Sách: Quantum Chemistry – Molecules for Innovations.
Tác giả: Tomofumi Tada.
Danh mục: Hóa Học – Hóa Chất.
Giới thiệu: Molecules, small structures composed of atoms, are essential substances for lives. However, we didn’t have the clear answer to the following questions until the 1920s: why molecules can exist in stable as rigid networks between atoms, and why molecules can change into different types of molecules. The most important event for solving the puzzles is the discovery of the quantum mechanics. Quantum mechanics is the theory for small particles such as electrons and nuclei, and was applied to hydrogen molecule by Heitler and London at 1927. The pioneering work led to the clear explanation of the chemical bonding between the hydrogen atoms. This is the beginning of the quantum chemistry. Since then, quantum chemistry has been an important theory for the understanding of molecular properties such as stability, reactivity, and applicability for devices. This book is devoted for the theoretical foundations and innovative applications in quantum chemistry.BOOK CONTENTSChapter 1 Numerical Solution of Linear Ordinary Differential Equations in Quantum Chemistry by Spectral Methodby Masoud Saravi and Seyedeh-Razieh MirrajeiChapter 2 Composite Method Employing Pseudopotential at CCSD(T) Levelby Nelson Henrique MorgonChapter 3 Quantum Chemical Calculations for some Isatin Thiosemicarbazonesby Fatma Kandemirli, M. Iqbal Choudhary, Sadia Siddiq, Murat Saracoglu, Hakan Sayiner, Taner Arslan, Ayşe Erbay and Baybars KöksoyChapter 4 Elementary Molecular Mechanisms of the Spontaneous Point Mutations in DNA: A Novel Quantum-Chemical Insight into the Classical Understandingby Ol’ha O. Brovarets‘, Iryna M. Kolomiets‘ and Dmytro M. HovorunChapter 5 Quantum Chemistry and Chemometrics Applied to Conformational Analysisby Aline Thaís Bruni and Vitor Barbanti Pereira LeiteChapter 6 Quantum Transport and Quantum Information Processing in Single Molecular Junctionsby Tomofumi TadaChapter 7 Charge Carrier Mobility in Phthalocyanines: Experiment and Quantum Chemical Calculationsby Irena KratochvilovaChapter 8 Theoretical Study for High Energy Density Compounds from Cyclophosphazeneby Kun Wang, Jian-Guo Zhang, Hui-Hui Zheng, Hui-Sheng Huang and Tong-Lai Zhang.
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