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

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Addressing the Issues of Non-isotropy and Non-additivity in the Development of Quantum Chemistry-Gron-additivity. Energy-decomposition analyses show the extent to which each comes into play in the separate ΔE contributions, namely electrostatic, short-range repulsion, polarization, charge-transfer and dispersion. Such contributions have their counterparts in anisotropic, polarizable molecular mec

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Proton Transfer in Aqueous Solution: Exploring the Boundaries of Adaptive QM/MM,ns, and we discuss how proton transfer poses new challenges for its successful application. In the QM/MM description of an aqueous reaction, solvent molecules in the QM region are diffusive and need to be either constrained within the region, or their description (QM versus MM) needs to be updated a

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Recent Progress in Adaptive-Partitioning QM/MM Methods for Born-Oppenheimer Molecular Dynamics,ithout causing abrupt changes in the trajectory propagations, thus allowing QM subsystems to automatically change over time. Such treatments are not possible in the framework of conventional QM/MM, where the QM and MM partitions are predetermined and immutable throughout the simulation. The present

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Accelerating QM/MM Calculations by Using the Mean Field Approximation,ons, the strength of molecular interactions or the fate of solute excited states. The theoretical study of solvent effects is quite complicated since the presence of the solvent introduces additional difficulties with respect to the study of analogous problems in gas phase. The mean field approximat

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Development of a Massively Parallel QM/MM Approach Combined with a Theory of Solutions,entation. Our recent developments and applications related to the method are also introduced. First, we describe the parallel implementation of the Kohn-Sham DFT for the QM region that utilizes the real-space grids to represent the one-electron wave functions. Then, the efficiency of our code on a m

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Structure and Electronic Properties of Liquids and Complex Molecular Systems in Solution: Coupling is placed on the sequential coupling of electronic structure calculations to Monte Carlo and Molecular dynamics sampling procedures. A promising approach to investigate the electronic absorption spectra of liquids and molecular solutions relying on a many-body energy decomposition scheme is presente

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Free Energy Gradient Method and Its Recent Related Developments: Free Energy Optimization and Vibrant (FEG) method was proposed in 1998 as an optimization method on a multidimensional free energy surface (FES). This is analogous to the method for the Born Oppenheimer potential energy surface (PES) considered by ab initio molecular orbital (MO) calculation, and utilizes the force and Hessian on th

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Towards an Accurate Model for Halogens in Aqueous Solutions,ription of some complex molecular properties. Our group has intended to do so for an old problem: the solvatochromic properties of halogens in aqueous systems. There are beautiful experiments that show how sensitive Br. and Cl. are to the structure of the environment around them. In this chapter, we

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