We’re thrilled to share that our mentor, Professor David N. Beratan, has been elected to the prestigious National Academy of Sciences (April 30, 2024)!


We’re delighted to share that Ben Rousseau, a former member of our group, has earned his Ph.D. from Yale, where he worked in the group of Sharon Hammes-Schiffer. His thesis, Nuclear Quantum Effects and Proton Transfer Mechanisms in Molecular and Solid-Liquid Interface Systems, was defended on February 22, 2024. Ben has now begun a postdoc in the group of James Shee at Rice University, focusing on Quantum Monte Carlo methods to develop environmentally important materials. Congratulations, Dr. Rousseau!

Benjamin Rousseau!


We are thrilled to share that our very own mentor Professor David N. Beratan has been honored with the 2024 Irving Langmuir Award in Chemical Physics! This prestigious award recognizes Prof. Beratan for his pioneering contributions to our understanding of biological electron transfer and bioenergetics. His innovative research and mentorship have profoundly influenced both the field and us as his students. Congratulations, Prof. Beratan, on this well-deserved accolade (photo credit to!

David receiving the award!


We are proud to announce that Kiriko has been granted the prestigious Katherine Goodman Stern Fellowship, which will support her innovative research for the next year (Apr. 18, 2024)!

Kiriko had the distinguished honor of meeting with the Prime Minister of Japan! See the news reports 1 and 2 (Apr. 12, 2024).

Kiriko with the Prime Minister of Japan!

Kiriko Terai with the Prime Minister of Japan!


Big congratulations to Andrew on receiving the NSF Graduate Fellowship! This esteemed fellowship will support his ongoing research endeavors and academic development (Apr. 8, 2024)!

Andrew Smith!

Andrew Smith!


Record Achievement: Four Students Passed Preliminary Exams – This spring, we achieved a new milestone with four of our students advancing from their preliminary exams! Congrats to Andrew, Hassan, Nathan, and Xiao (Apr. 2024)!

Explore stunning photos from our viewing of the recent solar eclipse on our website. The event offered a breathtaking experience that brought our team together in awe. Special thanks to Xiao for these incredible photographs (Apr. 8, 2024)!


Major Upgrade to Our Computer Cluster – We are thrilled to announce a significant upgrade to our computer cluster, with the addition of over 1000 CPUs ! Thank you, Tomasz! (Apr. 1 2024)!


The latest photo from our recent group lunch. It’s a wonderful opportunity to see our team in a more relaxed setting, sharing food and laughter (Feb.22 2023)

Group lunch at Bullock’s Barbecue!


Mr. Hassan Alkhunaizi represented our group at the Chemistry Research Symposium yesterday, presenting his research on Dexter energy transfer. See the photo below! Thanks Nathan for the photo!

Hassan Alkhunaizi standing by his poster!

Hassan Alkhunaizi standing by his poster!

Niven Singh and Kiriko Terai attended the 11th International Conference on Biological Physics. During the event, Niven was recognized with the Best Poster Award! Congratulations!

Congratulations to Mr. Hanggai Nuomin for receiving a Marcus Hobbs Fellowship from the Department of Chemistry at Duke for fall, 2022.

Congratulations to group alumnus Dr. Sutirtha Chowdhury who began as a member of the technical staff at Intel Corporation in fall 2022.

Congratulations to group alumnus Dr. Nicholas Polizzi who began as an Assistant Professor of Biological Chemistry and Molecular Pharmacology at Harvard Medical School and Dana-Farber Cancer Institute in the summer of 2022.

Congratulations to group alumnus Dr. Jonathon Yuly who began as a Lewis-Siglar Fellow  at Princeton University in Fall 2022.

Congratulations to Mr. Hanggai Nuomin for receiving a Duke Nanosciences Program Fellowship for fall, 2022.

Congratulations to Ms. Kiriko Terai for receiving a Duke Nanosciences Program Fellowship for spring, 2022.

Congratulations to group alumnus Dr. Jesús Valdiviezo who began a Computing Innovation Fellowship at University of California, Berkeley in Fall 2021.

