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170612s2017 ne o 000 0 eng d |
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|d OPELS
|d OCLCF
|d IDEBK
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|a 1002108983
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|a 9780444639448
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|z (OCoLC)1002108983
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|a 542.85
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|a Annual reports in computational chemistry.
|n Volume 13 /
|c edited by David A. Dixon.
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| 264 |
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|a Amsterdam :
|b Elsevier,
|c 2017.
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| 300 |
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|a 1 online resource.
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|a text
|b txt
|2 rdacontent
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|a computer
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|2 rdamedia
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|a online resource
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|a Annual Reports in Computational Chemistry ;
|v Volume 13
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|a Owing to Legal Deposit regulations this resource may only be accessed from within National Library of Scotland. For more information contact enquiries@nls.uk.
|5 StEdNL
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|a CIP data; resource not viewed.
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|a Front Cover; Annual Reports in Computational Chemistry; Copyright; Contents; Contributors; Preface; Section A: Quantum Chemistry -- Weak and Non-Bonded Interactions; Chapter One: Benchmark Databases of Intermolecular Interaction Energies: Design, Construction, and Significance; 1. Introduction; 2. Computing Accurate Interaction Energies; 2.1. Leading Term: Frozen-Core CCSD(T); 2.1.1. CBS Extrapolation; 2.1.2. Bond Functions; 2.1.3. Explicitly Correlated CCSD(T); 2.1.4. CCSD(T) Benchmarks for Large Systems; 2.2. Coupled-Cluster Terms Beyond CCSD(T); 2.3. Other Corrections.
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|a 2.3.1. Core-Core and Core-Valence Correlation2.3.2. Relativistic and QED Effects; 2.3.3. Diagonal Born-Oppenheimer Correction; 2.3.4. Molecular Clusters and Many-Body Interactions; 2.3.5. Beyond Interaction Energies: Monomer Deformation and Zero-Point Energy; 3. The Design of Benchmark Databases; 3.1. Diversity of the Benchmark Set; 3.2. Assessing Performance Over a Database: Statistical Measures; 3.3. Interaction Energies of Dimers; 3.4. Binding Energies of Clusters; 4. Applications of Benchmark Noncovalent Databases; 4.1. Assessing and Improving DFT-Based Approaches.
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|a 4.2. Assessing and Improving Wavefunction-Based Approaches4.3. Assessment and Development of Semiempirical and Empirical Approaches; 5. Summary and Outlook; Acknowledgments; References; Chapter Two: Dissociation in Binary Acid/Base Clusters: An Examination of Inconsistencies Introduced Into the Many-Body E ... ; 1. Introduction; 1.1. Background; 1.2. A Simple Illustration With the Hydrogen Fluoride Tetramer; 1.3. Overview; 2. Computational Details; 3. Results and Discussion; 3.1. (HF)4; 3.2. (HF)3(NH3); 3.3. Hydrated Hydrochloric Acid; 3.4. Hydrated Sulfuric Acid; 4. Summary and Conclusions.
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|a AcknowledgmentsReferences; Chapter Three: The Quantum Chemical Study of Chemical Reactions at Extreme High Pressure by Means of the Extreme-Pressure ... ; 1. Introduction; 2. The XP-PCM Method; 2.1. The Effective PES of a Reactive Molecular Systems at Extreme High Pressure; 2.2. The Free Energy Functional Ger; 2.3. The Pressure; 2.4. The Cavitation Free Energy; 3. The Computational Protocol for the Study of the PES of a Reaction at Extreme High Pressure; 3.1. The Scaling of the Molecular Cavity for the Calculation of the Electronic Energy and of the Pressure.
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|a 3.2. Dielectric Permittivity and Numeral Density of the External Medium3.3. The PES Gtot(R) as a Function of the Pressure p; 4. Numerical Results; 4.1. Diels-Alder Reaction of the Endo Dimerization of Cyclopentadiene; 4.2. Effect of Extreme High Pressure on the Reaction Energy Profile; 4.3. The Calculation of the Activation and Reaction Volumes; 5. Conclusion; Acknowledgments; References; Section B: Quantum Chemistry -- Novel Approaches for Understanding Bonding; Chapter Four: Interpreting Bonding and Spectra With Correlated, One-Electron Concepts From Electron Propagator Theory.
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|a Chemistry
|x Data processing.
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|a Chemistry
|x Computer simulation.
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| 650 |
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|a SCIENCE
|x Chemistry
|x Clinical.
|2 bisacsh
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|a Chemistry
|x Computer simulation.
|2 fast
|0 (OCoLC)fst00853363
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|a Chemistry
|x Data processing.
|2 fast
|0 (OCoLC)fst00853366
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| 655 |
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|a Electronic books.
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| 700 |
1 |
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|a Dixon, David A.,
|e editor.
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|i Print version :
|z 9780444639400
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|u https://www.sciencedirect.com/science/bookseries/15741400/13
|z Full Text via HEAL-Link
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