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11 Sch??tt, Kristof T Machine Learning Meets Quantum Physics I09716 2020 eBook  
12 Shadbolt, Peter Complexity and Control in Quantum Photonics I09644 2016 eBook  
13 Smirnov, Boris M Global Atmospheric Phenomena Involving Water I09608 2020 eBook  
14 Kumar, Amit Novel Coronavirus 2019 I09596 2020 eBook  
15 Bercioux, Dario Topological Matter I09556 2018 eBook  
16 Liu, Lai Chung Chemistry in Action: Making Molecular Movies with Ultrafast Electron Diffraction and Data Science I09523 2020 eBook  
17 Civitarese, Osvaldo Methods in Statistical Mechanics I09517 2020 eBook  
18 Battimelli, Giovanni Computer Meets Theoretical Physics I09506 2020 eBook  
19 Solov???yov, Ilia A Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer I09337 2017 eBook  
20 Andreoni, Wanda Handbook of Materials Modeling I09207 2020 eBook  
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11.    
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TitleMachine Learning Meets Quantum Physics
Author(s)Sch??tt, Kristof T;Chmiela, Stefan;von Lilienfeld, O. Anatole;Tkatchenko, Alexandre;Tsuda, Koji;M??ller, Klaus-Robert
PublicationCham, 1. Imprint: Springer 2. Springer International Publishing, 2020.
DescriptionXVI, 467 p. 137 illus., 125 illus. in color : online resource
Abstract NoteDesigning molecules and materials with desired properties is an important prerequisite for advancing technology in our modern societies. This requires both the ability to calculate accurate microscopic properties, such as energies, forces and electrostatic multipoles of specific configurations, as well as efficient sampling of potential energy surfaces to obtain corresponding macroscopic properties. Tools that can provide this are accurate first-principles calculations rooted in quantum mechanics, and statistical mechanics, respectively. Unfortunately, they come at a high computational cost that prohibits calculations for large systems and long time-scales, thus presenting a severe bottleneck both for searching the vast chemical compound space and the stupendously many dynamical configurations that a molecule can assume. To overcome this challenge, recently there have been increased efforts to accelerate quantum simulations with machine learning (ML). This emerging interdisciplinary community encompasses chemists, material scientists, physicists, mathematicians and computer scientists, joining forces to contribute to the exciting hot topic of progressing machine learning and AI for molecules and materials. The book that has emerged from a series of workshops provides a snapshot of this rapidly developing field. It contains tutorial material explaining the relevant foundations needed in chemistry, physics as well as machine learning to give an easy starting point for interested readers. In addition, a number of research papers defining the current state-of-the-art are included. The book has five parts (Fundamentals, Incorporating Prior Knowledge, Deep Learning of Atomistic Representations, Atomistic Simulations and Discovery and Design), each prefaced by editorial commentary that puts the respective parts into a broader scientific context.
ISBN,Price9783030402457
Keyword(s)1. Chemistry, Physical and theoretical 2. EBOOK 3. EBOOK - SPRINGER 4. MACHINE LEARNING 5. Numerical and Computational Physics, Simulation 6. PHYSICS 7. QUANTUM PHYSICS 8. Theoretical and Computational Chemistry
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12.     
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TitleComplexity and Control in Quantum Photonics
Author(s)Shadbolt, Peter
PublicationCham, 1. Imprint: Springer 2. Springer International Publishing, 2016.
