Theoretical and Computational Chemistry

Applications in Industry, Pharma, and Materials Science
2. Completely Revised Auflage 2026
ISBN: 978-3-11-914369-1
Verlag: De Gruyter

Buch, Englisch, 226 Seiten, Format (B × H): 170 mm x 240 mm

Modern research in the chemical sciences seeks not only to make useful molecules and materials but to understand, design, and control their properties. Theory is at the very center of this effort, providing the framework for an atomic and molecular level description of chemical structure and reactivity that forms the basis for interpreting experimental data and provides guidance toward new experimental directions. We decided to edit this book for those who see the potential benefit of using theoretical and computational chemistry but need practical insight into using the know-how. This book aims to review the state of the art and to provide the readers with a comprehensive and in-depth understanding of recent developments and innovative analysis of the subject. Drug design is an expensive and time-consuming process. Any method that allows reducing the time and the costs of the drug development project can have great practical value for the pharmaceutical industry.

Autoren/Hrsg.

Gulaczyk, Iwona

Tylkowski, Bartosz

Fachgebiete

• Technische Wissenschaften Technik Allgemein Modellierung & Simulation
• Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik
• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie
• Mathematik | Informatik EDV | Informatik Professionelle Anwendung Computersimulation & Modelle, 3-D Graphik
• Technische Wissenschaften Maschinenbau | Werkstoffkunde Technische Mechanik | Werkstoffkunde
• Mathematik | Informatik EDV | Informatik Informatik Künstliche Intelligenz

Über Autor(innen)

Dr hab. Iwona Gulaczyk is an associate professor at the Faculty of Chemistry at the Adam Mickiewicz University in Poznan, Poland. She conducts scientific research in the field of molecular spectroscopy and quantum chemistry. Her interests focus on high resolution molecular spectroscopy of floppy molecules with astrophysical significance, determination of potential energy surfaces for large amplitude vibrations, multi-dimensional calculations of rovibrational energy levels, quantum chemical calculation, software assisting the analysis of high-resolution molecular spectra. She is a co-author of over 30 papers and book chapters.

Prof. Dr. Bartosz Tylkowski is a full professor at Collegium Medicum at Nicolaus Copernicus in Torun, Poland, and a head of encapsulation and membrane technology at Eurecat, Tarragona, Spain. He is a co-author of over 100 papers, 12 books, 30 book chapters. Furthermore, he is a co-inventor of 8 patents families which include 12 granted patents and 24 patent applications. Moreover, he is a principal investigator of over 30 projects financed by: European Commission, Spanish and Catalan governments as well as by companies. During his post doctorate period, four times he was awarded with Marie Sklodowska Curie Post doctorate fellowships (2 of them are Individual Marie Sklodowska Curie grants).