| Document Type
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BL
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| Record Number
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991524
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| Doc. No
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b745894
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| Main Entry
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Jensen, Frank.
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| Title & Author
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Introduction to computational chemistry /\ Frank Jensen.
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| Publication Statement
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Chichester ;New York :: Wiley,, ©1999.
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| Page. NO
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xvi, 429 pages :: illustrations ;; 26 cm
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| ISBN
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0471980854
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: 0471984256
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: 9780471980858
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: 9780471984252
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| Bibliographies/Indexes
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Includes bibliographical references and index.
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| Contents
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Force Field Methods -- Electronic Structure Methods -- Electron Correlation Methods -- Basis Sets -- Density Functional Theory -- Valence Bond Methods -- Relativistic Methods -- Wave Function Analysis -- Molecular Properties -- Illustrating the Concepts -- Transition State Theory and Statistical Mechanics -- Change of Coordinate System -- Optimization Techniques -- Qualitative Theories -- Simulations, Time-dependent Methods and Solvation Models -- Concluding Remarks -- Appendices -- Index.
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| Abstract
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Computational chemistry is a rapidly emerging and developing area, combining theoretical models with computers to investigate a variety of chemical phenomena Increasingly applied throughout chemistry, computational methods are becoming an integral part of modern chemical research Introduction to Computational Chemistry provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to sophisticated quantum models Although the main focus is on molecular structures and energetics, subjects such as molecular properties, dynamical aspects, relativistic methods and qualitative models are also covered.
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| Subject
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Chemistry, Physical and theoretical-- Data processing.
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Chemistry, Physical and theoretical-- Mathematics.
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| Subject
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35.11 quantum chemistry, chemical bonds.
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Chemistry-- Data processing.
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Chemistry-- Mathematics.
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Chemistry, Physical and theoretical-- Data processing.
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Chemistry, Physical and theoretical-- Mathematics.
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Chimie physique et théorique-- Informatique.
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Chimie physique et théorique-- Mathématiques.
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Chimie physique et théorique-- Modèles mathématiques.
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Chimie physique et théorique-- Simulation par ordinateur.
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| Subject
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Chimie-- Informatique.
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| Subject
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Computacao aplicada a quimica.
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Computational chemistry
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Computational chemistry.
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Computational chemistry.
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Elektronenbanen.
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| Subject
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Elektronenstructuur.
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| Subject
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Moleculaire dynamica.
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| Subject
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Simulatiemodellen.
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| Dewey Classification
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541/.0285
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| LC Classification
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QD455.3.E4J46 1999
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| NLM classification
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35.11bcl
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CHE 020fstub
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CHE 150fstub
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VC 6100rvk
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| Parallel Title
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Computational chemistry
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