Gulaczyk I. Theoretical and Computational Chemistry. Applications...2021

Textbook in PDF format

This book explores the applications of computational chemistry ranging from the pharmaceutical industry and molecular structure determination to spectroscopy and astrophysics. The authors detail how calculations can be used to solve a wide range of practical challenges encountered in research and industry.
Gives practical applications of different methods of theoretical and computational chemistry.
Includes contributions from a diverse range of fields.
Computational methods for calculation of protein-ligand binding affinities in structure-based drug design
Understanding (coupled) large amplitude motions: the interplay of microwave spectroscopy, spectral modeling, and quantum chemistry
Floppy molecules—their internal dynamics, spectroscopy and applications
Computational studies on statins photoactivity
Artificial intelligence in the modeling of chemical reactions kinetics
Modelling of enzyme kinetics: cellulose enzymatic hydrolysis case
Computational approach to the study of morphological properties of polymer/fullerene blends in photovoltaics
Modeling and assessment of the transfer effectiveness in integrated bioreactor with membrane separation