Introduction to Molecular Mechanics - Mahidol University

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Electronic Structure Electronic Structure methods: ab initio, DFT, Tight-Binding, semi-empirical QM Properties of matters/materials can be determined by knowing how electrons stay in the nanostructures. • Electronic structure • Chemical force • Geometry of molecule, nanostructure • Electronic properties • Thermodynamic properties • Mechanical properties Electronic Structure Materials Properties
Electronic Structure Nanoscience <strong>Mahidol</strong> Univ Theory of Electronic Structure Electron is represented by wave function Electron density is the probability <strong>to</strong> find electron at a location
Page 1 and 2: Teerakiat Kerdcharoen, Mahidol Univ
Page 3: Molecular Model • Quantum Mechani
Page 7 and 8: Energy Nanoscience Mahidol Univ Exa
Page 9 and 10: Molecular Mechanics Nanoscience Mah
Page 11 and 12: Molecular Mechanics Molecular Model
Page 13 and 14: Energy expression Molecular Modelin
Page 15 and 16: Cross term Molecular Modeling Cross
Page 17 and 18: Non-bond interaction Molecular Mode
Page 19 and 20: Non-bond interaction Molecular Mode
Page 21 and 22: Electrostatic This slide is reprodu
Page 23 and 24: Sum of energy Molecular Modeling Su
Page 25 and 26: Force Field Molecular Modeling Exam
Page 27 and 28: Force Field Molecular Modeling http
Page 29 and 30: Force field’s availability
Page 31 and 32: Common Approximation • Ignore hyd
Page 33 and 34: Energy Minimization Initial structu
Page 35: Simulated Annealing Temperature Hea

Introduction to Molecular Mechanics - Mahidol University

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