DescriptionXVIII, 208 p. 55 illus., 2 illus. in color : online resource
Abstract NoteThis work explores the scope and flexibility afforded by integrated quantum??photonics, both in terms of practical problem-solving, and for the pursuit of??fundamental science. The author demonstrates and fully characterizes a two-qubit quantum photonic chip, capable of arbitrary two-qubit state preparation. Making use of the unprecedented degree of reconfigurability afforded by this device, a novel variation on Wheeler???s delayed choice experiment is implemented, and a new technique to obtain nonlocal statistics without a shared reference frame is tested. Also presented is a new algorithm for quantum chemistry, simulating the helium hydride ion. Finally, multiphoton quantum interference in a large Hilbert space is demonstrated, and its implications for computational complexity are examined
ISBN,Price9783319215181
Keyword(s)1. Chemistry, Physical and theoretical 2. EBOOK 3. EBOOK - SPRINGER 4. QUANTUM COMPUTERS 5. Quantum computing 6. Quantum Information Technology, Spintronics 7. QUANTUM OPTICS 8. QUANTUM PHYSICS 9. SPINTRONICS 10. Theoretical and Computational Chemistry
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13.     
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TitleGlobal Atmospheric Phenomena Involving Water : Water Circulation, Atmospheric Electricity, and the Greenhouse Effect
Author(s)Smirnov, Boris M
PublicationCham, 1. Imprint: Springer 2. Springer International Publishing, 2020.
DescriptionIX, 219 p. 93 illus., 26 illus. in color : online resource
Abstract NoteThis book covers the role of water in global atmospheric phenomena, focussing on the physical processes involving water molecules and water microparticles. It presents the reader with a detailed look at some of the most important types of global atmospheric phenomena involving water, such as water circulation, atmospheric electricity and the greenhouse effect. Beginning with the cycle of water evaporation and condensation, and the important roles played by the nucleation and growth processes of water microdroplets, the book discusses atmospheric electricity as a secondary phenomenon of water circulation in the atmosphere, comprising a chain of processes involving water molecules and water microdroplets. Finally, the book discusses aspects of the molecular spectroscopy of greenhouse atmospheric components, showing how water molecules and water microdroplets give the main contribution to atmospheric emission in the infrared spectrum range. Featuring numerous didactic schematics and appendices detailing all necessary unit conversion factors, this book is useful to both active researchers and doctoral students working in the fields of atmospheric physics, climate science and molecular spectroscopy
ISBN,Price9783030580391
Keyword(s)1. Atomic, Molecular, Optical and Plasma Physics 2. ATOMS 3. Chemistry, Physical and theoretical 4. EBOOK 5. EBOOK - SPRINGER 6. INORGANIC CHEMISTRY 7. ORGANIC CHEMISTRY 8. PHYSICAL CHEMISTRY 9. PHYSICS 10. PLASMA (IONIZED GASES) 11. PLASMA PHYSICS 12. Theoretical and Computational Chemistry
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14.     
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TitleNovel Coronavirus 2019 : In-silico Vaccine Design and Drug Discovery
Author(s)Kumar, Amit;Saxena, Ajit Kumar;Lee, Gwo Giun (Chris);Kashyap, Amita;Jyothsna, G
PublicationSingapore, 1. Imprint: Springer 2. Springer Singapore, 2020.
DescriptionIX, 78 p. 83 illus., 51 illus. in color : online resource
Abstract NoteThis book highlights the genomic findings, observations, and analysis of DNA/RNA sequences and protein structure of the dreadful virus of this decade- COVID-19. The Corona group of viruses though known species, the strain that caused the Pandemic of 2019 is a completely new strain, belonging to the same corona family with a novel genetic make-up. This makes it a new pathogen which is causing the current outbreak leaving the global scientific community clueless of any therapeutic breakthrough. NCOV enjoys life threatening pathogenicity with mysterious genetic annotations. This book details and offers insights into its viral genetic arrangement, Virulence factors, probable mutations leading to the evolution of this new strain and more. It contains chapters on Virus evolutionary status and Genetic makeup leading to its pathogenicity which can be a new insight in understanding the nature of this clever microorganism and can pave way to the development of new drugs and Vaccines or a novel diagnostic approach for the early prognosis of the disease. A dedicated chapter on annotation of NCOV-19 virulence genes, translation of the genes to protein product, annotation of the antigenic sites on these proteins is also included. In all, this brief is a complete genomic annotation insight of NCOV-19 using AI, Data analytics and Bioinformatics analysis. In the current situation, this book is an extensive preliminary resource for Medical practitioners, Researchers, Academicians, Scientists, Biochemists, Bioinformaticians and other professionals interested in understanding the genetics of Novel Coronavirus 19, the best possible drug targets, ideal vaccine candidates and novel prognostic and diagnostic biomarkers
ISBN,Price9789811579189
Keyword(s)1. BIOINFORMATICS 2. Biological and Medical Physics, Biophysics 3. BIOLOGICAL PHYSICS 4. Biomedical engineering 5. Biomedical Engineering and Bioengineering 6. BIOPHYSICS 7. CHEMISTRY 8. Chemistry, Physical and theoretical 9. Chemistry/Food Science, general 10. EBOOK 11. EBOOK - SPRINGER 12. Health informatics 13. Theoretical and Computational Chemistry
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15.     
