Combining Quantum Mechanics and Molecular Mechanics. Some by John R. Sabin and Erkki Brändas (Eds.)

By John R. Sabin and Erkki Brändas (Eds.)

Advances in Quantum Chemistry provides surveys of present advancements during this speedily constructing box. With invited studies written by way of best overseas researchers, every one featuring new effects, it offers a unmarried motor vehicle for following growth during this interdisciplinary region. * Publishes articles, invited reports and court cases of significant overseas meetings and workshops * Written via best foreign researchers in quantum and theoretical chemistry * Highlights very important interdisciplinary advancements. learn more... content material: hide; Editorial Board; Titlte web page; Copyright web page; Contents; Preface; participants; bankruptcy 1; bankruptcy 2; bankruptcy three; bankruptcy four; bankruptcy five; bankruptcy 6; bankruptcy 7; bankruptcy eight; bankruptcy nine; bankruptcy 10; Index. summary: Advances in Quantum Chemistry provides surveys of present advancements during this quickly constructing box. With invited studies written by means of major foreign researchers, every one featuring new effects, it presents a unmarried motor vehicle for following development during this interdisciplinary sector. * Publishes articles, invited studies and lawsuits of significant foreign meetings and workshops * Written via best overseas researchers in quantum and theoretical chemistry * Highlights vital interdisciplinary advancements

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Hence, for a given Extending the Range of Computational Spectroscopy by QM/MM 23 molecular configuration of the explicit system, x, the qasc’s are determined from Eq. (3) and the electrostatic potential, FRF(r), and the corresponding free energy, Welec, are given by Welec ¼ À 1 þ À1 F D F: 2 ð6Þ Note that, when neglecting any cavity deformations as in the present model, the energy derivatives with respect to a generic coordinate assume a quite simple form with respect to the general case [37]. The cavity surface enclosing the molecular system has been partitioned using an improved GEPOL procedure [43,44], which is well suited for treating cavities of general shape, and Eq.

Then, appropriately tailored QM/MM schemes can be effectively explored to perform MD simulations and sample the general features of the configurational space with one or more trajectories. In this respect, we have recently developed the general liquid optimized boundary (GLOB) model [31,32], which can be successfully applied to perform QM/MM MD simulations of complex molecular systems in solution. Then, spectroscopic observables may be computed on the fly or in a second step by averaging over the corresponding estimators and suitable number of snapshots.

It should be mentioned that while the presented approach is developed within harmonic approximation, it can be further extended to take into account anharmonic effects. As a first step in this direction a correction scheme to derive excited state’s anharmonic frequencies from ground state data has been implemented [84]. Briefly, excited state mode-specific scaling factors can be derived from the ground state ones. These latter can be obtained theoretically, for example, from perturbative anharmonic frequency calculations [64], or from easily accessible ground state experimental data.

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