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  • Quantum Simulations of Materials and Biological Systems

    Series series Chemistry and Material Science (R0)
    Quantum Simulations of Materials and Biological Systems features contributions from leading world experts in the fields of density functional theory (DFT) and its applications to material and biological systems.The recent developments of correlation functionals, implementations of Time-dependent algorithm into DFTB+ method are presented. The applications of DFT method to large materials and ... Read more

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  • The Fundamentals of Atomic and Molecular Physics

    Series series Physics and Astronomy (R0)
    The Fundamentals of Atomic and Molecular Physics is intended as an introduction to the field for advanced undergraduates who have taken quantum mechanics. Each chapter builds upon the previous, using the same tools and methods throughout. As the students progress through the book, their ability to use these tools will steadily increase, along with their confidence in their efficacy. The book ... Read more

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  • Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer

    Series series Physics and Astronomy (R0)
    This book introduces readers to MesoBioNano (MBN) Explorer – a multi-purpose software package designed to model molecular systems at various levels of size and complexity. In addition, it presents a specially designed multi-task toolkit and interface – the MBN Studio – which enables the set-up of input files, controls the simulations, and supports the subsequent visualization and analysis of the ... Read more

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  • Electrokinetics in Microfluidics

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    Series Book 2 - Interface Science and Technology
    A lab-on-a-chip device is a microscale laboratory on a credit-card sized glass or plastic chip with a network of microchannels, electrodes, sensors and electronic circuits.These labs on a chip can duplicate the specialized functions as performed by their room-sized counterparts, such as clinical diagnoses, PCR and electrophoretic separation. The advantages of these labs on a chip include ... Read more

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  • Total Synthesis of Plakortide E and Biomimetic Synthesis of Plakortone B

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    Series series Chemistry and Material Science (R0)
    In his thesis, Xiaoyu Sun conducts the first total synthesis of all possible stereoisomers of plakortide E and also confirms the absolute configuration of natural plakortide E. Xiaoyu Sun subsequently converts Plakortide E methyl ester to plakortone B in a biomimetic conversion. Construction and functionalization of cyclic peroxides are notoriously difficult due to the very low O-O bond ... Read more

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  • Tensors for Physics

    Series series Physics and Astronomy (R0)
    This book presents the science of tensors in a didactic way. The various types and ranks of tensors and the physical basis is presented. Cartesian Tensors are needed for the description of directional phenomena in many branches of physics and for the characterization the anisotropy of material properties. The first sections of the book provide an introduction to the vector and tensor algebra and ... Read more

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  • Complexity in Chemistry and Beyond: Interplay Theory and Experiment

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    Series series Springer Nature Proceedings excluding Computer Science
    Complexity occurs in biological and synthetic systems alike. This general phenomenon has been addressed in recent publications by investigators in disciplines ranging from chemistry and biology to psychology and philosophy. Studies of complexity for molecular scientists have focussed on breaking symmetry, dissipative processes, and emergence. Investigators in the social and medical sciences have ... Read more

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  • Molecular Symmetry, Super-Rotation, and Semiclassical Motion

    New Ideas for Solving Old Problems

    Series series Physics and Astronomy (R0)
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  • Computational Methods for Physicists

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    Series series Physics and Astronomy (R0)
    This dissertation contributes to the understanding of fundamental issues in the highly interdisciplinary field of colloidal science. Beyond colloid science, the system also serves as a model for studying interactions in biological matter.This work quantitatively investigated the scaling laws of the characteristic lengths of the structuring of colloidal dispersions and tested the generality of ... Read more

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  • High Performance Computing in Science and Engineering ‘14

    Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2014

    Series series Springer Nature Proceedings excluding Computer Science
    This book presents the state-of-the-art in supercomputer simulation. It includes the latest findings from leading researchers using systems from the High Performance Computing Center Stuttgart (HLRS). The reports cover all fields of computational science and engineering ranging from CFD to computational physics and from chemistry to computer science with a special emphasis on industrially relevant ... Read more

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