The Non-covalent Interactions: From Molecules to Materials - 2026 [NIMM-2026] school aims to offer cutting-edge training in the theoretical foundations, simulations, and applications of non-covalent interactions (NCIs) across molecular and materials science.^[1] The school is mainly designed for young researchers, such as PhD students, postdoctoral researchers, and early career scientists working in areas like chemistry, materials science, computational biophysics, or supramolecular chemistry. The NIMM school will be part of a Thematic Program hosted by the Centre for Advanced Computational and Theoretical Sciences (ACTS), SRMIST, Chennai, spanning a total of four weeks. This program will explore the central role of weak interactions, such as hydrogen bonding (H-bonding), π–π stacking, van der Waals (vdWs) forces, halogen bonding, and host–guest interactions, in determining molecular behaviour and material properties. The NIMM School will serve as the opening event of the program, setting the foundation for advanced discussions and collaborative research. Several lecturers and participants are expected to remain for one or more weeks of the full program.

Non-covalent interactions are fundamental to a wide range of physical, chemical and biological processes.^[2] They play a pivotal role in molecular recognition, self-assembly, crystal engineering, catalysis and the design of functional materials,^[1–5] including metal-organic frameworks (MOFs) – gas capture and sequestration, supramolecular complexes^[4,6,7] and bio-inspired architectures. Thanks to rapid progress in quantum chemistry, the development of accurate classical force fields and the integration of machine learning techniques, it is now possible to study non-covalent interactions with unprecedented accuracy and efficiency. These advancements are making it easier than ever for researchers to understand, simulate and harness these subtle interactions in both molecular systems and materials.^[8] Participants in the NIMM School will be exposed to both theoretical foundations and practical methodologies, including:

·         Ab initio and Density Functional Theory (DFT)-based approaches for modelling NCIs

·         Force-fields developments and polarizable models for materials design

·         Energy decomposition analysis (EDA) and SAPT for interaction energy breakdown

·         Host–guest binding studies in porous materials and drug discovery

·         Non-covalent interactions in soft matter and biomolecular assemblies

·         Machine learning tools for pattern recognition and NCI potential fitting

·         Visualization and analysis techniques for supramolecular systems

The school will emphasize hands-on training through computational workshops and tutorials using state-of-the-art software tools (e.g., CP2K, ORCA, VASP, GAUSSIAN, GROMACS, AIM and visualization platforms). Expert-led lectures will be complemented by group discussions, poster sessions and collaborative mini-projects.

By the end of the program, participants will gain both a fundamental understanding and a practical experience in identifying, modelling and applying non-covalent interactions in real-world molecular and material systems, preparing them for interdisciplinary research at the interface of theory and applications in biology, environment, industry and astro-chemistry.