Dr. Omar Valsson, Assistant Professor of Chemistry at UNT, is one of 93 recipients of the prestigious 2023 Early Career Award from the U.S. Department of Energy (DOE). Funding for these highly competitive awards is part of the DOE Office of Science's Early Career Research Program, which supports exceptional researchers at the outset of their careers. The 2023 Early Career Research Program awardees represent 47 universities and 12 DOE National Laboratories in 27 states across the country and will receive a combined $135 million in funding from the program (https://science.osti.gov/early-career). Dr. Valsson, one of only three 2023 DOE Early Career awardees in the state of Texas, will receive research support of $875k over five years.
Dr. Valsson was selected for this award for his research project "the Molecular Block Sampling Approach for Polymorphic Free Energy Calculations". Polymorphism, the possibility of molecular crystals having two or more crystalline phases with different molecular arrangements but identical chemical formulations, has immense scientific and practical importance in chemistry, materials science, and the pharmaceutical and semiconductor industries. However, tackling molecular crystals is among the most challenging computational chemistry tasks. Dr. Valsson's research will develop a novel enhanced sampling method for molecular dynamics simulations-- called the Molecular Building Block Sampling Approach--to tackle challenging temperature-mediated polymorphic transition in molecular crystals that state-of-the-art crystal structure prediction methods cannot describe. The outcome of this research will be new methods for predicting the behavior and properties of a host of scientifically and technologically interesting materials.