Team News

What are we all up to?

2024

January 25: Predicting nonlinear spectroscopy in complex chemical (many-body) systems is hard -- and incredibly expensive. We develop a highly efficient discrete-time generalized quantum master equation to predict nonlinear spectra cheaply and accurately. The computational savings depend on the chemical problem and can be of multiple orders of magnitude! Our work also shows a new Gaussian-like decomposition of multi-time correlation functions and offers a protocol to calculate its corrections. This work can be applied to a wide variety of problems: quantum information, charge and energy transfer in the condensed phase, & glassy dynamics! Our work was chosen as an Editor's Pick at J. Chem. Phys.! Congratulations, Tom!

2023

December 28: How do we predict spectra when molecules' dancing & bumping into each other in solution makes them blink? In other words: when nuclear motion dynamically modulates the brightness of optical transitions. Predicting electronic spectra when this happens has been a long-standing challenge. We developed a new Gaussian theory that enables researchers to predict the optical spectra of solvated chromophores while incorporating dynamical, disorder, & thermal effects, realistic atomic interactions, & brightness fluctuations induced by molecular motions. What is more, our theory is fully compatible with molecular dynamics and electronic structure simulations! Read all about it in the Journal of Chemical Physics! Congratulations, Zach! Great collaboration with the Zuehlsdorff group at Oregon State University!

December 15: AMC goup celebrates the end of the semester. Happy holidays!!!

December 11: Nanako's concert as part of the Grand Canonical Ensemble!

November 30: AMC group celebrates and welcomes Bert Cham and Matthew Laskowski -- the new official members of our group! Woo-hoo!!!

Poor Tom was sick and so he missed out on the delicious empanadas that we had at Rincon Argentino. We missed him terribly.

August 24: AMC group celebrates the end of summer and welcomes Bert Cham and Matthew Laskowski, incoming graduate students who are rotating in the group during the Fall semester!

August 22: How can one determine band alignment as a function of applied potential in photoelectrochemical cells containing monolayer transition metal dichalcogenide (ML-TMDs) electrodes when the assumptions underlying all available methods to do this fail? With our awesome collaborators in the Krummel & Sambur groups at CSU, we leverage a quantitative decomposition of exciton and Fermi polaron optical signals -- enabled by our earlier work exploiting the MND model of Fermi polaron formation to disentangle the spectroscopy of  ML-TMDs -- to track band alignment. You can find the paper in Energy & Environmental Science! Congratulations, Tom

July 27: AMC group had a blast at Elitch Gardens! And maybe some of those roller coasters were a little too much for Andres, who was a little woozy and shaky by the end! 😂

June 22: Anthony is awarded a 2023-24 NIH Molecular Biophysics Training Scholarship from the CU Boulder Biophysics Program for his work developing theoretical tools to predict the conformational dynamics of large and complex biomolecules over biologically relevant timescales. Congratulations, Anthony!

June 13: Ever wondered why exciton peaks shift and broaden in 2D transition metal dichalcogenides as a function of applied voltage, fluence, or delay time in time-resolved experiments? In an awesome collaboration with the Krummel & Sambur groups at CSU, we develop a simple-to-use algorithm based on a physically transparent model of trion/Fermi polaron formation to disentangle the complex and overlapping spectra of these materials. We isolate trion and exciton contributions and offer a simple physical explanation for these varied observations in a large family of materials and experiments! You can find the paper in Nano Letters! Congratulations, Tom

May 22: Tony Hampton receives the Toji award to do research over the summer in the group. Tony will be focusing on benchmarking and developing methods to predict the optical spectra of gas phase molecules in vacuum employing photon-based quantum computers. Congratulations, Tony! 

May 22: Matthew Laskowski (incoming graduate student) receives the Toji award to pursue research over the summer in the group. Matthew's research focuses on developing scalable theoretical and simulation tools to predict transport in transition metal oxides and organic semiconductors.  Congratulations, Matt!

May 5: The Chemistry department recognizes Srijan (left) & Anthony (right) with the Graduate Teaching Excellence Award for their great work as Teaching Assistants in Physical Chemistry and Theoretical & Computational Chemistry. Congratulations, Srijan & Anthony! 

