Tentative Program Outline

PCTC will be held in the Lynch Room in the chemistry department of the University of Pennsylvania, located at 34th and Spruce Street in downtown Philadelphia. It is approximately 20 minutes by cab from the PHL airport.

Click here for a map: Google map

Thursday, August 17

9:00 am. Introductory Remarks

Chair: Eric Borguet

9:05 Wolfgang Schmickler Using DFT in Theoretical Electrochemistry

9:45 Sharon Hammes-Schiffer Interfacial Electrochemical Proton-Coupled Electron Transfer

10:25 Break

10:45 Jahan Dawlaty Solvation, Electric Fields, and Protonation States at Electrochemical Interfaces Probed by Vibrational Spectroscopy

11:25 Horia Metiu Simulations of liquid-solid interfaces

12:05 pm Lunch (Vagelos 2000) + picture

Chair: Abe Nitzan

2:00 Haobin Wang Variational simulation of electron transport using an interaction picture

2:40 Alexei Kornyshev The way to electrochemical optical metamaterials: New scenarios navigated by theory

3:20 Break

3:40 Mark Hybertsen Connecting aqueous semiconductor interface structure to energy level alignment

4:20 Giulia Galli Approaching water photocatalysis from a condensed matter physics standpoint

5:00 Break

5:20 PCTC Fellow: Andres Montoya-Castillo Unifying quantum master equations and quantum-classical trajectories for photochemistry and electrode processes

5:40 PCTC Fellow: Mona Minkara Gibbs ensemble Monte Carlo Simulations for Additive Loading in Surfactant Bilayers

6:00 -8:00 pm Dinner (The Atrium)

8:00 -10:00 pm Poster Session (The Atrium)

Friday, August 18

Chair: Joe Subotnik

9:00 Marc Koper Proton-coupled electron transfer and electrocatalysis

9:40 Yogesh Surendranath Inner Sphere Electron Transfer at Graphite-Conjugated Surface Sites

10:20 Break

10:40 John Keith In silico searches for energetically (in)efficient electrocatalysts through chemical and material compound space

11:20 Alexi Kolpak Role of interface structure and stoichiometry on water splitting in oxide photo- and electrocatalysts

12:00 pm Lunch (Vagelos 2000)

Chair: Andrew Rappe

2:00 Andrew Peterson Challenges and method development in ab initio electrocatalysis calculations

2:40 Sharani Roy Modulation of Polymer Branching by using a Redox-Switchable Nickel-diimine Catalyst

3:20 Break

3:40 Tanja Cuk The role of solvation in determining charge-transfer kinetics at solid-liquid interfaces

4:20 Tim Lian In situ Vibration Sum Frequency Generation Spectroscopic Probe of Molecular Structures and Dynamics at Electrochemical Interfaces

5:00 Break

5:20 PCTC Fellow: Tuan Anh Pham Chemistry and electronic properties of electrochemical interfaces: Bridging the gap between theory and experiments

5:40 PCTC Fellow: Lena Simine eGFP-based motion sensor via electrochemical control of fluorescence

6:00 Free For Dinner

Saturday, August 19

Chair: Jeffery Saven

9:00 Duy Le Role of the interface in activating single-layer MoS2

9:40 Adam Willard Ion dynamics at the electrode-electrolyte interface

10:20 Break

10:40 Feliciano Giustino Toward lead-free halide perovskites: computational design and experimental synthesis

11:20 Filippo De Angelis Modeling materials and interfaces in metal-halide perovskite solar cells

12:00 pm Lunch (Vagelos 2000) + Farewell