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Computational Modelling of Nanoparticles highlights recent advances in the power and versatility of computational modelling, experimental techniques, and how new progress has opened the door to a more detailed and comprehensive understanding of the world of nanomaterials. Nanoparticles, having dimensions of 100 nanometers or less, are increasingly being used in applications in medicine, materials and manufacturing, and energy. Spanning the smallest sub-nanometer nanoclusters to nanocrystals with diameters of 10s of nanometers, this book provides a state-of-the-art overview on how computational modelling can provide, often otherwise unobtainable, insights into nanoparticulate structure and pr...
We worked on different magnetic molecules containing 3d and 4f magnetic centers. Their growth on metallic surfaces, topographies, spin states, magnetic properties and electron transport were locally investigated by using scanning tunneling microscopy (STM) at temperatures down to 30mK. The main achievement of this dissertation reveals the abrupt switching of crystal fields during formation of molecular contacts.
Have you ever puzzled over how to perform Boolean logic at the atomic scale? Or wondered how you can carry out more general calculations in one single molecule or using a surface dangling bond atomic scale circuit? This volume gives you an update on the design of single molecule devices, such as recitfiers, switches and transistors, more advanced semi-classical and quantum boolean gates integrated in a single molecule or constructed atom by atom on a passivated semi-conductor surface and describes their interconnections with adapted nano-scale wiring. The main contributors to the field of single molecule logic gates and surface dangling bond atomic scale circuits theory and design, were brought together for the first time to contribute on topics such as molecule circuits, surface dangling bond circuits, quantum controlled logic gates and molecular qubits. Contributions in this volume originate from the Barcelona workshop of the AtMol conference series, held from January 12-13 2012.
This volume contains the proceedings of a conference on laboratory astrophysics, which gathered a broad interdisciplinary community of astrophysicists, physicists, chemists, and geophysicists. It provides an update on outstanding results in this research field, the presentation of new laboratory developments, and the recent and expected to come space missions and other astronomical observatories with their specific needs for laboratory and theoretical studies.​Understanding the interplay between dust, ice, and gas during the star lifecycle as well as in planet forming regions and the Solar System is a vast topic in relation with space exploration and astronomical observations. It also strongly relies on laboratory astrophysics activities and chemical modelling in order to simulate the formation and evolution of matter in space. This book provides researchers and graduate students with a valuable account of the current state of this fascinating discipline.
The field of atomic clusters continues to attract great interest amongst physicists and chemists alike. This is in part due to their intrinsic properties and potential industrial applications. The first part of Binary Clusters is devoted to recent developments in experimental techniques, the second part covers a variety of theoretical approaches. Different theoretical methods based on group/graph theories and quantum chemical computational methods as well as various spectroscopy techniques (such as mass, laser, infrared, photoelectron etc.) are applied to the determination of the existence of geometrical and electronic structures, chemical bonding phenomena, and the thermodynamic stabilities of several classes of binary clusters. All chapters within this review volume have been contributed by experts in chemistry, physics, and material sciences based at the University of Leuven, Belgium. This book is aimed at professionals and students working in cluster science.
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Computational Modeling of Inorganic Nanomaterials provides an accessible, unified introduction to a variety of methods for modeling inorganic materials as their dimensions approach the nanoscale. With contributions from a team of international experts, the book guides readers on choosing the most appropriate models and methods for studying the stru