Titlebook: Quantum Modeling of Complex Molecular Systems; Jean-Louis Rivail,Manuel Ruiz-Lopez,Xavier Assfeld Book 2015 Springer International Publish

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Development of a Massively Parallel QM/MM Approach Combined with a Theory of Solutions,the electron density fluctuation of a QM solute plays a key role. As a recent progress in QM/MM-ER we developed a rigorous free energy functional to compute free energy contribution .. The outline of the method as well as its extension to the QM/MM simulation coupled with a second-order perturbation

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Advances in QM/MM Molecular Dynamics Simulations of Chemical Processes at Aqueous Interfaces, butyl ether. A summary of previous results is presented with some selected examples that are briefly discussed, and which include systems of atmospheric interest at the air–water interface, as well as systems of biological relevance at a water-organic interface. Then, we report some new results for

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Multiscale Modelling of In Situ Oil Sands Upgrading with Molybdenum Carbide Nanoparticles, to allow the quantum mechanical treatment of nanoscale systems. With the nudged elastic band method, the potential energy profiles of benzene hydrogenation on molybdenum carbide nanoparticles have been obtained. Finally a force field was brought in?to describe the solvent environment in the system,

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Computational Spectroscopy in Solution: Methods and Models for Investigating Complex Systems, analytical schemes. In order to sketch a more complete perspective of the models still used by spectroscopists, phenomenological methods are critically discussed. Finally, broadening of spectral lines by both symmetric (solvent relaxation) and possibly asymmetric (vibronic) contributions is shortly

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eration protocol for the encryption scheme underlying their voting scheme. As a second contribution, we decompress their abstract scheme description, identify elementary operations, and count the number of such operations required for mixing and verification. Based on timings for elementary operatio

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Nohad Gresh,Krystel El Hage,Elodie Goldwaser,Benoit de Courcy,Robin Chaudret,David Perahia,Christophof non-isomorphic test cases ., once and for all. Using such a system test suite, any digital election technology (proprietary or open source) can be rigorously evaluated for correctness. Doing so will vastly improve the confidence experts have—and can only improve the level of trust citizens have—i