Program

Program Summary

Meeting Venue : Carolina Inn

Program with Presentation Titles

We will have two screens in the room. In addition to the laser pointer, "SPOTLIGHT"  digital pointer (by logitech) will be available.  If you plan to use the digital pointer, please download the logitech app at logitech.com/presentation.  

June 17th (Monday) 

7:30 - 8:30 AM  : Breakfast

8:30 - 8:40 AM : Welcome Remark by  ACTC 2024 Chair,   David Beratan (Duke)

--- History and Philosophy of Theoretical Chemistry ---

8:40 - 8:45 AM  : Introduction by Jack Simons (Utah)

8:45 - 9:15 AM  : Ana Simoes (Lisbon)

“Inroads in the History of Quantum Chemistry. A convoluted journey into computation”

9:15 - 9:45 AM : Roald Hoffmann (Cornell)

“Simulation vs. Understanding: A Tension, and Not Only in Our Profession”

9:45 - 10:15 AM : Weitao Yang (Duke/JCP)

““Electronic Structure Theory, DFT and Contributions from North Carolina”

10:15 - 10:45 AM : Rudy Marcus (Caltech)  

    “OK Rice the Mentor and the Evolution of Theoretical Chemistry then to Theoretical Chemistry Now”

10:45 - 11:00 AM : Coffee Break 

--- Catalysis and Energy 1 ---

Chair : Elena Jakubikova (NCSU)

11:00 - 11:30 AM  : Mu-Hyun Baik (KAIST)

         “The Electro-Inductive Effect: Controlling Chemical Reactivity by Pushing Fractional Charge Densities”

11:30 - 12:00 PM  : Anastassia Alexandrova (UCLA)

“Interfacial Fluxionality and Kinetic Control in Electrocatalysis”

12:00 - 1:30 PM : Lunch

--- Excited-State/Nonadiabatic Chemistry ---

Chair : Weitao Yang (Duke)

1:30 - 2:00 PM  : Todd Martinez (Stanford)

“Excited State Dynamics and Ultrafast Diffraction From First Principles”

2:00 - 2:30 PM  : Pengfei (Frank) Huo (Rochester)

“Quantum Dynamics of Light-Matter Interactions”

2:30 - 3:00 PM  : Joel Yuen-Zhou (UCSD)

“Molecular Polaritons as Quantum Impurity Models”

3:00 - 3:15 PM : Coffee Break 

--- Frontiers in Quantum Chemistry 1  ---

Chair : Shubin Liu (UNC Chapel Hill)

3:15 - 3:45 PM  : John Perdew (Tulane)

“Unconventional Error Cancellation Explains the Success of Hartree-Fock Density Functional Theory for Barrier Heights"

3:45 - 4:15 PM  : Erin Johnson (Dalhousie)

   “Crystal-Structure Prediction using Dispersion-Corrected DFT”

4:15 - 4:45 PM : Don Truhlar (Minnesota)

“New Methods for Photochemistry”

--- 5:00 - 7:30 PM  Poster Session 1 ---

Posters # M1-M100

June 18th (Tuesday) 

7:30 - 8:30 AM  : Breakfast

--- Frontier Experimental Challenges Facing Theory  ---

8:40 - 8:45 AM  : Introduction by Sharon Hammes-Schiffer (Princeton)

8:45 - 9:15 AM  : David Waldeck (Pittsburgh) 

“Chiral-Induced Spin Selectivity”

9:15 - 9:45 AM : Amanda Hargrove (Duke/Toronto)

“Strategies and Challenges in Targeting RNA with Small Molecules”

9:45 - 10:15 AM : Lin Chen (Northwestern/Argonne National Laboratory)

        “Deciphering Real-time Structural Dynamics by Experimental Methods and Challenges to Computations”

10:15 - 10:45 AM : David Jonas (CU Boulder)

“Decoherence and Vibrational-Electronic Resonance in Photosynthesis”

10:45 - 11:00 AM : Coffee Break 

--- Catalysis and Energy 2 ---

Chair : Milena Jovanovic (NCSU)

11:00 - 11:30 AM  : Victor Batista (Yale)

“Simulating Chemistry on Bosonic Quantum Devices”

11:00 - 11:30 AM  : Adrienn Ruzsinszky (Tulane)

“Emergent Quantum Phenomena with Time Dependent Density Functional Theory”

12:00 - 1:30 PM : Lunch

--- Quantum and Classical Dynamics ---

Chair : Elisa Pieri (UNC Chapel Hill)

1:30 - 2:00 PM  : Roberto Car (Princeton)

“Bottom-up Multi-scale Modeling with Machine Learning”

2:00 - 2:30 PM  : Nandini Ananth (Cornell)

“Bridging Quantum and Classical Dynamics: Semiclassical Theory and its Applications”

2:30 - 3:00 PM  : Jianshu Cao (MIT)

“Transfer Tensor Method and its Applications to Relaxation, Transport, and Polariton Dynamics”

3:00 - 3:15 PM : Coffee Break 

--- Frontiers in Quantum Chemistry 2  ---

Chair : Volker Blum (Duke)

3:15 - 3:45 PM  : Xiaosong Li (Univ. Washington)

“Relativistic Effects in Chemistry”

3:45 - 4:15 PM  : Garnet Chan (Caltech)

“Revisiting the Pictures of Quantum Chemistry”

4:15 - 4:45 PM : So Hirata (UIUC)

“Failures of Feynman Propagators”

--- 5:00 - 7:30 PM  Poster Session 2 ---

Posters # T1-T100

June 19th (Wednesday)

7:30 - 8:30 AM  : Breakfast

--- Journals, Funding Agencies, and Infrastructure for Theoretical Chemistry ---

8:40 - 8:45 AM  : Introduction by Jim Skinner (Wisc)

