Upcoming Events
February 5, 2024

CCTCh Group Meeting

Jonathan Harris – (Roux Group)

2:00 PM | SCL 240A and Zoom

“How membrane permeation of small ionizable molecules is affected by protonation kinetics”
March 4, 2024

CCTCh Group Meeting

TBD – (Vaikuntanathan Group)

2:00 PM | ERC 161 and Zoom


Past Events
January 8, 2024

CCTCh Group Meeting

Benchen Huang – (Galli Group)

2:00 PM | ERC 161 and Zoom

Efficient quantum Monte Carlo algorithm on quantum computers enabled by Matchgate shadows”

December 4, 2023

CCTCh  Group Meeting

Daniel King – (Gagliardi Group)

2:00 PM | ERC 161 & Zoom

Grounding Multireference Quantum Chemistry in a Good Basis: Applications and Methods of Active Space Selection”

October 2, 2023

CCTCh Group Meeting

John Strahan – (Dinner Group)

2:00 PM | ERC 161 and Zoom  

“A Comprehensive Suite of Short-Trajectory Based Enhanced Sampling and Analysis Methods for Long-Timescale Stochastic Dynamics.” 

September 11, 2023

CCTCh Group Meeting

Anna Schouten –  (Mazzioti Group)
1:00 PM | Searle 240A and Zoom

Exciton-condensate-like Amplification of Energy Transport in Light-harvesting”


July 25, 2023

CCTCh & Mazzioti Group Joint Seminar

2:00 PM | GCIS W301

Dr. Carlos L. Benavides-Riveros
“Quantum Parallelizing Quantum Eingensolvers for Excited States” 

Dr. Benavides-Riveros is currently working at the University of Trento in Italy on method development projects for calculating excited-state properties of molecules and solids on quantum devices. His research spans a wide range of topics, from excited-state quantum chemistry and superconductivity to quantum computing and machine learning.


July 10, 2023

CCTCh Group Meeting

2:00 PM | Searle 240A and Zoom

Bohak Yoon –  (Voth Group)
“Mechanistic Insights into CO2 Capture by Amino Acid Ionic Liquids through Multiscale Simulations.”



March 6, 2023

CCTCh Seminar

4:00 PM | ERC 161 and Zoom

Professor William James Glover, New York University Shanghai
“Pushing (QM/MM) boundaries: simulations of solvent-supported electronic states”

Three pillars of theoretical chemistry are quantum mechanics (governing the physics of light particles, especially electrons), statistical mechanics (providing the connections between microscopic interactions and macroscopic observables), and chemical dynamics (describing the motions of atoms on potential energy surfaces). As theoretical tools have developed, simultaneously with exponential increases in computational power, the boundaries between these three fields have blurred. In this talk, I will use the example of the hydrated electron, a solvent-supported excess electron embedded in liquid water, to showcase how these developments now allow for the simulation of the real-time dynamics of thousands of atoms with a large active region treated quantum mechanically. Recent experiments on the dynamical response of this system to the absorption of light have shown that previous theories give predictions that overestimate the dynamical timescale by an order of magnitude. Our simulations close the gap between theory and experiment and provide new physical insight into the dynamics of the hydrated electron.





February 6, 2023

CCTCh Seminar

2:00 PM | ERC 161 and Zoom

Professor Anatole von Lilienfeld, University of Toronto
“Go EAST, young scientist – First principles view on chemical compound space”

Many of the most relevant observables of matter depend explicitly on atomistic and electronic structure, rendering a first principles approach to chemistry and materials mandatory. Unfortunately, due to the combinatorial nature of chemical compound space, the set of all conceivably possible materials and molecules, gaining a holistic and rigorous understanding through exhaustive quantum and statistical mechanics based sampling is prohibitive — even when using high-performance computers. Accounting for explicit and implicit dependencies and correlations, however, will not only deepen our fundamental understanding of chemical compound space but also benefit the efficiency of computational as well as experimental exploration campaigns. I will discuss recently gained insights into such relationships thanks to alchemical perturbation density functional theory and supervised machine learning. Numerical results indicate promising performance in terms of efficiency, accuracy, scalability, and transferability (EAST).




