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1. |
Record Nr. |
UNINA9910140766603321 |
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Titolo |
Computational spectroscopy [[electronic resource] ] : methods, experiments and applications / / edited by Jorg Grunenberg |
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Pubbl/distr/stampa |
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Weinheim, : Wiley-VCH |
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Chichester, : John Wiley [distributor], c2010 |
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ISBN |
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3-527-64362-1 |
1-282-84956-5 |
9786612849565 |
3-527-63327-8 |
3-527-63328-6 |
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Edizione |
[4th ed.] |
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Descrizione fisica |
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1 online resource (434 p.) |
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Altri autori (Persone) |
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Disciplina |
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Soggetti |
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Molecular spectroscopy - Data processing |
Spectrum analysis - Data processing |
Electronic books. |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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Note generali |
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Description based upon print version of record. |
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Nota di bibliografia |
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Includes bibliographical references and index. |
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Nota di contenuto |
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Computational Spectroscopy: Methods, Experiments and Applications; Contents; Preface; List of Contributors; 1 Concepts in Computational Spectrometry: the Quantum and Chemistry; 1.1 Introduction; 1.2 Quantum Laws, or the Laws of Discreteness; 1.3 Quantum Theories of a Harmonic Oscillator; 1.3.1 Matrix Mechanics; 1.3.2 Wave Mechanics; 1.3.3 Dirac.s Operators for Creation and Destruction; 1.3.4 Discussion of Quantum Theories in Relation to an Harmonic Oscillator; 1.4 Diatomic Molecule as Anharmonic Oscillator; 1.5 Quantum Mechanics and Molecular Structure; 1.6 Conclusions; References |
2 Computational NMR Spectroscopy2.1 Introduction; 2.2 NMR Properties; 2.3 Chemical Shifts; 2.4 NICS and Aromaticity; 2.5 Spin-Spin Coupling Constants; 2.6 Solvent Effects; 2.7 Conclusions; 2.8 The Problem of the Error in Theoretical Calculations of Chemical Shifts and Coupling Constants; References; 3 Calculation of Magnetic Tensors and EPR Spectra for Free Radicals in Different Environments; 3.1 Introduction; 3.2 The General Model; 3.3 Spin Hamiltonian, g-Tensor, |
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Hyperfine Coupling Constants, and Zero-Field Splitting; 3.3.1 The Spin Hamiltonian; 3.3.2 Electronic Structure Theory |
3.3.3 Additional Terms in the Hamiltonian3.3.4 Linear Response Theory; 3.3.5 Linear Response Equations for Spin Hamiltonian Parameters; 3.3.6 Computational Aspects: Functionals and Basis Sets; 3.4 Stereoelectronic, Environmental, and Dynamical Effects; 3.4.1 Structures and Magnetic Parameters; 3.4.2 Environmental Effects; 3.4.3 Short-Time Dynamical Effects; 3.5 Line Shapes; 3.6 Concluding Remarks; References; 4 Generalization of the Badger Rule Based on the Use of Adiabatic Vibrational Modes; 4.1 Introduction; 4.2 Applicability of Badger-Type Relationships in the Case of Diatomic Molecules |
4.3 Dissection of a Polyatomic Molecule into a Collection of Quasi-Diatomic Molecules: Local Vibrational Modes4.3.1 Localized Vibrational Modes; 4.3.2 The Adiabatic Internal Coordinate Modes; 4.3.3 Properties of Adiabatic Internal Coordinate Modes; 4.3.4 Characterization of Normal Modes in Terms of AICoMs; 4.3.5 Advantages of AICoMs; 4.4 Local Mode Properties Obtained from Experiment; 4.4.1 Isolated Stretching Modes; 4.4.2 Local Mode Frequencies from Overtone Spectroscopy; 4.4.3 Local Mode Information via an Averaging of Frequencies: Intrinsic Frequencies; 4.4.4 Compliance Force Constants |