8:45 - 9:15 AM  : Joan-Emma Shea (UCSB/JPC)

"JPC A/B/C: Embracing New Directions in Theoretical Chemistry"

9:15 - 9:45 AM : Richard Dawes (NSF - CTMC)

“Funding Opportunities at NSF for Theoretical Chemists”

9:45 - 10:15 AM : Daniel Crawford (Virginia Tech/MolSSI)

“Reduced-Scaling Coupled Cluster Theory in the Frequency and Time Domains”

10:15 - 10:45 AM : Qiang Cui (Boston/JCTC)

“Recent Developments in the Journal JCTC”

10:45 - 11:00 AM : Coffee Break 

--- Biophysics 1 ---

Chair : Zhiyue Lu (UNC Chapel Hill)

11:00 - 11:30 AM  : Xuhui Huang (Wisc)

“Non-Markovian Dynamic Models for Studying Protein Conformational Changes“

11:00 - 11:30 AM  : Ken Dill (Stony Brook)

“Biophysical Origins of Life: a new look at an old problem”

12:00 - 1:30 PM : Lunch

--- Complex Assemblies ---

Chair : Patrick Charbonneau (Duke)

1:30 - 2:00 PM  : Valeria Molinero (Utah)

“Towards Understanding the Mechanisms of Synthesis of Zeolites”

2:00 - 2:30 PM  : Baron Peters (UIUC)

        “Multiscale Models for Polymer Upcycling: From elementary steps to new catalysts and process designs”

2:30 - 3:00 PM  : Aurora Clark (Utah/Pacific Northwest National Laboratory)

“Hierarchical Organization and Dynamics in Water In Salt Electrolytes”

3:00 - 3:15 PM : Coffee Break 

--- Rising Talents  ---

Chair : Todd Martinez (Stanford) 

3:15 - 3:35 PM  : Aurora Pribram-Jones (UC Merced)

“Thermal Density Functional Theory with a Strictly Correlated Electron Reference”

3:35 - 3:55 PM  : Zhenfei Liu (Wayne State)

“Capturing Many-body Effects at an Interface: Substrate screening and dielectric embedding”

3:55 - 4:15 PM :  Grant Rotskoff (Stanford)

“From Coarse-grained Models to Atomistic Conformational Ensembles”

4:15 - 4:35 PM : Zhiyue Lu (UNC Chapel Hill)

“Geometry and Non-equilibrium Thermodynamic Processes”

4:35 - 4:55 PM : Andrés Montoya-Castilo (CU Boulder)

   "Predicting Condensed Phase Optical Spectra beyond the Condon Limit with Atomistic Simulations" 

5:00 - 7:00 PM  Free - Explore UNC Campus, etc

7:00 - 9:30 PM  Conference Dinner

June 20th (Thursday) 

7:30 - 8:30 AM  : Breakfast

--- Frontiers of Computing ---

8:40 - 8:45 AM  : Introduction by Rick Heller (Harvard)

8:45 - 9:15 AM  : Alan Aspuru-Guzik (Toronto)

“The Future of Chemistry is Self-driving”

9:15 - 9:45 AM : Prineha Narang (UCLA)

        “Quantum Matter through the lenses of Quantum Information”

9:45 - 10:15 AM : Sobre Kais (Purdue)

“Simulation of Chemical Reactions on a Quantum Computer”

10:15 - 10:45 AM : Olaf Wiest (Notre Dame)

“Adventures in Data Chemistry”

10:45 - 11:00 AM : Coffee Break 

--- Biophysics 2  ---

Chair : Daphne Klotsa (UNC Chapel Hill)

11:00 - 11:30 AM  : Lynn Kamerlin (Georgia Tech)

“Conformational Dynamics and the Emergence of New Enzymes”

11:30 - 12:00 PM  : José Onuchic (Rice)

         “The Three-dimensional Architecture of the Human Genome: understanding the physical mechanisms controlling gene expression”

--- Pariser Poster Award Talks  ---

Chair : David Beratan (Duke)

12:00 - 12:15 PM  :  Faculty category Winner  -   Konstantinos Vogiatzis (UT Knoxville) 

  “Exploration of the Two-electron Correlation Space with Data-driven Quantum Chemistry”

12:15 - 12:30 PM  :  Early-Career Category Winner - Jiachen Li (Yale)

  “Capturing long-range electron correlation in Green's function embedding using an interacting-bath formalism in periodic systems”

Concluding Remark by David Beratan (Duke)

Code of Conduct

ACTC places its emphasis on the community development for the field of theoretical chemistry, and thus it is particularly important that all members of our community feel welcomed. ACTC's policy is that all participants will conduct themselves in a respectful manner that is welcoming to all participants and free from any form of discrimination, harassment, or retaliation. 

Participants will treat each other with respect and consideration to create a collegial, inclusive, and professional environment. Creating a supportive environment to enable scientific discourse at ACTC meetings is the responsibility of all participants. 

Participants will avoid any inappropriate actions or statements based on individual characteristics such as age, race, ethnicity, sexual orientation, gender identity, gender expression, marital status, nationality, political affiliation, ability status, educational background, or any other characteristic protected by law.  Disruptive or harassing behavior of any kind will not be tolerated. Harassment includes but is not limited to inappropriate or intimidating behavior and language, unwelcome jokes or comments, unwanted touching or attention, offensive images, and stalking.

Violations of this code of conduct policy may result in sanctions ranging from verbal warning, to ejection from the meeting without refund, or to notifying appropriate authorities. Retaliation for complaints of inappropriate conduct will not be tolerated. If a participant observes inappropriate comments or actions and personal intervention seems appropriate and safe, they should be considerate of all parties before intervening.