Congratulations to group alumnus Dr. Shuming Bai who began as an Assistant Professor in the Institute of Chemistry at the Chinese Academy of Sciences in summer 2021.

Congratulations to Mr. Jesús Valdiviezo, who received a Bass teaching fellowship to assist with teaching of quantum dynamics in Fall 2020 and a Kathleen Zielik Fellowship from Chemistry for spring 2021.

Congratulations to Mr. Jonathon Yuly, who received a Graduate Program in Nanosciences Fellowship for Spring 2021 and a Charles Townes/Perkins-Elmer Fellowship from the Department of Physics at Duke for the Fall 2019 semester.

After 20 years of in person joint Thanksgiving parties with the Yang group, we had to resort to a Zoom-based get together this year, ending with a little live music!

Congratulation to Professor Agostino Migliore, who is moving from his Research Assistant Professor position in Chemistry at Duke to an appointment beginning this fall 2020 at the University of Padova, Italy, following several extremely productive years at Duke!

Thanks to Mr. Jesús Valdiviezo and Mr. Jonathon Yuly for organizing a Spring 2020 course on Computational Chemistry.  This hand-on course was warmly received by a large group of graduate students from across the department and represented a major enhancement in our graduate offerings.

Congratulations to our newest Ph.D., Dr. Darius Teo, who was among the first Duke graduate students to perform a thesis defense over Zoom this spring!  Following a brief but productive post-doctoral appointment at Duke, Darius moved to a CIHR post-doctoral fellowship at the University of Calgary, Canada in July 2020.

Congratulations to Mr. John McNeil who graduated with distinction in Chemistry at Duke in 2020, following research in our group on quantum dynamics.

Congratulation to one of our new graduate student, Ms. Kiriko Terai, for receiving a JASSO Fellowship from Japan to support her studies at Duke.

Congratulations to Ms. Xi Li, a visiting Duke undergraduate who worked with us in 2018, on her admission to graduate school.  She will begin her graduate studies in Chemistry at UCLA.

Congratulations to group undergrad alum, Ms. Elizabeth Smithwick on her upcoming Duke graduation (spring, 2019), and best wishes for her future graduate studies at the University of Minnesota!

Congratulations to group undergrad alum, Mr. Benjamin Rousseau, who landed an NSF pre-doctoral fellowship (spring, 2019) in support of his ongoing Ph.D. studies at Yale University!

Congratulations to Dr. Ye Jin who successfully defended his Ph.D. thesis on May 3, 2019!  Ye will begin a job with a major financial firm this summer.

Congratulations to Mr. Darius Teo on his Blue Waters Research Fellowship!

Congratulations to Dr. Ellie Zheng who successfully defended her Ph.D thesis on March 15, 2019!  Ellie will begin a teaching post-doctoral appointment at Duke-Kunshan this summer.

Congratulations to Dr. Zheng Ma who successfully defended his Ph.D thesis on January 31,  2018!  Zheng is now working in a high-tech job in the New York region.

Congratulations to Dr. Ruibin Liu who successfully defended his Ph.D thesis on April 2, 2018!  Ruibin is now a post-doctoral associate at University of Maryland – Baltimore County.

Congratulations to Dr. Chaoren Liu who successfully defended his Ph.D. thesis on March 3, 2017!  Chaoren will take on a high-tech job in the Big Apple this spring.

Congratulations to Dr. Yuqi (Gary) Zhang on his successful Ph.D. defense!  Gary will be moving to a post-doctoral positon at The Scripps Research Institute this winter.

Thanks to Dr. Tomasz Janowski for implementing a major expansion of our computer cluster, fall 2016!

Congratulations to Nick Polizzi, our summer 2016 Ph.D. graduate who has just begun a post-doc at UCSF!

Congratulations to our newest Ph.D. graduates, Drs. Chetan Rupakheti and Jiaxing Lin!  Both successfully defended their theses in November.  In January, Chetan will head to a post-doctoral position and Jiaxing will take up a staff position in Duke’s Cancer Institute.

