Program Overview

• Advances in quantum computing for chemistry: From algorithms to applications With the advent of quantum computing, a promising new approach to modeling molecular systems has emerged. This symposium brings together researchers working on quantum computing technology for chemistry, from algorithm… Physical, Theoretical, Computational (PTC) Quantum Scale
• Data-Driven Solid-State Pharmaceutical Development: Integrating Crystallization Science, High-Throughput Experimentation, Automation, and Artificial Intelligence This symposium will explore how data-driven approaches are transforming solid-state pharmaceutical development by integrating fundamental crystallization science with high-throughput experimentation, laboratory automation, artificial intelligence, and machine learning. It will bring… Physical, Theoretical, Computational (PTC) Molecular Scale
• Emerging Computational and Theoretical Investigators The symposium will highlight recent accomplishments of Early Career Researchers (who have started their independent positions within the past 5 years) in computational and theoretical chemistry. It will focus on… Physical, Theoretical, Computational (PTC) Quantum Scale
• From Atoms to Ensembles: Bridging Physics, Simulation, and Artificial Intelligence in Biomolecular Dynamics The symposium, “From Atoms to Ensembles: Bridging Physics, Simulation, and Artificial Intelligence in Biomolecular Dynamics,” will highlight recent advances in theoretical and computational approaches for understanding biomolecular structure, dynamics, and… Physical, Theoretical, Computational (PTC) Molecular Scale
• Frontiers in Quantum Chemistry: Connecting Theory, Methods, and Applications This symposium seeks to bring together quantum chemistry researchers, from theoretical developments to those using state-of-the-art methods to design and understand matter and their reactions. Gathering researchers across these disciplines,… Physical, Theoretical, Computational (PTC) Quantum Scale
• Machine-Learned Interatomic Potentials: From Quantum Chemistry to Materials Discovery Machine-learned interatomic potentials are rapidly transforming computational chemistry by enabling atomistic simulations with near quantum-mechanical accuracy at scales previously inaccessible to electronic structure methods. This symposium will bring together researchers… Physical, Theoretical, Computational (PTC) Molecular Scale
• Mechanochemistry: Recent Advancement in Mechanism, Scale Up and Applications to Sustainable Chemistry Mechanochemistry is transforming chemical and materials synthesis by enabling reactions and processes driven by mechanical energy, often without the need for external heating, and under solvent-free or solvent-minimized conditions. This… Physical, Theoretical, Computational (PTC) Molecular Scale
• Multiscale Molecular Modelling: From Methods and Workflows to Applications When modelling real-world (bio)chemical phenomena or designing molecules with targeted properties, one must typically consider multiple length and time scales—from the quantum scale (electronic structure and chemical reactions), through the… Physical, Theoretical, Computational (PTC) Quantum Scale
• Nuclear Magnetic Resonance for the Characterization of (Bio)molecules and Materials This symposium will highlight advances being made in nuclear magnetic resonance (NMR) spectroscopy for the characterization of small molecules, biomacromolecules, and materials. Presentations may focus on experimental developments, computational modelling,… Physical, Theoretical, Computational (PTC) Molecular Scale
• Plasmonics and Vibrational Spectroscopy: From Basic Concepts to Emerging Applications Investigating physicochemical processes at the interface of light and matter is crucial for both fundamental and applied research aimed at addressing scientific and societal challenges. In vibrational spectroscopy, understanding light-matter… Physical, Theoretical, Computational (PTC) Nanoscale
• Reaction Acceleration and Phase Behavior in Droplets and Condensed Systems Droplets, films, and particles can exist in a continuum of metastable condensed states, ranging from liquid-like and viscous phases to glassy or amorphous solids, in which morphology, molecular mobility, and… Physical, Theoretical, Computational (PTC) Nanoscale

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