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Lectures for Gaussian[ebook]
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下载地址：http://media.imhb.cn/myspace/dow ... 556&huid=478706 下载地址2： http://www.isload.com.cn/store/x ... 808279.rar/downlaod 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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