Ken Jordan and his colleague are invited to write a special topic issue in the journal of chemical physics (JCP). This work is dedicated to the ongoing efforts of the theoretical chemistry community to develop a new generation of accurate force fields based on data from high-level electronic structure calculations and to develop faster electronic structure methods for testing and designing force fields as well as for carrying out simulations.
Nature Communications, co-authored by Giannis Mpourmpakis, and PhD candidate Michael Taylor, offers a possible way to unravel these mysteries, with the help of computer simulations. “In applying our new theory, we aim to accelerate discovery and application,” said Mpourmpakis. From molecular carriers for targeted drug delivery to systems for energy generation and storage to solar cells, this research could help.
To guide the development of a more diverse set of Ni-catalyzed C−H bond functionalizations, a thorough understanding of the mechanisms, reactivity, and selectivity of these reactions is required. Peng Liu and his student Humair Omer have undertaken a computational study of the functionalization of the C−H bonds in molecules that contain the N,N-bidentate directing group with Ni catalyst and various coupling partners, e.g. phenyl iodide (Ph−I), which has been published in the July 26, 2017 issue of the Journal of the American Chemical Society.
John Keith was among the Emerging Investigators in 2017 recommended by experts in the field of materials chemistry research in a themed issue of the Journal of Materials Chemistry A, published by the Royal Society of Chemistry. His article “Computational investigation of CO2 electroreduction on tin oxide and predictions of Ti, V, Nb and Zr dopants for improved catalysis” published in the issue outlines the work of Keith and his team on improving the performance of tin electrocatalysts for CO2 reduction.
This talk will provide an overview of our group’s work using both standard and atypical high-performance computational chemistry modeling to elucidate atomic scale reaction mechanisms of catalytic reactions. I will introduce our toolkit of in silico methods for accurately modeling solvating environments and realistic nanoscale architectures. I will then present how these methods can be used for predictive insights into chemical and material design. The talk will then summarize our progress in unraveling reaction mechanisms for 1) electrochemical CO2 reduction with...
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.
Scientists Capture Snapshots of the Proton Conduction Process in Water
The motion of protons (positively charged H atoms) in water is associated with water’s conduction of electricity and is involved in many important processes including vision, signaling in biological systems, photosynthesis and, the operation of fuel cells. Both artificial photosynthetic systems and fuel cells are of growing interest for clean energy technologies. However, the details of how protons move in water have remained elusive, and an enhanced understanding of the nature of this process is needed to improve the technologies that depend on proton transfer.
An international team of scientists, including a University of Pittsburgh professor and graduate student, has used spectroscopic methods to obtain snapshots of the process by which a proton is relayed from one water molecule to the next. The research is published in a paper in the December 2, 2016 issue of the journal Science.
Fundamental understanding of molecular structure and chemical reactivity at complex interfaces is key to many technological applications ranging from single molecule electronics to functional surfaces. An important goal of molecular nanotechnology is to manipulate single molecules in well-defined chemical environments. Using electronic structure methods, we study prototypical example systems such as azobenzene  and porphyrine  derivatives adsorbed on well-defined single crystal metal surfaces. Hereby the focus lies on the effects of molecule functionalization,...