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TitleTopological Matter : Lectures from the Topological Matter School 2017
Author(s)Bercioux, Dario;Cayssol, J??r??me;Vergniory, Maia G;Reyes Calvo, M
PublicationCham, 1. Imprint: Springer 2. Springer International Publishing, 2018.
DescriptionXVI, 261 p. 79 illus., 68 illus. in color : online resource
Abstract NoteThis book covers basic and advanced aspects in the field of Topological Matter. The chapters are based on the lectures presented during the Topological Matter School 2017. It provides graduate level content introducing the basic concepts of the field, including an introductory session on group theory and topological classification of matter. Different topological phases such as Weyls semi-metals, Majoranas fermions and topological superconductivity are also covered. A review chapter on the major experimental achievements in the field is also provided. The book is suitable not only for master, graduate and young postdoctoral researchers, but also to senior scientists who want to acquaint themselves with the subject.
ISBN,Price9783319763880
Keyword(s)1. Characterization and Evaluation of Materials 2. Chemistry, Physical and theoretical 3. EBOOK 4. EBOOK - SPRINGER 5. MATERIALS SCIENCE 6. Nanoscale science 7. Nanoscale Science and Technology 8. NANOSCIENCE 9. Nanostructures 10. QUANTUM PHYSICS 11. SOLID STATE PHYSICS 12. Strongly Correlated Systems, Superconductivity 13. SUPERCONDUCTIVITY 14. SUPERCONDUCTORS 15. Theoretical and Computational Chemistry
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16.     
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TitleChemistry in Action: Making Molecular Movies with Ultrafast Electron Diffraction and Data Science
Author(s)Liu, Lai Chung
PublicationCham, 1. Imprint: Springer 2. Springer International Publishing, 2020.
DescriptionXX, 239 p. 110 illus., 106 illus. in color : online resource
Abstract NoteThe thesis provides the necessary experimental and analytical tools to unambiguously observe the atomically resolved chemical reactions. A great challenge of modern science has been to directly observe atomic motions during structural transitions, and while this was first achieved through a major advance in electron source brightness, the information content was still limited and new methods for image reconstruction using femtosecond electron diffraction methods were needed. One particular challenge lay in reconciling the innumerable possible nuclear configurations with the observation of chemical reaction mechanisms that reproducibly give the same kind of chemistry for large classes of molecules. The author shows that there is a simple solution that occurs during barrier crossing in which the highly anharmonic potential at that point in nuclear rearrangements couples high- and low-frequency vibrational modes to give highly localized nuclear motions, reducing hundreds of potential degrees of freedom to just a few key modes. Specific examples are given in this thesis, including two photoinduced phase transitions in an organic system, a ring closure reaction, and two direct observations of nuclear reorganization driven by spin transitions. The emerging field of structural dynamics promises to change the way we think about the physics of chemistry and this thesis provides tools to make it happen
ISBN,Price9783030548513
Keyword(s)1. Analytical chemistry 2. Atomic, Molecular, Optical and Plasma Physics 3. ATOMS 4. Chemistry, Physical and theoretical 5. CRYSTALLOGRAPHY 6. Crystallography and Scattering Methods 7. EBOOK 8. EBOOK - SPRINGER 9. PHYSICS 10. Theoretical and Computational Chemistry
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17.     
