Title Details: | |
Computational Chemistry and Molecular Modeling |
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Authors: |
Sigalas, Michael, P. Koukaras, Emmanouil, N. Charistos, Nikolaos, D. |
Reviewer: |
Fanourgakis, George Garoufalis, Christos |
Subject: | NATURAL SCIENCES AND AGRICULTURAL SCIENCES > CHEMISTRY > ORGANIC CHEMISTRY > MOLECULAR MODELS NATURAL SCIENCES AND AGRICULTURAL SCIENCES > CHEMISTRY > PHYSICAL CHEMISTRY > THEORETICAL CHEMISTRY NATURAL SCIENCES AND AGRICULTURAL SCIENCES > CHEMISTRY > PHYSICAL CHEMISTRY > QUANTUM CHEMISTRY NATURAL SCIENCES AND AGRICULTURAL SCIENCES > CHEMISTRY > COMPUTATIONAL CHEMISTRY NATURAL SCIENCES AND AGRICULTURAL SCIENCES > CHEMISTRY |
Keywords: |
Computational Chemistry
Molecular Modeling Quantum Chemistry Molecular Mechanics Molecular Dynamics |
Description: | |
Abstract: |
The fields of Computational Chemistry and Molecular Modeling involve the development and application of computational methods for studying molecular structure and physicochemical and spectroscopic properties of chemical systems. The methods fall into two distinct scientific fields, Quantum Chemistry, which applies Quantum Mechanics to chemical systems, and Molecular Mechanics/Dynamics, which apply Classical and Analytical Mechanics and Statistical Physics. Through dialectical handling of the topics, the book strives to cultivate in readers a critical understanding of the significance and limitations of the different computational models. In quantum chemical computational models, theories such as Hartree–Fock, Møller–Plesset perturbation theory, configuration interaction theory, coupled cluster theory, and density functional theory are presented. In classical computational models, force fields and the dynamics of chemical systems through Molecular Dynamics are presented and analysed. General computational techniques, such as partial or full geometry optimisations, scanning of potential energy surface, and vibrational analysis, are introduced. The book provides combined knowledge, covering both fundamental theoretical frameworks and practical applications in computational analysis, aiming to enable readers to conduct independent research and analysis in their field. The theoretical development of the topics is complemented by examples and applications using well-known scientific software, allowing students to apply theoretical knowledge to practical problems.
This book serves as an introduction to the theoretical principles and application methodologies of the aforementioned computational models. It is primarily addressed to students of Chemistry, Material Science, Chemical Engineering, and Physics departments. These subjects are taught either as standalone courses or partially integrated into other courses such as Theoretical and Quantum Chemistry, Molecular Physics, Applied Quantum Mechanics, Inorganic and Organic Chemistry, and Spectroscopy.
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Linguistic Editors: |
Liosis, Christos |
Technical Editors: |
Theodoraki, Alexandra |
Type: |
Undergraduate textbook |
Creation Date: | 20-12-2024 |
Item Details: | |
ISBN |
978-618-228-278-6 |
License: |
Attribution - NonCommercial - ShareAlike 4.0 International (CC BY-NC-SA 4.0) |
DOI | http://dx.doi.org/10.57713/kallipos-1024 |
Handle | http://hdl.handle.net/11419/13842 |
Bibliographic Reference: | Sigalas, M., Koukaras, E., & Charistos, N. (2024). Computational Chemistry and Molecular Modeling [Undergraduate textbook]. Kallipos, Open Academic Editions. https://dx.doi.org/10.57713/kallipos-1024 |
Language: |
Greek |
Consists of: |
1. The field of Computational Chemistry 2. Description of Molecular Geometry and Potential Energy Surface of the Molecule 3. The Model of Molecular Mechanics 4. The Quantum Chemical Model 5. Geometry optimisation 6. Calculation of Vibrational Frequencies 7. Principles of Molecular Dynamics 8. Example applications of computational models |
Number of pages |
340 |
Publication Origin: |
Kallipos, Open Academic Editions |
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