03/27/18 -9:45 AM to 11:00 AM
Special Seminar: Professor Daniel S. Lambrecht
"Constructing Optimal Structure-Function Relations from First Principles"
Modern electronic structure approaches facilitate unprecedented predictions of molecular and materials properties in complex systems. However, quantum mechanics is at odds with the language of synthetic chemistry, as becomes evident e.g. when contrasting intrinsically indistinguishable electrons with the concept of distinguishable functional groups responsible for molecular reactivities and properties. As a result, basing the optimization of a specific molecular property on first principles prediction remains somewhat of a trial-and-error process that lacks immediate information about structure-property relations that could inform rational synthesis. To address this challenge, we: 1) developed a first principles approach to predict contributions of individual molecular subsystems to linear response properties such as polarizabilities, magnetizabilities, and spectroscopic constants, 2) developed a linear-scaling approach to expedite linear response predictions on complex systems, 3) applied these approaches to optimize nanoelectromechanical systems for ultralow-power electronics and nano-sensing, and 4) applied energy decomposition analysis to rationalize ultrafast vibrational spectroscopy experiments to yield a molecular understanding of carbon capture in ionic liquids. In summary, this work facilitates a comprehensive understanding of the molecular mechanisms underlying molecular response properties, it informs the construction of empirical models such structure-function relations from first principles, and helps guide rational synthesis of molecules to optimize a desired response property.
The Lambrecht lab develops and applies novel computational approaches to describe “real chemistry” at the electronic structure level. Main goals are (i) to push the boundaries of what is technically feasible to larger and more complex systems, thus allowing more realistic simulations, (ii) to gain a detailed understanding of chemistry at the electronic structure level, and (iii) to develop rationales for tailor-making molecular systems with specific chemical properties. A particular emphasis is placed on collaboration with experimental partners to devise novel catalysts and materials for energy applications.
About Professor Lambrecht
Daniel Lambrecht is an assistant professor of chemistry at the University of Pittsburgh. He graduated summa cum laude with a doctorate in theoretical chemistry from the University of Tübingen, Germany, about linear-scaling electronic structure theory approaches for expedited and accurate predictions on large molecules. During his post-doctoral research at the University of California, Berkeley, Lambrecht developed new resolution of the identity approaches and worked on computational characterization of nanosolvation. He has 38 publications that have been cited more than 2,300 times, and his publication H- and i10-index are 19 and 27, respectively.
Professor Lambrecht has received several national recognitions, including a 2017 Cottrell Scholar Award from the Research Corporation for Science Advancement, 2018 OpenEye Junior Faculty Award from the American Chemical Society Computers in Chemistry Division, and a Kekulé Award from the Association of Chemical Industry (VCI), Germany.