4.5 Badger-type Relationships for Polyatomic Molecules4.6 Conclusions; References; 5 The Simulation of UV-Vis Spectroscopy with Computational Methods; 5.1 Introduction; 5.2 Quantum Mechanical Methods; 5.3 Modeling Solvent Effects; 5.4 Toward the Simulation of UV-Vis Spectra; 5.5 Some Numerical Examples; 5.6 Conclusions and Perspectives; References; 6 Nonadiabatic Calculation of Dipole Moments; 6.1 Introduction; 6.2 The Molecular Hamiltonian; 6.3 Symmetry; 6.4 The Hellmann-Feynman Theorem; 6.5 The Born-Oppenheimer Approximation; 6.6 Interaction between a Molecule and an External Field |
6.7 Experimental Measurements of Dipole Moments |
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Sommario/riassunto |
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Unique in its comprehensive coverage of not only theoretical methods but also applications in computational spectroscopy, this ready reference and handbook compiles the developments made over the last few years, from single molecule studies to the simulation of clusters and the solid state, from organic molecules to complex inorganic systems and from basic research to commercial applications in the area of environment relevance. In so doing, it covers a multitude of apparatus-driven technologies, starting with the common and traditional spectroscopic methods, more recent developments (THz) |
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2. |
Record Nr. |
UNINA9910555010703321 |
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Autore |
Tang Jiangjun |
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Titolo |
Simulation and Computational Red Teaming for Problem Solving / / Jiangjun Tang, George Leu, Hussein A. Abbass |
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Pubbl/distr/stampa |
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Hoboken : , : Wiley, , c2020 |
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[Piscataqay, New Jersey] : , : IEEE Xplore, , [2019] |
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ISBN |
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1-119-52720-1 |
1-119-52718-X |
1-119-52710-4 |
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Descrizione fisica |
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1 online resource (493 pages) |
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Collana |
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IEEE Press Series on Computational Intelligence Ser. |
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Altri autori (Persone) |
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AbbassHussein A |
LeuGeorge |
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Disciplina |
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Soggetti |
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Problem solving |
Simulation methods |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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Note generali |
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13.4 COMPUTATIONAL RED TEAMING PURPOSES |
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Nota di bibliografia |
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Includes bibliographical references and index. |
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Nota di contenuto |
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Intro; TITLE PAGE; COPYRIGHT PAGE; CONTENTS; LIST OF FIGURES; LIST OF TABLES; PREFACE; PART I ON PROBLEM SOLVING, COMPUTATIONAL RED TEAMING, AND SIMULATION; CHAPTER 1 PROBLEM SOLVING, SIMULATION, AND COMPUTATIONAL RED CHAPTER 1 PROBLEM SOLVING, SIMULATION, AND COMPUTATIONAL RED TEAMING; 1.1 INTRODUCTION; 1.2 PROBLEM SOLVING; 1.3 COMPUTATIONAL RED TEAMING AND SELF-'VERIFICATION AND VALIDATION'; CHAPTER 2 INTRODUCTION TO FUNDAMENTALS OF SIMULATION; 2.1 INTRODUCTION; 2.2 SYSTEM; 2.3 CONCEPTS IN SIMULATION; 2.4 SIMULATION TYPES; 2.5 TOOLS FOR SIMULATION; 2.6 CONCLUSION |
PART II BEFORE SIMULATION STARTSCHAPTER 3 THE SIMULATION PROCESS; 3.1 INTRODUCTION; 3.2 DEFINE THE SYSTEM AND ITS ENVIRONMENT; 3.3 BUILD A MODEL; 3.4 ENCODE A SIMULATOR; 3.5 DESIGN SAMPLING MECHANISMS; 3.6 RUN SIMULATOR UNDER DIFFERENT SAMPLES; 3.7 SUMMARISE RESULTS; 3.8 MAKE A RECOMMENDATION; 3.9 AN EVOLUTIONARY APPROACH; 3.10 A BATTLE SIMULATION BY LANCHESTER SQUARE LAW; CHAPTER 4 SIMULATION WORLDVIEW AND CONFLICT RESOLUTION; 4.1 SIMULATION |