January 9, 2023

CCTCh Group Meeting

2:00 PM | Zoom

Flo Szczepaniak –  (Roux Group)
“Towards all-atoms sampling of membrane configurations using non-equilibrium molecular dynamics”



December 5, 2022

CCTCh Group Meeting

2:00 PM | Zoom

Yu Jin –  (Galli Group)
“Vibrationally resolved optical excitations of the nitrogen-vacancy center in diamond”




November 7, 2022

CCTCh Group Meeting

2:00 PM | Zoom

Abhishek Mitra –  (Gagliardi Group)
“Local Excitations in Point Defects and Surface Binding using a Periodic Density Matrix Embedding Framework”


October 17, 2022

CCTCh Group Meeting

2:00 PM | Zoom

Cal Floyd –  (Dinner and Vaikuntanathan Groups)

“Signatures of odd dynamics in viscoelastic systems: from spatiotemporal pattern formation to odd rheology”


September 19, 2022

CCTCh Group Meeting

2:00 PM | Zoom

Leeann Sager-Smith –  (Mazziotti Group)

“Entangled phase of simultaneous fermion and exciton condensations realized”



June 17, 2022

CCTCh Seminar

11:00 AM | GCIS W301/W303

Professor Biman Bagchi, Solid State and Structural Chemistry Unit of the Indian Institute of Science

“Diffusion-Entropy Scaling through a Multidimensional Rate Theory”

Professor Biman Bagchi is currently serving as the India National Science Chair (DST-SERB) and holds a Honorary Professorship at the Solid State and Structural Chemistry Unit (SSCU), Indian Institute of Science (IISc), Bangalore. He received his PhD from Brown University, RI and carried out postdoctoral work at the University of Chicago and University of Maryland, before returning to India in 1984 to join the Indian Institute of Science. He is a Fellow of all the three National Science Academies of India, an elected Fellow of the third world academy of sciences (TWAS) and Elected Foreign Member of the American Academy of Arts and Sciences (2020) [AAA&S] He is the recipient of the 2021 Joel Henry Hildebrand Award from the American Chemical Society in Theoretical and Experimental Chemistry of Liquids, Humboldt Science Research Award of Alexander von Humboldt Foundation (2019). He has also received a fair number of Awards in India. And J. Physical Chemistry brought out a Festschrift special issue J. Phys. Chem. B, 2015, Vol.: 119, in his honour. Bagchi has authored three books on different aspects of statistical mechanics and currently writing a 4th book on nonequilibrium statistical mechanics. He has also published two non-technical books available at Amazon Kindle.

Relationship between entropy and relaxation has been a subject of inquiry since the time of Boltzmann who introduced his famous H-Theorem and remarked on its relation with entropy. This relationship has been further established through Adam-Gibbs relation and also Rosenfeld scaling hypothesis. We shall discuss a derivation of the diffusion-entropy scaling in a two-dimensional periodic lattice, using the multidimensional rate theory. We shall discuss a two-dimensional periodic system that displays interesting coherences in trajectories, leading to a non-monotonic friction dependence of diffusion. We discuss a simple random walk model that surprisingly could capture the non-monotonicity of diffusion (partly) and the behaviour at large friction (quantitatively). We shall also discuss, if time permits, a few biophysical problems that we are studying in our group.

June 6, 2022

CCTCh Group Meeting

2:00 PM | Zoom

Daniel Beckett (Voth Group)

“Multiscale Investigations of Microtubule Catastrophe”


May 2, 2022

CCTCh Seminar

2:00 PM | Zoom

Professor Shaama Sharada, University of Southern California

“The pursuit of free energies and free energy relationships”

Shaama Mallikarjun Sharada is the WiSE Gabilan Assistant Professor in the Mork Family Department of Chemical Engineering and Materials Science. Shaama completed her Bachelors and Masters degree in Chemical Engineering at the Indian Institute of  Technology, Bombay. After a brief stint in management consulting in Mumbai, she joined the PhD program at UC Berkeley, where she developed automated reaction path search methods and examined structure-activity relationships in zeolite catalysts using quantum chemistry. Her postdoctoral research at Stanford University involved the development of accurate benchmarking databases for surface chemistry, and density functional theory development using Bayesian learning approaches. She joined MFD in Fall 2017.

Shaama’s research focuses on developing catalysts and photocatalysts to meet energy-efficiency and sustainability goals. Her group utilizes quantum chemistry to find active, selective, and stable catalytic materials for efficient valorization of CH bonds and green conversion of anthropogenic carbon dioxide. Shaama is also keen on making quantum chemical predictions more reliable. She is developing algorithms inspired from signal processing to make otherwise prohibitive but accurate kinetics theories more tractable for routine studies.

