John Keith's proposal "Unlocking local solvation environments for energetically efficient hydrogenations with quantum chemistry" was recently selected for an NSF CAREER award. The project addresses the production of carbon-neutral liquid fuels via electrocatalytic reduction of the greenhouse gas carbon dioxide (CO2) to methanol.
Peng Liu has been selected to receive a National Science Foundation CAREER award based upon his proposal, entitled "Computational Studies of Transition-Metal-Catalyzed Reactions in Organic Synthesis."
In this CAREER project funded by the Chemical Structure, Dynamic & Mechanism B Program of the Chemistry Division, Professor Peng Liu of the Department of Chemistry at the University of Pittsburgh is developing new strategies to use computational tools to investigate mechanisms and effects of ancillary ligands in transition-metal-catalyzed reactions of unactivated starting materials, such as C-C and C-H bonds, and unactivated olefins. The goal of this research is to reveal the fundamental reactivity rules of common organometallic intermediates in these transformations and to develop new models to interpret ligand effects on reactivity and selectivity. This proposal’s educational and outreach plan aims to maximize the power of computations to enhance learning of organic chemistry concepts and to facilitate synthetic organic chemistry research. Professor Liu’s team will develop virtual reality (VR) software and educational materials to visualize three-dimensional molecular structures and reaction mechanism videos in an interactive and immersive environment.