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tobyjerry

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[资源] Lectures for Gaussian[ebook]

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共14lectures
Lectures1第一页：
Quantum Simulations of
Molecules and Materials
Many simulation methods have been developed based on quantum mechanics
to predict the molecular nature of molecules and materials. In this course we will
focus on:
•The application of these methods to solving current problems in research
How to perform a simulation
How to choose a method of simulation
How to choose a basis sets, etc.
How to understand and interpret our results
•We will briefly describe the fundamental theory behind these methods.
Examples of systems that can be simulated:
Reactions:
•Docking of proteins, enzymes and substrates.
•Reactions in combustion and atmospheric chemistry
•Reactions on catalytic metal surfaces.
•CVD reactions on surfaces for growing thin films.
•Polymerization reactions
•Diffusion through a material
Properties:
•Molecular structure, including transition state structure
•Energy, bond energies, activation energies, heats of reaction
•Atomic forces
•Vibrational frequencies, intensities, and transition moments
•entropy and entropy of reaction
•Dipole, quadrapole, etc. moments. Electron densities.
•NMR constants
•Force constants,
•Potential energy surfaces, and kinetics

[ Last edited by mingdong on 2009-6-13 at 21:49 ]

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