April 4, 2022

CCTCh Group Meeting

2:00 PM | Zoom

Benchen Huang (Galli Group)

“Simulating the Electronic Structure of Spin Defects on Quantum Computers”


March 7, 2022

CCTCh Group Meeting

2:00 PM | Zoom

Agnish Behera (Vaikuntanathan Group)

“Enhancing associative memory recall in non-equilibrium materials through activity”

January 10, 2022

CCTCh Group Meeting

2:00 PM | Zoom

Adam Antoszewski (Dinner Group)

“Enhanced Sampling and Dynamical Analysis of Insulin Equilibria”


December 6, 2021

CCTCh Group Meeting

2:00 PM | Zoom

Scott Smart (Mazziotti Group)

“Exploring Quantum Simulation on Noisy Intermediate-Scale Quantum Devices”


November 1, 2021

CCTCh Group Meeting

2:00 PM | Zoom

Professor Stuart Rice, University of Chicago

“Why/How Pinning Molecules in a 2D System Shifts the Solid-to-Hexatic Phase Transition”

Stuart A. Rice is the Frank P. Hixon Distinguished Service Professor, Emeritus, in the Department of Chemistry and The James Franck Institute of The University of Chicago. During his tenure at the University of Chicago, Professor Rice has trained more than 100 Ph.D. students and postdoctoral researchers. He received a B.S. degree from Brooklyn College in 1952 and A.M. and Ph.D. degrees from Harvard University in, respectively, 1954 and 1955. He has carried out theoretical and experimental research in diverse areas of physical chemistry, amongst which are: transport theory for dense liquids, exciton-exciton interactions, exciton and charge carrier band structures of molecular crystals and liquids, structure of the liquid metal-vapor interface, radiationless transitions, non-statistical behavior in unimolecular reactions, random network model of water, quantum and classical deterministic chaos, active control of molecular dynamics, structure, phase transitions and diffusive motion in quasi-one and quasi-two-dimensional colloid assemblies, and several other subjects. He has coauthored four books: Polyelectrolyte Solutions with Mitsuru Nagasawa, The Statistical Mechanics of Simple Liquids, with Peter Gray, Optical Control of Molecular Dynamics, with Meishan Zhao, and Physical Chemistry, with R. Steven Berry and John Ross. He has received the National Medal of Science (1999) and the Wolf Prize in Chemistry (2011), the American Chemical Society Pure Chemistry, Baekland, Debye and Hildebrand Awards, as well as the Hirschfelder Prize in Theoretical Chemistry, and the Centennial Medal of Harvard University.

October 4, 2021

CCTCh Group Meeting

2:00 PM | Zoom

Alvin Yu, Postdoc (Voth Group)
“Multiscale Simulation of Viruses”

September 13, 2021

CCTCh Group Meeting

2:00 PM | Zoom

Paul Calio, Postdoc (Gagliardi Group)
“Incorporating MC-PDFT Gradients into ab initio molecular dynamics simulations”



August 2, 2021

CCTCh Group Meeting

2:00 PM | Zoom

Chatipat Lorpaiboon, Graduate Student (Dinner Group)
“Improving transition path theory with extended committors”

TBD (Roux Group)

July 12, 2021

CCTCh Group Meeting

2:00 PM | Zoom

Arpan Kundu, Postdoc & Tony Song, Undergraduate Researcher (Galli Group)
“Quantum vibronic effects on electronic properties of solid and molecular carbon”


June 7, 2021

CCTCh Group Meeting

2:00 PM | Zoom

Matthew Hermes, Staff Scientist (Gagliardi Group)
“The localized active space approach to strong electron correlation using quantum computers”

Jan-Niklas Boyn, Graduate Student (Mazziotti Group)
“Quantum-Classical Hybrid Algorithm for the Simulation of All-Electron Correlation”

May 3, 2021

CCTCh Group Meeting

2:00 PM | Zoom

Jaehyeok Jin, Graduate Student (Voth Group)
“New Perspectives on the Dynamics of Coarse-Grained Models”

Alexandra Lamtyugina, Graduate Student (Vaikuntanathan Group)
“Relating Energy Dissipation to Effective Interactions and Structure Formation in Cross-Linked Biopolymers”

Pratyush Tiwary
April 5, 2021

CCTCh Seminar

Professor Pratyush Tiwary, University of Maryland, College Park

“Can artificial intelligence help understand and predict molecular dynamics?”

2:00 PM | Zoom

The ability to rapidly learn from high-dimensional data to make reliable predictions about the future is crucial to life. This could be a fly avoiding predators, or the retina processing terabytes of data guiding complex human actions. Modern day artificial intelligence (AI) aims to mimic this fidelity and has been successful in many domains. It is tempting to ask if AI could also be used to understand and predict the dynamics of complex molecules with millions of atoms. In this talk I will show that certain flavors of AI can indeed help us understand generic molecular dynamics and also predict it even in situations with arbitrary long memories. However this requires close integration of AI with old and new ideas in statistical mechanics. I will talk about such methods developed by my group (1-3). I will demonstrate the methods on different problems, where we predict mechanisms at timescales much longer than milliseconds while keeping all-atom/femtosecond resolution. These include ligand dissociation from flexible protein/RNA and crystal nucleation with competing polymorphs. I will conclude by discussing some generic challenges and solutions regarding reliability, interpretability and extrapolative powers of AI when used in molecular simulations.


