Theoretical, Quantum and Computational Chemistry—2nd Edition

Dear Colleagues,

Theory and computation are crucial parts of modern chemical research since they drive and stimulate investigations by proposing testable hypotheses, as well as providing explanations for chemical observations in terms of fundamental principles. Theoretical, quantum, and computational chemistry are based on a rigorous mathematical or simulational approach to problems of chemical, physical, or biological interest. The following Topic is focused on advances in the fundamental research and application of theoretical, quantum, and computational chemistry.

Submissions concerning, but not limited to, the following general areas are encouraged:

• Bioanalytical sciences; 
• Chemical reactivity simulation; 
• D and f-element molecular magnetism modelling; 
• Density functional theory; 
• Theoretical spectroscopy; 
• Femtochemistry; 
• Electronic structure theory; 
• Partition function for studying multimolecular systems; 
• Protein structure and function; 
• Atmospheric chemistry; 
• Nanotechnology; 
• Molecular quantum dynamics; 
• Quantum chemical topology; 
• Quantum mechanical study of inorganic molecular chemistry; 
• Quantum mechanics in biological processes.

Prof. Dr. Jorge Garza
Dr. Andrei L. Tchougréeff
Topic Editors