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WORLDVIEW; 4.2 SIMULTANEOUS EVENTS AND CONFLICTS IN SIMULATION; 4.3 PRIORITY QUEUE AND BINARY HEAP; 4.4 CONCLUSION |
CHAPTER 5 THE LANGUAGE OF ABSTRACTION AND REPRESENTATION5.1 INTRODUCTION; 5.2 INFORMAL REPRESENTATION; 5.3 SEMI-FORMAL REPRESENTATION; 5.4 FORMAL REPRESENTATION; 5.5 FINITE-STATE MACHINE; 5.6 ANT IN MAZE MODELLED BY FINITE-STATE MACHINE; 5.7 CONCLUSION; CHAPTER 6 EXPERIMENTAL DESIGN; 6.1 INTRODUCTION; 6.2 FACTOR SCREENING; 6.3 METAMODEL AND RESPONSE SURFACE; 6.4 INPUT SAMPLING; 6.5 OUTPUT ANALYSIS; 6.6 CONCLUSION; PART III SIMULATION METHODOLOGIES; CHAPTER 7 DISCRETE EVENT SIMULATION; 7.1 DISCRETE EVENT SYSTEMS; 7.2 DISCRETE EVENT SIMULATION; 7.3 CONCLUSION; CHAPTER 8 DISCRETE TIME SIMULATION |
8.1 INTRODUCTION8.2 DISCRETE TIME SYSTEM AND MODELLING; 8.3 SAMPLE PATH; 8.4 DISCRETE TIME SIMULATION AND DISCRETE EVENT SIMULATION; 8.5 A CASE STUDY: CAR-FOLLOWING MODEL; 8.6 CONCLUSION; CHAPTER 9 CONTINUOUS SIMULATION; 9.1 CONTINUOUS SYSTEM; 9.2 CONTINUOUS SIMULATION; 9.3 NUMERICAL SOLUTION TECHNIQUES FOR CONTINUOUS SIMULATION; 9.4 SYSTEM DYNAMICS APPROACH; 9.5 COMBINED DISCRETE-CONTINUOUS SIMULATION; 9.6 CONCLUSION; CHAPTER 10 AGENT-BASED SIMULATION; 10.1 INTRODUCTION; 10.2 AGENT-BASED SIMULATION; 10.3 EXAMPLES OF AGENT-BASED SIMULATION; 10.4 CONCLUSION |
PART IV SIMULATION AND COMPUTATIONAL RED TEAMING SYSTEMSCHAPTER 11 KNOWLEDGE ACQUISITION; 11.1 INTRODUCTION; 11.2 AGENT-ENABLED KNOWLEDGE ACQUISITION: CORE PROCESSES; 11.3 HUMAN AGENTS; 11.4 HUMAN-INSPIRED AGENTS; 11.5 MACHINE AGENTS; 11.6 SUMMARY DISCUSSION AND PERSPECTIVES ON KNOWLEDGE ACQUISITION; CHAPTER 12 COMPUTATIONAL INTELLIGENCE; 12.1 INTRODUCTION; 12.2 EVOLUTIONARY COMPUTATION; 12.3 ARTIFICIAL NEURAL NETWORKS; 12.4 CONCLUSION; CHAPTER 13 COMPUTATIONAL RED TEAMING; 13.1 INTRODUCTION; 13.2 COMPUTATIONAL RED TEAMING: THE CHALLENGE LOOP; 13.3 COMPUTATIONAL RED TEAMING OBJECTS |
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Sommario/riassunto |
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AN AUTHORITATIVE GUIDE TO COMPUTER SIMULATION GROUNDED IN A MULTI-DISCIPLINARY APPROACH FOR SOLVING COMPLEX PROBLEMS Simulation and Computational Red Teaming for Problem Solving offers a review of computer simulation that is grounded in a multi-disciplinary approach. The authors present the theoretical foundations of simulation and modeling paradigms from the perspective of an analyst. The book provides the fundamental background information needed for designing and developing consistent and useful simulations. In addition to this basic information, the authors explore several advanced topics. The book's advanced topics demonstrate how modern artificial intelligence and computational intelligence concepts and techniques can be combined with various simulation paradigms for solving complex and critical problems. Authors examine the concept of Computational Red Teaming to reveal how the combined fundamentals and advanced techniques are used successfully for solving and testing complex real-world problems. This important book: . Demonstrates how computer simulation and Computational Red Teaming support each other for solving complex problems. Describes the main approaches to modeling real-world phenomena and embedding these models into computer simulations. Explores how a number of advanced artificial intelligence and computational intelligence concepts are used in conjunction with the fundamental aspects of simulation Written for researchers and students in the computational modelling and data analysis fields, Simulation and Computational Red Teaming for Problem |
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Solving covers the foundation and the standard elements of the process of building a simulation and explores the simulation topic with a modern research approach. |
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3. |
Record Nr. |
UNINA9910891859303321 |
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Titolo |
Annual Report / Aachener Verfahrenstechnik, RWTH |
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Pubbl/distr/stampa |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Periodico |
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