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Record Nr. |
UNINA9910830176203321 |
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Autore |
Young David C. <1964-> |
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Titolo |
Computational chemistry [[electronic resource] ] : a practical guide for applying techniques to real-world problems / / David C. Young |
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Pubbl/distr/stampa |
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ISBN |
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1-280-54168-7 |
9786610541683 |
0-470-88008-2 |
0-471-45843-0 |
0-471-22065-5 |
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Descrizione fisica |
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1 online resource (408 p.) |
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Disciplina |
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Soggetti |
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Chemistry - Computer simulation |
Chemistry - Data processing |
Chemistry - Mathematics |
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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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Nota di bibliografia |
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Includes bibliographical references and index. |
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Nota di contenuto |
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CONTENTS; PREFACE; ACKNOWLEDGMENTS; SYMBOLS USED IN THIS BOOK; 1. Introduction; 1.1 Models, Approximations, and Reality; 1.2 How Computational Chemistry Is Used; Bibliography; Part I. BASIC TOPICS; 2. Fundamental Principles; 2.1 Energy; 2.2 Electrostatics; 2.3 Atomic Units; 2.4 Thermodynamics; 2.5 Quantum Mechanics; 2.6 Statistical Mechanics; Bibliography; 3. Ab initio Methods; 3.1 Hartree-Fock Approximation; 3.2 Correlation; 3.3 Möller-Plesset Perturbation Theory; 3.4 Configuration Interaction; 3.5 Multi-configurational Self-consistent Field; 3.6 Multi-reference Configuration Interaction |
3.7 Coupled Cluster3.8 Quantum Monte Carlo Methods; 3.9 Natural Orbitals; 3.10 Conclusions; Bibliography; 4. Semiempirical Methods; 4.1 Hückel; 4.2 Extended Hückel; 4.3 PPP; 4.4 CNDO; 4.5 MINDO; 4.6 MNDO; 4.7 INDO; 4.8 ZINDO; 4.9 SINDO1; 4.10 PRDDO; 4.11 AMI; 4.12 PM3; 4.13 PM3/TM; 4.14 Fenske-Hall Method; 4.15 TNDO; 4.16 SAM1; 4.17 Gaussian Theory; 4.18 Recommendations; Bibliography; 5. Density Functional Theory; 5.1 Basic Theory; 5.2 Linear Scaling Techniques; 5.3 |
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Practical Considerations; 5.4 Recommendations; Bibliography; 6. Molecular Mechanics; 6.1 Basic Theory; 6.2 Existing Force Fields |
6.3 Practical Considerations6.4 Recommendations; Bibliography; 7. Molecular Dynamics and Monte Carlo Simulations; 7.1 Molecular Dynamics; 7.2 Monte Carlo Simulations; 7.3 Simulation of Molecules; 7.4 Simulation of Liquids; 7.5 Practical Considerations; Bibliography; 8. Predicting Molecular Geometry; 8.1 Specifying Molecular Geometry; 8.2 Building the Geometry; 8.3 Coordinate Space for Optimization; 8.4 Optimization Algorithm; 8.5 Level of Theory; 8.6 Recommendations; Bibliography; 9. Constructing a Z-Matrix; 9.1 Z-Matrix for a Diatomic Molecule; 9.2 Z-Matrix for a Polyatomic Molecule |
9.3 Linear Molecules9.4 Ring Systems; Bibliography; 10. Using Existing Basis Sets; 10.1 Contraction Schemes; 10.2 Notation; 10.3 Treating Core Electrons; 10.4 Common Basis Sets; 10.5 Studies Comparing Results; Bibliography; 11. Molecular Vibrations; 11.1 Harmonic Oscillator Approximation; 11.2 Anharmonic Frequencies; 11.3 Peak Intensities; 11.4 Zero-point Energies and Thermodynamic Corrections; 11.5 Recommendations; Bibliography; 12. Population Analysis; 12.1 Mulliken Population Analysis; 12.2 Löwdin Population Analysis; 12.3 Natural Bond-Order Analysis; 12.4 Atoms in Molecules |
12.5 Electrostatic Charges12.6 Charges from Structure Only; 12.7 Recommendations; Bibliography; 13. Other Chemical Properties; 13.1 Methods for Computing Properties; 13.2 Multipole Moments; 13.3 Fermi Contact Density; 13.4 Electronic Spatial Extent and Molecular Volume; 13.5 Electron Affinity and lonization Potential; 13.6 Hyperfine Coupling; 13.7 Dielectric Constant; 13.8 Optical Activity; 13.9 Biological Activity; 13.10 Boiling Point and Melting Point; 13.11 Surface Tension; 13.12 Vapor Pressure; 13.13 Solubility; 13.14 Diffusivity; 13.15 Visualization; 13.16 Conclusions; Bibliography |
14. The Importance of Symmetry |
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Sommario/riassunto |
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A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems.Provides nonmathematical explanations of advanced topics in computational chemistry.Focuses on when and how to apply different computational techniques.Addresses computational chemistry connections to biochemical systems and polymers.Provides a prioritized list of methods for attacking difficult computational chemistry problems, and compares advantages and disadvantages of various approximation techniques.<li |
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2. |
Record Nr. |
UNINA9910484776403321 |
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Titolo |
Intelligent Media Technology for Communicative Intelligence : Second International Workshop, IMTCI 2004, Warsaw, Poland, September 13-14, 2004. Revised Selected Papers / / edited by Leonard Bolc, Zbigniew Michalewicz, Toyoaki Nishida |
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Pubbl/distr/stampa |