May 5: Zach is awarded a GAANN summer fellowship for his work developing theoretical and simulation techniques to predict and analyze the optoelectronic properties and spectral responses of chromophores in the condensed phase, and especially porphyrin-based systems for renewable energy applications. Congratulations, Zach!

April 27: Can memory unlock biochemical mechanisms? We offer a perspective on how dynamical methods that incorporate memory stand to transform the way that researchers investigate the slow conformational changes that encode biomolecular function and mechanisms. We provide a pedagogical introduction to generalized master equations (GMEs), consider how memory underlies many promising approaches to biomolecular dynamics, and explore the promises of our recent noise-resilient GME that offers orders of magnitude improvements over state-of-the-art techniques! Congratulations, Anthony! Great collaboration with the Huang group! The paper is now out in JACS!

April 3: Can you extract hot excitons from 2D materials in a photoelectrochemical cell? And unambiguously demonstrate it? Read all about it -- now out in PNAS! We combine calculations of electron and exciton distributions in MoS2 with innovative contact design, time-resolved spectra, and electrochemical measurements to suggest a simple mechanistic picture of hot carrier extraction in these materials. This opens up exciting prospects for energy conversion and photoelectrocatalysis! Congratulations, Tom! Dream team with the Krummel and  Sambur groups!

March 15: Want to do protein folding in an easy, reliable, and noise-resilient way? Read about all it -- the paper is now out in PNAS! We introduce and show how we can use our noise-averaged discrete-time GME to capture the long-timescale dynamics of the FiP35 WW domain and the human argonaute complex -- and get cost savings of up to 1000 in comparison with state-of-the-art Markov State Models. And did you see those folding times? Accurate to within 8% even when you use only 10% of the total data! Now, on to more complex protein systems! Congratulations, Anthony & Tom! Great collaboration with the Huang group and Tom Markland!

January 4: Our first paper from the group was accepted over the holiday break and selected as an Editor's Pick to be highlighted on the JCP website! Congratulations, Tom! You can find the article here

2022

AMC Group's Fall celebration!

After Nanako beat everyone at pool and Srijan beat Tom at ping-pong, we all enjoyed some good food, music, and even better company! Not to mention the baked brie, which disappeared in no time.

And, of course, here is Mateo celebrating Halloween a little late in his lobster costume!

October 1: Second paper from the group to appear on arXiv! Controlling decoherence in quantum technology is hard. Really hard. To develop and apply decoherence mitigation schemes, you need to learn details about a qubit's environment. Here, we show how to do it much more easily and cheaply than previously thought possible (i.e., without a long string of technologically challenging and often imperfect laser pulses) -- and with greater accuracy! Read about it here. Awesome collaboration with Shuo Sun! Congratulations, Arian and Nanako!

September 28: First paper from the group to appear on arXiv! Ever wondered about how to obtain a highly compact and complete description of non-Markovian dynamics? Read about it here. We show how to combine our framework with any dynamical method, explain how and when this framework works, suggest what to do when it doesn't, and even introduce a discrete-time version that is compatible with low-resolution data. This work has wide-ranging applications from quantum information, to charge and energy transfer in the condensed phase, glassy dynamics, protein folding, and even cosmic expansions! Congratulations, Tom!

August 5: Jack, our high school intern in the AMC group, completes research on quantum master equations & his work with Anthony as his graduate mentor. Jack is headed off to great things as an undergraduate at Cornell University. Good luck, Jack! 

August 23: Srijan receives the Graduate Assistance in Areas of National Need (GAANN) fellowship award for his work in the group developing quantum dynamics methods to predict and tune the optoelectronic properties of sustainable polymers. Congratulations, Srijan

August 17: The Chemistry department recognizes Zach (left) & Anthony (right) with the Graduate Teaching Excellence Award for their great work as Teaching Assistants in Physical and General Chemistry. Congratulations, Anthony & Zach! 

August 9: Srijan's Master's degree work on a periodically driven quantum thermal transistor gets highlighted in the APS Physics Magazine. Congratulations, Srijan!