Seeking aspiring Ph.D. student for an assistantship toward developing a quantum- through molecular-scale simulation framework

The Computational Molecular Science Group (http://computation.as.uky.edu/) is comprised of interdisciplinary University of Kentucky (UK) faculty in the Department of Chemistry engaged in research that leverages computer simulation to tackle challenging problems in materials design and biological systems. The associated research groups have primary expertise in quantum chemistry including density functional theory, molecular dynamics simulations, and finite element modeling that fuel vibrant collaborations with experimentalists at UK and beyond. We are actively seeking an aspiring graduate student with an interest in chemistry, physics, mathematics, or computer science to join our teams on a collaborative, quantum- through molecular-scale computational simulation framework at the interface between our groups.

In the Risko lab, we develop and implement theoretical materials chemistry approaches that aim to uncover critical relationships among molecular chemical composition and architecture, solid-state and interfacial packing configurations, and the electronic, optical, and redox properties of novel materials of interest for energy conversion and storage applications and new generations of electronic and optoelectronic devices. We make use of a wide range of computational chemistry methods – including electronic-structure theories and atomistic and coarse-grained molecular dynamics simulations – and models derived from condensed-matter physics to span the hierarchical nature of the materials under study. An ultimate goal of our studies is to guide and accelerate materials development by using the molecular- and nano-scale details that arise from our investigations to tailor structures in silico and transform these systems, in multidisciplinary collaboration with synthetic and materials scientists and device engineers, into engineered materials with controlled function.

In the Kekenes-Huskey lab, we apply and develop multi-scale simulations of chemical reactions and biological signaling pathways, particularly those in the heart. Our tools include molecular and Brownian dynamics, ordinary and partial differential equations, as well as homogenization theory for integrating molecular-scale information into bulk phase chemical phenomena. Among our interests, we are addressing questions including how to predict and manipulate protein function, how to control chemical processes by their environment, how to exploit biological mechanisms to guide the design of advanced materials. To answer these questions, we use simulations to resolve the physical basis of molecular-scale events, such as protein-ligand (or drug) binding, to micron-scale phenomena including transport and chemical signaling.

Successful candidates will be enthusiastic, hard working, and have strong communication skills. The ability to work with others is essential. A background in physics, chemistry, or a related field is preferred; however all highly motivated individuals are encouraged to apply. Experience with computational simulations, including, but not limited to molecular dynamics, Monte Carlo, and quantum mechanical methods, and/or programming skills is desirable but not required. The start date for this position will be August 2017. Applicants are invited to send a curriculum vitae, a transcript, and a cover letter that describes past education and research activities, future research interests, career goals, applicable skills, and contact information for three references to [Email Address Removed]. Select applicants will be invited to submit a full application to our department (https://chem.as.uky.edu/chem-grad-admission, https://chem.as.uky.edu/grad-apply-online) that includes school transcripts, GRE, TOEFL (if applicable). Review of applications will continue until the position is filled.