April 16, 2020

Yinan ShuYinan Shu, Ph.D., a post-doctoral associate working with Regents Professor Donald Truhlar, has received the American Chemical Society Division of Physical Chemistry's 2020 Young Investigator Award. He was one of four researchers selected to receive this award and will present his research at a future PHYS symposium. 

Yinan earned his bachelor's degrees in chemistry and biological science from Wuhan University in China, and his doctorate from Michigan State University. His thesis focused on, "Understanding Non-Radiative Recombination Processes of the Optoelectronic Materials from First Principles." His research work with Professor Truhlar focuses on understanding complex behaviors of molecules and materials upon excitations and employ machine learning to solve theoretical chemistry problems. 

This news article was written by Eileen Harvala for the Department of Chemistry News.

April 16 2020

March 24, 2020

Sijia DongJunwei Lucas BaoWe are pleased to congratulate two group alumni on new positions that they will assume starting in academic year 2020-2021.  Junwei Lucas Bao, who was a graduate student in our group from 2014 to 2018 and who is now a postdoctoral associate with Emily Carter at Princeton, has accepted a position as assistant professor in the Department of Chemistry at Boston College in Chestnut Hill, MA. Dr. Sijia Dong, who was a postdoctoral associate in our group  from 2017 to 2019 and who is now a postdoctoral associate in the group of Guilia Galli at the University of Chicago, has accepted an assistant professor position in the Department of Chemistry and Chemical Biology at Northeastern University in Boston, MA. We wish them both well, and we are confident they will excel in their new positions!


March 24, 2020

February 6, 2020

The Journal of Chemical theory and Computation has published a virtual issue honoring the work of the Truhlar group and collaborators:

The coauthors honored in this virtual issue are Ahren Jasper, Alek Marenich, Andy Luo, Antonio Fernández-Ramos, Becky Carlson, Ben Janesko, Bo Wang, Chao Zhu, Chris Cramer, Dongxia Ma, Erin (Dahlke) Speetzen, Ewa Papajak, Giovanni Li Manni, Giovanni Scalmani, Hannah Leverentz, Haoyu Yu, Jeppe Olsen, Jingjing Zheng, John Alecu, Kaining Duanmu, Ke Yang, Laura Gagliardi, Lucas Bao, Mike Frisch, Pragya Verma, Rubén Meana-Pañeda, Samuel Odoh, Shaohong L. Li, Steve Jerome, Xiao He, Xuefei Xu, Yan Zhao, and Ying Wang.

Feb. 6, 2020

September 11, 2019

Nankai AlumniOur group recently welcomed postdoctoral associate Dihua Wu and visiting student Shuhang Li to the group.  The montage photo that accompanies this news item shows all the Nankai University members and past members of the group. At the upper left is Professor Ruifang Li of Nankai University, who first entered Nankai in 1999 and who was the first Nankai University participant in the Truhlar group, starting in 2009. At the upper right is Benchen (Kevin) Huang, now a graduate student at the University of Chicago, who entered Nankai in 2015 and was in our group as a visiting student in 2018-2019. In front of the bookcase are current group members, Dihua Wu (first left, entered Nankai in 2008), Jiaxin Ning (second left, entered Nankai in 2014, now a graduate student in the group), Don Truhlar (middle), Shuhang Li (second right, entered Nankai in 2016), and Jie Bao (first right, entered Nankai in 2010, now a graduate student in the group).


September 11, 2019

August 5, 2019

The Royal Society of Chemistry has informed us that three papers from our group are all in the top 5% of highly cited papers in their General chemistry portfolio of journals. The successful articles are as follows:



Times cited in 2018


“MN15: A Kohn-Sham Global-Hybrid Exchange-Correlation Density Functional with Broad Accuracy for Multi-Reference and Single-Reference Systems and Noncovalent Interactions,” H. S. Yu, X. He, S. L. Li, and D. G. Truhlar, Chemical Science 7, 5032-5051 (2016).




“Variational Transition State Theory: Theoretical Framework and Recent Developments,” J. L. Bao and D. G. Truhlar, Chemical Society Reviews 46, 7548-7596 (2017).




“Generalized-Active-Space Pair-Density Functional Theory: An Efficient Method to Study Large, Strongly Correlated, Conjugated Systems,” S. Ghosh, C. J. Cramer, D. G. Truhlar, L. Gagliardi, Chemical Science 8, 2741-2750 (2017).




