International Conference on Electronic Structure and Density Functional Theory (ICESDFT - 27)

This track will explore recent developments in density functional theory (DFT) methodologies, focusing on novel hybrid functionals and their applications. Participants are encouraged to present innovative approaches that enhance the accuracy and efficiency of DFT calculations.

This session will delve into the electronic structure of complex materials, including transition metal oxides and topological insulators. Discussions will center on the interplay between electronic properties and structural characteristics, utilizing advanced computational techniques.

This track focuses on the application of quantum mechanics to solve problems in theoretical chemistry, emphasizing wavefunction analysis and molecular orbital theory. Contributions should highlight the integration of quantum mechanical principles with computational methods.

This session will investigate the relationship between charge density distributions and chemical bonding in various molecular systems. Presenters are invited to share insights on how charge density analysis can elucidate bonding characteristics and reactivity.

This track will cover the application of computational methods to interpret and predict spectroscopic properties of molecules. Emphasis will be placed on the synergy between theoretical predictions and experimental results in spectroscopy.

This session will focus on ab initio computational methods and their applications in predicting molecular properties and behaviors. Researchers are encouraged to present case studies that demonstrate the effectiveness of ab initio approaches in various chemical contexts.