This five-day workshop aims to bring together experts from India and Germany to:

• Present cutting-edge computational tools and techniques for solving real-world challenges.

• Provide hands-on sessions to familiarize students with the theoretical and practical aspects of advanced calculations.

• Develop a collaborative research roadmap to accelerate AI-driven innovations in computational drug design, electrochemistry, QSPR, and related fields.

• Foster strategic partnerships to optimize joint investments and establish collaborative clusters for mutual benefit.

• Electronic Structure-I:  Overview of DFT

• Electronic Structure-II: Quantum Design: Unveiling the Electronic Properties of Material

• Computational Organometallics: Computational Insight in Organometallic Chemistry

• Cheminformatics: Leveraging Machine Learning and Computational for Predictive Modelling in Cheminformatics

• Statistical Mechanics: Exploring Statistical Mechanics for Building Theory and Computational Chemistry

• Molecular Mechanics: Insight to Molecular Mechanics

• Multiscale Approaches: Multiscale Approaches to Integrating Atomic and Macroscopic Simulation

• Machine Learning-1: Incorporating Machine Learning in Molecular Dynamics Reaction and Biophysical Interaction

• Quantum Dynamics: Quantum Dynamics and Methods Development for Excited States in Large Molecule

• Excited State Dynamics: Ultrafast Dynamics of Highly Excited Molecules

• Theoretical Spectroscopy: Ro-vibrational State and Solvent Effects via Computational and Machine Learning

• Computing Spectral Parameter: Computational Determination of Spectral Parameters

• Multiscale Modelling: Integrating Quantum, Molecular and Macroscopic Scales for advance Simulation

•  Chemical Bond Analysis: Exploring Interaction and Electronic Structure in Molecular System

• Computational Drug Analysis: Predicting Interaction, Efficacy, and Toxicity through advance Simulation

•  Electrochemistry: Computational Electrochemical Approach to Modelling Redox Reaction and Energy Storage System

•  General AI Application in Chemistry & Biology: Advancement in Drug Discovery, Molecular Modelling and Biomolecular Research