Titlebook: High Performance Computing in Science and Engineering ‘13; Transactions of the Wolfgang E. Nagel,Dietmar H. Kröner,Michael M. Res Conferen

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Polarization Dependent Water Adsorption on the Lithium Niobate Z-Cut Surfaces. Thereby we model the adsorption of H.O monomers, small water clusters and water thin films. The adsorption configuration and energy are determined as a function of the surface coverage on both the positive and negative LiNbO.(0001) surfaces. Thereby polarization-dependent adsorption energies, geom

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Numerical Studies of the Tunneling Splitting of Malonaldehyde and the Eigenstates of Hydrated Hydrox mechanical treatment of the system of interest. This usually implies that the time-dependent or the time-independent Schrödinger equation of the nuclear degrees of freedom (DOF) has to be solved explicitly. For small systems (up to six internal DOF) this can be done with standard methods, i.e., by

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e and bonding.Short and concise reports, each written by theThe series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated w

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es spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces,

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Jiajia Zhou,Friederike Schmide and bonding.Short and concise reports, each written by theThe series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated w

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Antonia Statt,Alexander Winkler,Peter Virnau,Kurt Binderes spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces,

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J. Harting,F. Janoschek,B. Kaoui,T. Krüger,F. Toschies spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces,