Structural Analysis Using Computational Chemistry
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| Title: | Structural Analysis Using Computational Chemistry |
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| Description: | Computational chemistry is a science that allows researchers to study, characterize and predict the structure and stability of chemical systems. In other words: studying energy differences between different states to explain spectroscopic properties and reaction mechanisms at the atomic level. This field is gaining in relevance and strength due to field applications from chemical engineering, electrical engineering, electronics, biomedicine, biology, materials science, to name but a few. Structural Analysis using Computational Chemistry arises from the need to present the progress of computational chemistry in various application areas. Technical topics discussed in the book include: • Quantum mechanics and structural molecular study (AM1)• Application of quantum models in molecular analysis• Molecular analysis of insulin through controlled adsorption in hydrogels based on chitosan• Analysis and molecular characterization of organic materials for application in solar cells• Determination of thermodynamic properties of ionic liquids through molecular simulation |
| Authors: | Norma-Aurea Rangel-Vázquez |
| Resource Type: | eBook. |
| Subjects: | Analytical chemistry, Molecular structure--Mathematical models, Quantum chemistry, Polymers--Analysis--Mathematical models |
| Categories: | SCIENCE / Energy |
| Database: | eBook Collection (EBSCOhost) |
| Abstract: | Computational chemistry is a science that allows researchers to study, characterize and predict the structure and stability of chemical systems. In other words: studying energy differences between different states to explain spectroscopic properties and reaction mechanisms at the atomic level. This field is gaining in relevance and strength due to field applications from chemical engineering, electrical engineering, electronics, biomedicine, biology, materials science, to name but a few. Structural Analysis using Computational Chemistry arises from the need to present the progress of computational chemistry in various application areas. Technical topics discussed in the book include: • Quantum mechanics and structural molecular study (AM1)• Application of quantum models in molecular analysis• Molecular analysis of insulin through controlled adsorption in hydrogels based on chitosan• Analysis and molecular characterization of organic materials for application in solar cells• Determination of thermodynamic properties of ionic liquids through molecular simulation |
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| ISBN: | 9788793379954 9788770044561 9788793379961 9781000792065 9781000795288 9781003339632 |
