Titlebook: Computer Simulation in Chemical Physics; M. P. Allen,D. J. Tildesley Book 1993 Springer Science+Business Media Dordrecht 1993 Monte Carlo

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書(shū)目名稱(chēng)Computer Simulation in Chemical Physics影響因子(影響力)




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書(shū)目名稱(chēng)Computer Simulation in Chemical Physics被引頻次




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Back to Basics,methods of extrapolating results to neighbouring state points, and behaviour near phase transitions, are all examined. Methods of computing transport coefficients in computer simulations are also discussed.

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Computer Simulations in the Gibbs Ensemble, The focus is on the principles underlying the method, the practical aspects related to the implementation of the technique, and questions regarding the interpretation of the results..The practical use of the method is illustrated with applications ranging from polar fluids to chain molecules. In pa

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Effective Pair Potentials and Beyond,lying this class of model, which is based on effective pair potentials supplemented, if necessary, with many-body terms. We will discuss these two elements and also give a few examples of the practice of model parametrization. Our point of view will be a rather pragmatic focus on potentials that hav

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Computer Simulation Methods for Nonadiabatic Dynamics in Condensed Systems,hese radiationless changes in electronic state or nonadiabatic transitions are particularly important when the electronic states of the reacting system are close in energy, as is often the case for reactions of molecules in excited electronic states. When the energy difference between these close-ly

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Computer Simulations of Surfactants,f surfactant self assemblies. During the last decade simulations of monolayers have progressed to a level of sophistication where they can be used to interpret experimental data and even suggest new experiments. The computer simulation of micelles is much less advanced. We demonstrate that simulatio