Truhlar Research Group News

In June, Don Truhlar was in Dalian, China to deliver the 25th Zhang Dayu Lectureship at the Dalian Institute of Chemical Physics and to give his introductory lecture as an Honorary Fellow of the Chinese Chemical Society at the 13th National Congress for Quantum Chemistry. His trip to China was hosted by Donghui Zhang and Xuefei Xu. A highlight of the trip was meeting for dinner in Dalian with the members of the WeChat group called “Truhlar group alumni”, consisting of his former students and associates In China. They were also joined by Donghui Zhang, an honorary group member (He received his degree with John Zhang, who was a student in the groups of Don Kouri and Don Truhlar, so he is a group grandalumnus.) In the picture, left to right, we see Peifeng Su, Bo Long, Guo-Liang Song, Zhen Hua Li, Shuping Huang, Don Truhlar, Wenjing Zhang, Xin Zhang, Xuefei Xu, Donghui Zhang, Chaoyuan Zhu (Taiwan), and Wei Lin.

Shaohong Li defended his Ph. D. thesis on May 23, 2017 with a presentation entitled “Computational Photochemistry, Spectroscopy, and Potential Energy Surfaces of Complex Molecules.” Shaohong received a B.S. from Nanjing University in 2012 and an M.S. from the University of Minnesota in 2014.

Junwei (Lucas) Bao of the Truhlar group has been awarded a doctoral dissertation fellowship for 2017-2018. This award is given annually to recognize an outstanding graduate student researcher in the area of physical chemistry. Lucas’s research includes an original method for pressure-dependent rate constants in chemical kinetics, the identification of systematic methods to choose active spaces for multireference quantum mechanical calculations on transition metal chemistry by both multiconfiguration wave function methods and multiconfiguration pair-density functional theory, and the calculation of reliable rate constants for reactions important to nucleation in plasmas plus several other topics.

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A failing of local Kohn-Sham density functionals is the significant underestimation of semiconductor band gaps, which are one of the most critical properties of materials for many applications. Now, in a major breakthrough, a local functional that corrects this problem has been developed. Read more in C&EN News

The recently developed system-specific quantum RRK method and the M08-HX density functional (validated against beyond-CCSDT benchmark calculations) have been used successfully to calculate the pressure-dependent rate constant for dissociation of a double bond with a loose variational transion state. The figure shows the pivot points for the variable-reaction-coordinate variational transition state theory calculation of the high-pressure limiting rate constant.

On Sept. 6, 2016, Kaining Duanmu successfully defended his thesis, making a presentation mainly focused on his work on silver clusters. He next moves on to a postdoctoral research position with Professor Phillippe Sautet at UCLA. 

Kelsey Parker has been awarded an Excellence Fellowship by the Department of Chemistry for 2016-2017. These fellowships are established to promote and reward excellence in the department’s Graduate Program. Kelsey is working on quantum photochemistry with current emphasis on methylamine and retinal. Her first publication in our group may be accessed at dx.doi.org/10.1063/1.4948728.  Congratulations Kelsey!

Formal oxidation state is one of the most widely used identifiers for understanding the mechanisms of oxidation-reduction reactions and catalysis. The question naturally arises then of what is the highest oxidation state that might be found in nature. Previously, the range of oxidation states was -4 to +9. Now graduate student Haoyu Yu and Regents Professor Donald Truhlar have a “Hot Paper,” published in Angewandte Chemie (DOI: 10.1002/anie.201604670) that reveals that oxidation state 10 exists.

This work is featured in the C&EN news and Chemistry World.

Regents Professor Donald Truhlar has received a 2015-2016 Outstanding Faculty Award from the Council of Graduate Students, Professional Student Government, and Student Conflict Resolution Center. This award was established in 2010 as a way to recognize contributions of faculty members who go above and beyond in their work with graduate students. It is the only award where faculty members are nominated by and winners are selected by graduate students. Congratulations Don!