nuclear magnetic resonance (NMR) as a method for detecting protein-ligand interactions.Using PrOF NMR, Andrew simultaneously screened the bromodomains of BPTF and Brd4, which helped develop oxadiazoles and arylureas as new classes of bromodomain inhibitors. He currently is working on benchmarking PrOF NMR with the well-established ¹H CPMG screening method in collaboration with Lilly Research Laboratories.