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TitleMethods in Statistical Mechanics : A Modern View
Author(s)Civitarese, Osvaldo;Gadella, Manuel
PublicationCham, 1. Imprint: Springer 2. Springer International Publishing, 2020.
DescriptionXI, 181 p. 3 illus., 2 illus. in color : online resource
Abstract NoteThis book presents a variety of techniques for tackling phenomena that are not amenable to the conventional approach based on the concept of probabilities. The methods described rely on the use of path integration, thermal Green functions, time-temperature propagators, Liouville operators, second quantization, and field correlators at finite density and temperature. Also exploring the statistical mechanics of unstable quantum systems, the book is intended as a supplementary or reference text for use in one-semester graduate courses on Quantum Mechanics, Thermodynamics, Electromagnetism, and Mathematical Methods in Physics.
ISBN,Price9783030536589
Keyword(s)1. Chemistry, Physical and theoretical 2. COMPLEX SYSTEMS 3. EBOOK 4. EBOOK - SPRINGER 5. Mathematical Methods in Physics 6. MATHEMATICAL PHYSICS 7. PHYSICS 8. SYSTEM THEORY 9. Theoretical and Computational Chemistry 10. Theoretical, Mathematical and Computational Physics 11. THERMODYNAMICS
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18.     
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TitleComputer Meets Theoretical Physics : The New Frontier of Molecular Simulation
Author(s)Battimelli, Giovanni;Ciccotti, Giovanni;Greco, Pietro
PublicationCham, 1. Imprint: Springer 2. Springer International Publishing, 2020.
DescriptionX, 206 p. 53 illus., 22 illus. in color : online resource
Abstract NoteThis book provides a vivid account of the early history of molecular simulation, a new frontier for our understanding of matter that was opened when the demands of theoretical physicists were met by the availability of the modern computers. Since their inception, electronic computers have enormously increased their performance, thus making possible the unprecedented technological revolution that characterizes our present times. This obvious technological advancement has brought with it a silent scientific revolution in the practice of theoretical physics. In particular, in the physics of matter it has opened up a direct route from the microscopic physical laws to observable phenomena. One can now study the time evolution of systems composed of millions of molecules, and simulate the behaviour of macroscopic materials and actually predict their properties. Molecular simulation has provided a new theoretical and conceptual tool that physicists could only dream of when the foundations of statistical mechanics were laid. Molecular simulation has undergone impressive development, both in the size of the scientific community involved and in the range and scope of its applications. It has become the ubiquitous workhorse for investigating the nature of complex condensed matter systems in physics, chemistry, materials and the life sciences. Yet these developments remain largely unknown outside the inner circles of practitioners, and they have so far never been described for a wider public. The main objective of this book is therefore to offer a reasonably comprehensive reconstruction of the early history of molecular simulation addressed to an audience of both scientists and interested non-scientists, describing the scientific and personal trajectories of the main protagonists and discussing the deep conceptual innovations that their work produced
ISBN,Price9783030393991
Keyword(s)1. Chemistry, Physical and theoretical 2. COMPUTER SIMULATION 3. Data-driven Science, Modeling and Theory Building 4. EBOOK 5. EBOOK - SPRINGER 6. ECONOPHYSICS 7. History and Philosophical Foundations of Physics 8. Numerical and Computational Physics, Simulation 9. PHYSICS 10. Popular Science in Physics 11. Simulation and Modeling 12. Sociophysics 13. Theoretical and Computational Chemistry
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19.     
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TitleMultiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer
Author(s)Solov???yov, Ilia A;Korol, Andrey V;Solov???yov, Andrey V
PublicationCham, 1. Imprint: Springer 2. Springer International Publishing, 2017.