July 31, 2019

June 19, 2019
umIn June, our group was pleased to welcome Lyuben Borislavov from the University of Sophia in Sophia, Bulgaria, where he was recommended by Professors Alia Tadjer and Todor Dudev, and Erica Mitchell from Taylor University in Upland Indiana, where she was recommended by Professor T. Brandon Magers. Erica  worked on the multi-configuration pair-density functional theory of Diels-Alder reactions and the speedup of MC-PDFT analytic gradients, co-supervised by Professor Laura Gagliardi and also aided by Thais Scott, Jie Bao, and Matt Hermes. Lyuben worked on machine learning of molecular dynamics trajectories for the photodissociation of thioanisole, aided by Kelsey Parker and Yinan Shu. Both students presented their work at the 2019 Summer Undergraduate Research Fellowship Symposium (SURF Symposium) of CTC on August 6: The speakers were 

  Lyuben Borislavov from Sofia University (Bulgaria), Don Truhlar group 

  Janey Lin from Mount Holyoke College, Massachusetts, Laura Gagliardi group

  Maria Mikhailenko from ITMO University (Russia), Jason Goodpaster group

  Erica Mitchell from Taylor University, Indiana, groups of Gagliardi and Truhlar

  Claire Shugart from Carlton College, Minnesota, Gagliardi group

  Samuel Powell from Ohio Northern University, Gagliardi group

  Victoria Vernadskaia from ITMO University (Russia), Ilja Siepmann group

  Peiyao Wu from Emory University, Georgia, Siepmann group

After the symposium the picture at the right was taken of all the summer researchers in the CTC SURF program, along with the participating mentors and advisers.


August 7, 2019

February 17, 2019

jingyunPostdoctoral associate Jingyun Ye, a joint member of the Truhlar and Cramer groups, will begin as assistant professor of Chemistry at Clarkson University in Potsdam, New York in January 2020, and we wish her the best in her new opportunity.  Meanwhile we look forward to ten months of further work on projects in the Inorganometallic Catalyst Design Center.

February 17, 2019

February 6, 2019

The editors of PCCP (the physical chemistry journal of the Royal Society of Chemistry) have selected the yinanpaper 

        “Extended Hamiltonian Molecular Dynamics: Semiclassical Trajectories with Improved Maintenance of Zero Point Energy,” Yinan Shu, Sijia S. Dong, Kelsey A. Parker, J. Lucas Bao, Linzao Zhang, and Don Truhlar, Physical Chemistry Chemical Physics 20, 30209-30218 (2018).

for the  the themed collection "2018 PCCP HOT Articles”.

Classical molecular dynamics is one of the most widely employed simulation tools in physical chemistry. A long-standing problem in classical molecular dynamics simulations is the inability of classical mechanics to maintain zero point energy in the vibrational modes.  There have been many attempts to overcome this deficiency, but no practical and completely satisfactory method has emerged. This article shows how the problem can be tamed by presenting a very simple extended Hamiltonian goes a long way toward solving the problem. The paper is of broad interest because the method can be applied even to the most complex problems for which classical simulations are currently employed. 

February 6, 2019 

August 11, 2018

lucasJunwei (Lucas) Bao successfully defended his Ph D. thesis on August 10, 2018.  His thesis is entitled Reaction Rate Theory, Electronic Structure Theory, and Applications; it has an introduction plus 19 chapters covering his publications. Congratulations Lucas!  Lucas will now head out to Princeton for a postdoctoral position with Professor Emily Carter.

The picture shows his committee immediately after the defense, from left to right: Tom Schwartzentruber, Don Truhlar, Lucas Bao, Aaron Massari, and Chris Cramer.

August 10, 2018 

February 20, 2018


Jingyun Ye received an award for her poster, “Computational Study of MOF-Supported Metal Catalysts for Ethylene Dimerization,” at the conference on New Challenges in Heterogeneous Catalysis at the King Abdullah University of Science and Technology (KAUST) in Thuwal, Saudi Arabia, Monday, Jan. 29. The poster reported computational simulations to design Ni catalysts supported on the NU-1000 metal organic framework and to  identify the catalytically active sites for the ethylene dimerization reaction. Furthermore, she reported screening of a variety of metals  to identify potential catalyst candidates for ethylene dimerization in order to increase the selectivity for 1-butene production. 

February 20 2018