Physical and Theoretical Chemistry

This session covers statistical mechanics as the bridge between microscopic states and macroscopic observables. It will include discussions on partition functions, entropy, and free energy landscapes. Attendees will examine computational thermodynamics and simulation-based approaches. The role of fluctuations in chemical reactions will be explored in depth. Applications in phase transitions, protein folding, and chemical equilibrium will be addressed. The session highlights how molecular interactions govern large-scale behaviors. Researchers will gain deeper insights into predictive thermodynamics across diverse systems.

Focused on algorithmic and software developments, this session highlights breakthroughs in computational chemistry. It will showcase high-performance computing methods for large biomolecules and nanostructures. Machine learning and artificial intelligence integration with molecular modeling will be discussed. Topics include electronic structure calculations, solvation models, and reactive dynamics. Applications range from drug discovery to energy storage materials. The session emphasizes accelerating discovery while reducing experimental costs. Attendees will gain a clear picture of computational strategies shaping chemistry’s future.

This session examines the time-resolved study of chemical reactions using theory and modeling. It will cover transition state theory, reaction path analysis, and dynamic simulations. Advanced topics include tunneling effects, energy transfer, and rare event sampling. Attendees will gain insights into real-time molecular collisions and rearrangements. Case studies span combustion, atmospheric reactions, and enzyme catalysis. The integration of spectroscopy with dynamics will also be discussed. The session brings mechanistic clarity to reactions in diverse chemical contexts.

Here, researchers will focus on surface interactions and catalytic processes from a theoretical perspective. The session includes density functional theory applications in heterogeneous and homogeneous catalysis. Attendees will explore nanoparticle surface reactivity and adsorption models. Computational catalysis case studies in energy conversion and green chemistry will be highlighted. Methods for predicting selectivity and reaction efficiency will be presented. The session emphasizes linking atomic-scale theory with industrial-scale processes. It is designed to inspire innovation in sustainable catalytic systems.

This session integrates quantum theory with spectroscopic techniques to decode molecular structures. Discussions will cover excited states, orbital transitions, and photophysical pathways. Attendees will learn about time-dependent density functional theory and advanced wavefunction methods. Applications in UV–Vis, IR, Raman, and NMR spectroscopies will be presented. Theoretical models bridging experiment with computation will be emphasized. Practical examples will showcase spectroscopy-guided molecular design. The session strengthens understanding of molecular interactions through theoretical spectroscopy.

Focusing on systems away from equilibrium, this session explores reaction dynamics under extreme conditions. Topics include transport theory, diffusion models, and reaction–diffusion coupling. Attendees will learn about stochastic modeling of chemical networks. Non-equilibrium thermodynamics applied to biological and energy systems will be discussed. The role of fluctuations in nanoscale and mesoscale systems will be emphasized. Real-world applications span electrochemical devices and atmospheric modeling. This track provides critical insights into chemical processes under non-standard conditions.

This session highlights the integration of quantum mechanics into dynamic molecular processes. It covers wave packet propagation, quantum coherence, and entanglement in chemistry. Attendees will gain insights into ultrafast processes observed by femtosecond spectroscopy. Topics include photodissociation, electron transfer, and non-adiabatic dynamics. Quantum-classical hybrid methods will also be discussed. Applications include solar energy capture and quantum information systems. The session bridges fundamental theory with future quantum technologies.

This session merges theory with biomolecular chemistry to explain structural and functional behaviors. Topics include protein folding, enzymatic pathways, and ligand–receptor interactions. Molecular dynamics simulations and free energy calculations will be highlighted. Attendees will learn about computational drug binding predictions and protein engineering. The role of water and solvent dynamics in biomolecular systems will be emphasized. Theoretical models for biomolecular spectroscopy will also be presented. This session demonstrates the power of theoretical chemistry in biological discoveries.

This session emphasizes the theoretical study of molecular energy surfaces. Attendees will learn how potential energy landscapes determine chemical stability and reactivity. Topics include reaction coordinate mapping, saddle point identification, and landscape visualization. Applications include enzymatic reactions, catalytic cycles, and solid-state systems. Advances in multidimensional energy landscape modeling will be discussed. Quantum tunneling and barrier crossing will also be featured. This session equips participants with tools to navigate chemical transformations theoretically.

This session bridges different modeling scales, from quantum mechanics to mesoscale simulations. Attendees will explore coarse-grained models, hybrid QM/MM methods, and continuum theories. Applications include biomolecular dynamics, material design, and polymer systems. The integration of scales for predicting realistic behaviors will be emphasized. Case studies will highlight energy systems, nanomaterials, and environmental processes. Challenges in accuracy, efficiency, and transferability will be addressed. The session provides strategies to unify models across diverse chemical scales.

This session addresses molecular processes driven by light using advanced theoretical frameworks. Topics include excited-state dynamics, conical intersections, and radiationless transitions. Attendees will learn about photochemical reaction predictions through quantum simulations. Applications include solar energy harvesting, photodynamic therapy, and luminescent materials. The session emphasizes connecting theoretical photophysics with real-world applications. Recent advances in simulating light–matter interactions will be presented. This track strengthens understanding of chemistry under photon-driven conditions.

Here, the session covers theoretical modeling of advanced materials using computational tools. Topics include nanostructures, 2D materials, and hybrid organic–inorganic systems. Attendees will learn about electronic band structure, conductivity, and stability predictions. The role of theory in designing energy-storage and optoelectronic materials will be emphasized. Case studies include graphene, perovskites, and battery electrodes. Multiscale modeling approaches will also be featured. This session drives materials discovery through physical and theoretical chemistry.

This session focuses on the theoretical modeling of polymers, colloids, and gels. Molecular dynamics and Monte Carlo methods for soft matter will be explored. Attendees will learn about phase behavior, self-assembly, and viscoelasticity. Applications span biomaterials, coatings, and nanostructured materials. The session emphasizes predictive modeling for industrially relevant systems. Bridging soft matter theory with experimental characterization will be highlighted. Researchers will gain tools to innovate in the soft matter domain.

This session revisits classical and quantum theories of chemical reaction rates. Topics include transition state refinements, variational approaches, and tunneling corrections. Attendees will learn how rate predictions connect with experimental kinetics. Applications span combustion, enzymatic reactions, and environmental processes. The role of molecular simulations in enhancing rate theory will be highlighted. Advanced stochastic approaches to kinetics will also be covered. The session ensures a modern understanding of chemical reaction rate predictions.