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Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2005 |
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ISBN |
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9783540317388 |
3540317384 |
9783540290353 |
3540290354 |
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Edizione |
[1st ed. 2005.] |
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Descrizione fisica |
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1 online resource (X, 259 p.) |
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Collana |
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Lecture Notes in Artificial Intelligence, , 2945-9141 ; ; 3490 |
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Altri autori (Persone) |
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BolcLeonard <1934-> |
MichalewiczZbigniew |
NishidaT (Toyoaki) |
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Disciplina |
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Soggetti |
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Artificial intelligence |
User interfaces (Computer systems) |
Human-computer interaction |
Application software |
Information storage and retrieval systems |
Multimedia systems |
Artificial Intelligence |
User Interfaces and Human Computer Interaction |
Computer and Information Systems Applications |
Information Storage and Retrieval |
Multimedia Information Systems |
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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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Nota di bibliografia |
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Includes bibliographical references and index. |
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Nota di contenuto |
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Design Intelligent Web Applications Using Web Modelling Language (WebML) -- Text Understanding for Conversational Agent -- Calculus with Fuzzy Numbers -- Intelligent Data Integration Middleware Based on Updateable Views -- Real Terrain Visualisation on the Basis of GIS |
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Data -- Reliable Data Acquisition Systems for Robotics and Multimedia Applications -- Multi-level Annotation in SpeeCon Polish Speech Database -- Intelligent Content Extraction from Polish Medical Reports -- The Explanatory Experiment for Evaluation of SPOC System from Contents Creators’ Perspective -- Enriching Agent Animations with Gestures and Highlighting Effects -- Towards Intelligent Media Technology for Communicative Intelligence -- Toward Enhancing User Involvement via Empathy Channel in Human-Computer Interface Design -- Named-Entity Recognition for Polish with SProUT -- A Survey of Recent Results on Spatial Reasoning via Rough Inclusions -- Smart Sensor Mesh: Intelligent Sensor Clusters Configuration and Location Discovery for Collaborative Information Processing -- Towards 3D Face Model from 2D View -- Intelligent Content Production for a Virtual Speaker -- Facilitating Understanding for Children by Translating Web Contents into a Storybook -- Collage of Video and Sound for Raising the Awareness of Situated Conversations -- Dialogue Processing Memory for Incident Solving in Man-Machine Dialogue -- Forecasting with a Dynamic Window of Time:The DyFor Genetic Program Model -- A Question Answer System Using Mails Posted to a Mailing List -- Towards Extracting Emotions from Music -- Do We Need Automatic Indexing of Musical Instruments? -- Mobile Agents: Preserving Privacy and Anonymity. |
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Sommario/riassunto |
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The 2nd Workshop on Intelligent Media Technology for Communicative Intelligence commemorating the 10th anniversary of the Polish-Japanese Institute of Information Technology in Warsaw aimed to explore the current research topics in the ?eld of int- ligent media technologies for communicative intelligence. Communicative intelligence represents a new challenge towards building a sup- intelligence on the ubiquitous global network by accumulating a huge amount of - man andknowledgeresources.The term "communicativeintelligence"re?ects the view that communication is at the very core of intelligence and its creation. Communication permits novel ideas to emerge from intimate interactions by multiple agents, ranging from collaboration to competition. The recent advance of information and commu- cation technologies has established an information infrastructure that allows humans and artifacts to communicate with each other beyond space and time. It enables us to advance a step further to realize a communicative intelligence with many fruitful applications. Intelligentmediatechnologiesattempttocaptureandaugmentpeople’scommuni- tive activities by embedding computers into the environment to enhance interactions in an unobtrusive manner. The introduction of embodied conversational agents that might mediate conversations among people in a social context is the next step in the p- cess. The scope of intelligent media technologies includes design and development of intelligent supports for content production, distribution, and utilization, since rich c- tent is crucial for communication in many applications. The promising applications of intelligence media technologies include e-learning, knowledge management systems, e-democracy, and other communication-intensivesubject domains. |
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