Modelling NMR Properties of Complex Molecular Materials by Means of an Integrated MD-QM/MM Approach

Modelling NMR Properties of Complex Molecular Materials by Means of an Integrated MD-QM/MM Approach

Learn about Nuclear Magnetic Resonance (NMR) properties of complex molecular materials through a comprehensive lecture presented at the Scientific Workshop for Students on Computational Physics of DNA. Explore an integrated Molecular Dynamics-Quantum Mechanics/Molecular Mechanics (MD-QM/MM) approach to modeling molecular materials, delivered by Professor Kęstutis Aidas from Vilnius University. Gain insights into advanced computational methods used to study molecular structures and their NMR characteristics, combining theoretical physics principles with practical applications in molecular modeling.