DescriptionXV, 451 p. 209 illus., 202 illus. in color : online resource
Abstract NoteThis 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 results obtained. The book subsequently provides a systematic description of the capabilities of this universal and powerful software package within the framework of computational molecular science, and guides readers through its applications in numerous areas of research in bio- and chemical physics and material science ??? ranging from the nano- to the meso-scale. MBN Explorer is particularly suited to computing the system???s energy, to optimizing molecular structure, and to exploring the various facets of molecular and random walk dynamics. The package allows the use of a broad variety of interatomic potentials and can, e.g., be configured to select any subset of a molecular system as rigid fragments, whenever a significant reduction in the number of dynamical degrees of freedom is required for computational practicalities. MBN Studio enables users to easily construct initial geometries for the molecular, liquid, crystalline, gaseous and hybrid systems that serve as input for the subsequent simulations of their physical and chemical properties using MBN Explorer. Despite its universality, the computational efficiency of MBN Explorer is comparable to that of other, more specialized software packages, making it a viable multi-purpose alternative for the computational modeling of complex molecular systems. A number of detailed case studies presented in the second part of this book demonstrate MBN Explorer???s usefulness and efficiency in the fields of atomic clusters and nanoparticles, biomolecular systems, nanostructured materials, composite materials and hybrid systems, crystals, liquids and gases, as well as in providing modeling support for novel and emerging technologies. Last but not least, with the release of the 3rd edition of MBN Explorer in spring 2017, a free trial version will be available from the MBN Research Center website (mbnresearch.com)
ISBN,Price9783319560878
Keyword(s)1. Atomic, Molecular, Optical and Plasma Physics 2. ATOMS 3. Biological and Medical Physics, Biophysics 4. BIOLOGICAL PHYSICS 5. BIOPHYSICS 6. Chemistry, Physical and theoretical 7. COMPUTER SIMULATION 8. EBOOK 9. EBOOK - SPRINGER 10. MAGNETIC MATERIALS 11. MAGNETISM 12. Magnetism, Magnetic Materials 13. Numerical and Computational Physics, Simulation 14. PHYSICS 15. Simulation and Modeling 16. Theoretical and Computational Chemistry
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20.    
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TitleHandbook of Materials Modeling : Applications: Current and Emerging Materials
Author(s)Andreoni, Wanda;Yip, Sidney
PublicationCham, 1. Imprint: Springer 2. Springer International Publishing, 2020.
Description930 illus., 849 illus. in color. eReference : online resource
Abstract NoteThe Handbook of Materials Modeling, 2nd edition is a six-volume major reference serving a steadily growing community at the intersection of two mainstreams of global research: computational science and materials science and technology. This extensively expanded new edition reflects the significant developments in all aspects of computational materials research over the past decade, featuring progress in simulations at multiple scales and increasingly more realistic materials models. Thematically separated into two mutually dependent sets ??? ???Methods: Theory and Modeling (MTM)??? and ???Applications: Current and Emerging Materials (ACE)??? ??? the handbook runs the entire gamut from theory and methods to simulations and applications. Readers benefit from its in-depth coverage of a broad methodological spectrum extending from advanced atomistic simulations of rare events to data-driven artificial intelligence strategies for materials informatics in the set MTM, as well as forefront emphasis on materials of far-ranging societal importance such as photovoltaics and energy-relevant oxides, and cutting-edge applications to materials for spintronic devices, graphene, cement, and glasses in the set ACE. The thorough, interconnected coverage of methods and applications, together with a line-up of internationally acclaimed editors and authors, will ensure the Handbook of Material Modeling???s standing as an enduring source of learning and inspiration for a global community of computational materials scientists.
ISBN,Price9783319446806
Keyword(s)1. Chemistry, Physical and theoretical 2. CONDENSED MATTER 3. CONDENSED MATTER PHYSICS 4. EBOOK 5. EBOOK - SPRINGER 6. MECHANICS 7. Mechanics, Applied 8. NANOTECHNOLOGY 9. Numerical and Computational Physics, Simulation 10. PHYSICS 11. Solid Mechanics 12. Theoretical and Computational Chemistry
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