A description of our quantum dynamics Computable Document Format (CDF) notebooks for teaching key principles of quantum dynamics “with the dynamics” just appeared in J. Chem. Ed.:  N.F. Polizzi and D.N. Beratan, “Open-access, interactive exploration for teaching and learning quantum dynamics,” J. Chem. Ed., ASAP (2015), DOI: 10.1021/acs.jchemed.5b00662

Progress on our strategy to develop property-biased diverse molecular libraries is described in the new publication:  C. Rupakheti, A.M. Virshup, W. Yang, D.N. Beratan,  “A Strategy to Discover Diverse Optimal Molecules in the Small Molecule Universe,” J. Chem. Inf. Model., 55, 529-537 (2015).

Progress on the charge transfer of branched DNA structures is described in our recent publication:  Y. Zhang, R. Young, A. Thazhathveetil, A.  Singh, C. Liu, Y, Berlin, F. Grozema, F.D.  Lewis, M.A. Ratner, N. Renaud, K. Siriwong, A. Voityuk, M.R. Wasielewski, D.N. Beratan, “Conformationally Gated Charge Transfer in DNA Three-Way Junctions,” J. Chem. Phys. Lett., 6, 2434-2438 (2015).

A collaborative commentary article from our group and the Therien group just appeared in PNAS.  It analyzes a new idea for deactivating potentially damaging oxidizing species in proteins:  N.F. Polizzi, A. Migliore, M.J. Therien, and D.N. Beratan, “Defusing redox bombs?” Proc. Natl. Acad. Sci., 112, 10821-10822 (2015).

Thousands of people were killed by a massive 7.8 magnitude earthquake that hit Nepal on April 25. There is widespread devastation across Nepal, and people are awaiting much needed basic aid.  The news articles below list local and international organizations that are soliciting donations for relief efforts: and

Our description of molecular sensing strategies based on quantum dynamics just appeared:  PNAS 112, E2419-E2428 (2015).

Our 2015 review on charge transfer in dynamical biosystems appeared online in Accounts of Chemical Research and was designated an ACS “Editors’ Choice.”  It is available for free download:  Acc. Chem. Res., 48, 474-481 (2015).

Congratulations to Aaron Virshup who is taking a position at Autodesk Research on Monday October 13!  We will miss you Aaron!

Welcome Tyler Pasquinelli!!  Melissa (former post-doc and now faculty member at NC State) and Sean greeted their new son in late August.  Congratulations!!  (Durhamites:  Can you guess why he’s named Tyler?)

First Annual In Silico Drug Discovery Conference will be held at the NC Biotech Center in Durham – December 3-4, 2014 – co-organized by former post-doc Shahar Keinan.

Our “Flickering Resonance” paper in PNAS was named an “Editors’ Choice” in Science magazine on August 1, 2014.   Please see:

Congratulations to Lianjun (Ellie) Zheng on her receiving a Graduate Program in Nanosciences Fellowship for the Fall 2014 semester!!  Way to go Ellie!

We are releasing our Computable Document Format interactive textbook “Quantum Dynamics … with the Dynamics!”   Please see: for the download.  Additional chapters will be posted in the coming months.

Dr. Rocky Goldsmith (one of our early Duke PhDs) will be heading up to Canada after 8 years at the US-EPA in Research Triangle, NC.  Rocky has accepted a position as an Application Scientist at Chemical Computing Group in Montreal (the creators of MOE, among other things).  Best wishes Rocky!

​Congratulations to Prof. Michael Galperin, former post-doc in the group, who was promoted to the rank of Associate Professor at the University of California, San Diego!

Chaoren Liu and Gary Zheng have received 2014-15 J.F. Bonk and C. Bradsher Fellowships from the Department of Chemistry.  Congratulations Chaoren and Gary!!

Dr. Agostino Migliore was appointed Assistant Research Professor of Chemistry at Duke.  Congratulations Agostino!!

Congratulations to Prof. Dequan Xiao, former graduate student in the group, who began his independent career at the University of New Haven in Fall 2013.

​Our new “flckering resonance” theory for biological electron transfer has just appeared online in PNAS