Program

FRIDAY, August 2

Nautilus Room

Registration (4pm-5:30pm) 

Reception/Dinner, Carter Group Reunion (5:30pm - 9:30pm)

Welcome Remarks –Paul Weakliem (UCSB); Chuck Witt (Harvard)

5:40 PM Walking Reception/dinner

Poster Session/Reception (7:00pm - 9:30pm; Triton Room (Next to Nautilus))

Melisa Alkan (Stanford): Superposition of atomic densities with point charges (SADpt): better initial guesses for QM calculations

Alex Chang (Stanford): Transition-point metadynamics: Accelerating reaction discovery through event deceleration

Fabio Colasuonno (University of New South Wales): Plastic waste hydrogenolysis on Ru(0001): unravelling the role of hydrogen on key mechanistic steps

Ethan Curtis (Stanford): Atomistic, nonadiabatic dynamics of the LH2 light-harvesting complex 

Martin Stoehr(Stanford):  Adaptive machine learning-assisted semiempirical quantum chemistry

Lixin Lu (Stanford): Improving CASSCF with a simple correction from DFT embedding

Anton Pozdeev (Vanderbilt University): Understanding electronic and geometric factors in bisamide-phenanthroline ligands for separation of rare earth elements

Haohong Song (Vanderbilt University): Predicting hydrogen adsorption energies on high-entropy oxides using machine learning 

Sohaib Umer (University of New South Wales): Hydrogen coverage on Ru-10-11 surface: Computational insights for plastic waste recycling via hydrogenolysis

Pablo Unzueta (Stanford):  Accelerating ab initio multiple spawning simulations using machine learning potentials

Vyshnavi Vennelakanti (Princeton): Quantum mechanics simulation of ammonia formation by nitrate reduction on copper surfaces

Laura Weiler (Stanford): Molecular geometry optimization with gradient-enhanced Kriging and an informative prior

Rui Xu (Stanford):  Bridging the gap between first principles reaction discovery and continuum modeling

Harry Zhang (Stanford):  Scalable quantum circuit simulation with tree tensor networks

Nancy Zhang (Stanford):  Effect of the protonation states of titratable residues on fluorescent proteins dynamics

SATURDAY, August 3

Nautilus Room 

Symposium Sessions (8:30am – 3:45pm)

Group Gift Presentation – Christine Wu (LLNL)

Session 1 – Methods & New Tools (Chair and Opening Remarks: De-en Jiang (Vanderbilt University))

8:40 AM  Chair opening remarks

8:45 AM Todd Martinez (Stanford): Information compression, or what I should have realized in graduate school

9:00 AM Ziyang Wei (Princeton) : Embedded random phase approximation

9:15 AM John Keith (University of Pittsburgh): New computational tools for navigating chemical and materials space

9:30 AM Chen Huang (Florida State University): Determination of mixing parameter in the hybrid functionals

9:45 AM Niranjan Govind (Pacific Northwest National Laboratory): Theoretical studies in X-ray spectroscopies and ultrafast dynamics

Coffee Break (25 mins)

Session 2 – Energy Storage (Chair: Qing Zhao (Northeastern University))

10:25 AM  Chair opening remarks

10:30 AM  Bill Goddard (Caltech):  Either SEI formation in Li anode batteries or new drugs against covid19

10:45 AM  Yue Qi (Brown University): Bridging the gap between quantum mechanics & battery design

11:00 AM  De-en Jiang (Vanderbilt University): Superionic Li-ion transport in glassy halides

11:15 AM  Arun Venkatnathan (Indian Institute of Science Education and Research, Pune): Unravelling structure and ion transport in battery electrolytes via classical MD simulations

Lunch (11:45am – 1:10 pm)

Session 3 – Materials, Nano, & Dynamics (Chair: Robin Hayes)

1:10 PM  Chair opening remarks

1:15 PM Sahar Sharifzadeh (Boston University): Understanding exciton-phonon interactions in materials from first-principles theory

1:30 PM Ananth Govind Rajan (Indian Institute of Science): Automated microkinetic modeling of CO2 reduction pathways using machine learned activation barriers

1:45 PM Jan Niklas Boyn (Princeton): Understanding the dynamics of Mg and Ca carbonate formation in aqueous solution from multi-level electronic structure simulations

2:00 PM John Mark Martirez (Princeton and PPPL): Non-equilibrium alkane dehydrogenation via pulsed heating and quenching: A computational exploration

Coffee Break (25 mins)

Session 4: ML, AI, & Data (Chair: Vincent Cocula)

2: 40 PM Chair opening remarks

2:45 PM Chuck Witt (Harvard University): Computationally efficient machine-learned interatomic potentials

3:00 PM Linda Hung (Toyota Research Institute): Bridging the simulation-experiment gap with DFT, data science, and AI

3:15 PM Lucas Bao (Boston College): Physics-inspired Bayesian learning for potential energy surface exploration for small molecules and surface chemistry

3:30 PM Kuang Yu (Tsinghua-Berkeley Shenzhen Institute): Molecular force fields enhanced by artificial intelligence techniques

3:45 PM Thomas Senftle (Rice University): Finding physical insight into catalytic systems with symbolic regression

Group Photos and Activities (4pm– 6pm)

Photo Activity–(Lead: Michelle Radeke)

Beach Activity– (Lead: Kristen Marino)

Evening Banquet/Festschrift Celebration (6:30pm –9pm; Woodlands (next to Crocker Dining Hall)) 

6:30 PM Dinner Celebration + Carter Group Sharing Stories (Todd Martinez)

Remarks by Emily Carter (end of evening)

SUNDAY, August 4

Symposium Sessions (Nautilus conference room, 9:10 am - 12pm)

Session 5 - Catalysis (Chair: Emily Jarvis (Loyola Marymount University))

9:10 AM  Chair opening remarks

9:15 AM Robert Wexler (Washington University in St. Louis): Path of least resistance: predictive thermochemical cycles for bulk and surface catalysis

9:30 AM Maytal Caspary Toroker (Technion-Israel Institute of Technology):  Charge transport through catalytic materials

9:45 AM Shenzhen Xu (Peking University): Nuclear quantum effects in electrocatalytic hydrogen evolution reactions

Coffee Break (25 mins)

Session 6 - Reactivity and Sustainability (Chair: Houlong Zhuang)

10:25 AM Chair opening remarks

10:30 AM Ellen Stechel (Arizona State University): Two-step redox-active metal oxide cycles

10:45 AM Martina Lessio (University of New South Wales): Computational insights into interfaces relevant to sustainability applications: from plastic waste recycling to cultural heritage conservation

11:00 AM Qing Zhao (Northeastern University): Theoretical insights into transforming atmospheric molecules into sustainable energy

Concluding Remarks by Houlong Zhuang