2025 AIChE Annual Meeting

Session: Spotlights in Thermodynamics and Computational Molecular Science (Invited Talks)

Spotlights in Thermodynamics and Computational Molecular Science (Invited Talks)

Chair

M. Scott Shell, University of California Santa Barbara

Co-Chair

Shikha Nangia, Syracuse University

Presentations

08:05 AM

(257a) Beyond Conventional Transition State Theory in Catalysis: Capturing Multidimensional Tunneling Effects
Shaama Mallikarjun Sharada

08:25 AM

(257b) Catalysis at Atomic Scale for Sustainable Energy: Insights from Quantum Mechanical Simulations
Qing Zhao

08:45 AM

(257c) Closing the Loop in Multiscale Molecular Simulation with Probabilistic Backmappings
Jacob Monroe

09:15 AM

(257d) Integrating Multi-Scale Modeling with Data-Driven Frameworks for Rational Design of Glycomaterials and Their Functional Interfaces.
Sanket Deshmukh

09:35 AM

(257e) Collective Actions of Proteins Probed Using Multiscale Methods and First-Principles Theory
Gregory Dignon

09:55 AM

(257f) Ion–Interface Interactions As a Design Principle for Electrochemical Function
Betul Uralcan