Computational Chemistry Introduction to the Theory and Applications of Molecular and Quantum Mechanics /
This is the fourth edition of the successful textbook on computational chemistry which continues to provide a comprehensive introduction to the theory and practice of computational chemistry. Notable updates include a review of references up to mid-2023, encompassing recent developments in scientifi...
-д хадгалсан:
| Үндсэн зохиолч: | |
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| Байгууллагын зохиогч: | |
| Формат: | Цахим Цахим ном |
| Хэл сонгох: | англи |
| Хэвлэсэн: |
Cham :
Springer International Publishing : Imprint: Springer,
2024.
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| Хэвлэл: | 4th ed. 2024. |
| Нөхцлүүд: | |
| Онлайн хандалт: | https://doi.org/10.1007/978-3-031-51443-2 |
| Шошгууд: |
Шошго нэмэх
Шошго байхгүй, Энэхүү баримтыг шошголох эхний хүн болох!
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Агуулга:
- An Outline of What Computational Chemistry is All About
- The Concept of the Potential Energy Surface
- Molecular Mechanics
- Introduction to Quantum Mechanics in Computational Chemistry
- Ab Initio Calculations
- Semiempirical Calculations
- Density Functional Calculations
- Some “Special” Topics: (Section 8.1) Solvation, (Section 8.2) Singlet Diradicals, (Section 8.3) A Note on Heavy Atoms and Transition Metals
- Selected Literature Highlights, Books, Websites, Software and Hardware.