1. Wang, Y., Ribeiro, J.M.L. & Tiwary, P. Past–future information bottleneck for sampling molecular reaction coordinate simultaneously with thermodynamics and kinetics. Nat. Commun. 10, 3573 (2019).

2. Tsai, S.T, Kuo, E.J. & Tiwary, P.  Learning Molecular Dynamics with Simple Language Model built upon Long Short-Term Memory Neural Network. Nat. Commun. 11, 5115 (2020).

3. Wang, Y., Ribeiro, J.M.L. and Tiwary, P. Machine learning approaches for analyzing and enhancing molecular dynamics simulations. Curr. Op. Sruc. Bio., 61, 139 (2020).

David Limmer
March 1, 2021

CCTCh Seminar

Professor David Limmer, University of California, Berkeley

“Computing and decoding fluctuations in systems far from equilibrium”

3:00 PM | Zoom

In this talk, I will discuss some recent efforts to develop a set of theoretical and simulation tools to study many body systems driven away from equilibrium. This work leverages recent advancements in the study of large deviations and control theory, as well as the burgeoning area of stochastic thermodynamics. Generalizations of the fluctuation-dissipation theorem, and variational statements of stability for nonequilibrium systems, will be demonstrated. Specific questions concerning electrokinetic phenomena in ionic solutions confined to nanoscale dimensions and the self assembly of active and proliferating matter will be addressed.

Flyer_Symposium on Theoretical Chemistry
October to November 2020

Symposium on Theoretical Chemistry

PKU-UChicago Joint Lecture Series

Lecture 1 (October 19/20): Frontiers of Biomolecular Theory & Simulation
Speakers: Gregory Voth, University of Chicago & Yiqin Gao, Peking University
Moderator: Chen Li, Peking University

Lecture 2 (October 26/27): Quantum Simulations of Heterogeneous Materials on Classical and Near-term Quantum Computers & Ensemble-based Thermodynamics of the Fuzzy Binding between Intrinsically Disordered Proteins and Small Molecule Ligands: Principle and Application
Speakers: Giulia Galli, University of Chicago & Zhirong Liu, Peking University
Moderator: Chen Li, Peking University

Lecture 3 (November 2/3): Complex Reaction Mechanisms and Drug Design
Speakers: Aaron Dinner, University of Chicago & Luhua Lai, Peking University
Moderator: Chen Li, Peking University

Lecture 4 (November 9/10): When Quantum Computing Meets DFT
Speakers: David A. Mazziotti, University of Chicago & Chen Li, Peking University

Lecture 5 (November 16/17): Non-equilibrium Thermodynamic and Quantum Dynamics
Speakers: Suriyanarayanan Vaikuntanathan, University of Chicago & Jian Liu, Peking University
Moderator: Chen Li, Peking University

Lecture 6 (November 23/24): Strong Correlation and Band Structure
Speakers: Laura Gagliardi, University of Chicago & Hong Jiang, Peking University
Moderator: Chen Li, Peking University

John Weeks
December 10, 2019

2019 Rice-Berry Lecture of the CCTCh

Professor John D. Weeks, University of Maryland, College Park

“Solvation, Structure, and Simulations of Systems with Strong Coulomb Interactions: The Long and Short of It”

3:45 PM | GCIS W301/W303

John D. Weeks is a Distinguished University Professor in the Department of Chemistry and the Institute for Physical Science and Technology at the University of Maryland, College Park. He earned his bachelor’s degree from Harvard University (1965) and then completed his PhD at the University of Chicago working with Stuart Rice (1969). John then moved to the University of California, San Diego for a postdoctoral fellowship in the group of Kurt Shuler. There, along with another postdoc in the group, David Chandler, and Hans Andersen (then an assistant professor at Stanford), he put together an elegant, powerful, and definitive framework to understand the structure of strongly interacting uniform simple liquids. This framework—commonly referred to as WCA in honor of Weeks, Chandler, and Andersen—has been used for understanding the properties of many nonpolar molecular liquids. John then moved to AT&T Bell Labs and pioneered work on the statistical mechanics of interfaces. In particular, John and his co-workers developed a statistical mechanics framework to describe a new transition governing the roughness of crystal interface. They showed that this “roughening” transition falls in the same class as the KTHNY transition that governs topological defect formation in two-dimensional solids. In 1990, John moved to the University of Maryland, College Park where he has been ever since. His recent work focuses on the conceptual development of a general theory of nonuniform ionic and dipolar fluids, focusing on hydrophobic and ionic solvation properties in aqueous solutions. John’s work has been recognized by multiple awards and honors, including elections to the National Academy of Sciences and American Academy of Arts and Sciences, as well as the Joel Henry Hildebrand Award from the American Chemical Society.

Bruce Berne
May 6, 2019

Inaugural Rice-Berry Lecture of the CCTCh

Professor Bruce J. Berne, Columbia University