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Molecular Modeling of Geochemical Reactions : an Introduction.
Molecular processes in nature affect human health, the availability of resources and the Earth s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible.
| Clasificación: | Libro Electrónico |
|---|---|
| Autor principal: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Somerset :
Wiley,
2016.
|
| Temas: | |
| Acceso en línea: | Texto completo |
MARC
| LEADER | 00000cam a2200000Mi 4500 | ||
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| 001 | EBOOKCENTRAL_ocn954285244 | ||
| 003 | OCoLC | ||
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| 020 | |a 9781118845202 | ||
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| 050 | 4 | |a QE516.3 |b .M654 2016eb | |
| 082 | 0 | 4 | |a 551.9 |2 23 |
| 049 | |a UAMI | ||
| 100 | 1 | |a Kubicki, James D. | |
| 245 | 1 | 0 | |a Molecular Modeling of Geochemical Reactions : |b an Introduction. |
| 260 | |a Somerset : |b Wiley, |c 2016. | ||
| 300 | |a 1 online resource (439 pages) | ||
| 336 | |a text |b txt |2 rdacontent | ||
| 337 | |a computer |b c |2 rdamedia | ||
| 338 | |a online resource |b cr |2 rdacarrier | ||
| 588 | 0 | |a Print version record. | |
| 505 | 0 | |a Title Page ; Copyright; Contents; List of Contributors; Preface; Chapter 1 Introduction to the Theory and Methods of Computational Chemistry ; 1.1 Introduction; 1.2 Essentials of Quantum Mechanics; 1.2.1 The Schrödinger Equation; 1.2.2 Fundamental Examples; 1.3 Multielectronic Atoms; 1.3.1 The Hartree and Hartree-Fock Approximations; 1.3.2 Density Functional Theory; 1.4 Bonding in Molecules and Solids; 1.4.1 The Born-Oppenheimer Approximation; 1.4.2 Basis Sets and the Linear Combination of Atomic Orbital Approximation; 1.4.3 Periodic Boundary Conditions. | |
| 505 | 8 | |a 1.4.4 Nuclear Motions and Vibrational Modes1.5 From Quantum Chemistry to Thermodynamics; 1.5.1 Molecular Dynamics; 1.6 Available Quantum Chemistry Codes and Their Applications; References; Chapter 2 Force Field Application and Development ; 2.1 Introduction; 2.2 Potential Forms; 2.2.1 The Non-bonded Interactions; 2.2.2 The Bonded Interactions; 2.2.3 Polarisation Effects; 2.2.4 Reactivity; 2.2.5 Fundamentals of Coarse Graining; 2.3 Fitting Procedure; 2.3.1 Combining Rules Between Unlike Species; 2.3.2 Optimisation Procedures for All-Atom Force Fields; 2.3.3 Deriving CG Force Fields. | |
| 505 | 8 | |a 2.3.4 Accuracy and Limitations of the Fitting2.3.5 Transferability; 2.4 Force Field Libraries; 2.4.1 General Force Fields; 2.4.2 Force Field Libraries for Organics: Biomolecules with Minerals; 2.4.3 Potentials for the Aqueous Environment; 2.4.4 Current CGFF Potentials; 2.4.5 Multi-scale Methodologies; 2.5 Evolution of Force Fields for Selected Classes of Minerals; 2.5.1 Calcium Carbonate; 2.5.2 Clay Minerals; 2.5.3 Hydroxides and Hydrates; 2.5.4 Silica and Silicates; 2.5.5 Iron-Based Minerals; 2.6 Concluding Remarks; References; Chapter 3 Quantum-Mechanical Modeling of Minerals. | |
| 505 | 8 | |a 3.1 Introduction3.2 Theoretical Framework; 3.2.1 Translation Invariance and Periodic Boundary Conditions; 3.2.2 HF and KS Methods; 3.2.3 Bloch Functions and Local BS; 3.3 Structural Properties; 3.3.1 P-V Relation Through Analytical Stress Tensor; 3.3.2 P-V Relation Through Equation of State; 3.4 Elastic Properties; 3.4.1 Evaluation of the Elastic Tensor; 3.4.2 Elastic Tensor-Related Properties; 3.4.3 Directional Seismic Wave Velocities and Elastic Anisotropy; 3.5 Vibrational and Thermodynamic Properties; 3.5.1 Solid-State Thermodynamics; 3.6 Modeling Solid Solutions; 3.7 Future Challenges. | |
| 504 | |a ReferencesChapter 4 First Principles Estimation of Geochemically Important Transition Metal Oxide Properties ; 4.1 Introduction; 4.2 Overview of the Theoretical Methods and Approximations Needed to Perform AIMD Calculations; 4.3 Accuracy of Calculations for Observable Bulk Properties; 4.3.1 Bulk Structural Properties; 4.3.2 Bulk Electronic Structure Properties; 4.4 Calculation of Surface Properties; 4.4.1 Surface Structural Properties; 4.4.2 Electronic Structure in the Surface Region; 4.4.3 Water Adsorption on Surface; 4.5 Simulations of the Mineral-Water Interface. | ||
| 500 | |a 4.5.1 CPMD Simulations of the Vibrational Structure of the Hematite (012)-Water Interface. | ||
| 520 | 8 | |a Molecular processes in nature affect human health, the availability of resources and the Earth s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. |b Molecular processes in nature affect human health, the availability of resources and the Earth's climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include:Theory and Methods of Computational ChemistryForce Field Application and Development Computational Spectroscopy ThermodynamicsStructure DeterminationGeochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research. | |
| 590 | |a ProQuest Ebook Central |b Ebook Central Academic Complete | ||
| 650 | 0 | |a Analytical geochemistry. | |
| 650 | 0 | |a Geochemical modeling. | |
| 650 | 0 | |a Molecules |x Models. | |
| 650 | 6 | |a Géochimie analytique. | |
| 650 | 6 | |a Modèles géochimiques. | |
| 650 | 6 | |a Molécules |x Modèles. | |
| 650 | 7 | |a Analytical geochemistry |2 fast | |
| 650 | 7 | |a Geochemical modeling |2 fast | |
| 650 | 7 | |a Molecules |x Models |2 fast | |
| 758 | |i has work: |a Molecular modeling of geochemical reactions (Text) |1 https://id.oclc.org/worldcat/entity/E39PCGYFCpf6QtrY8TJdBT9WCP |4 https://id.oclc.org/worldcat/ontology/hasWork | ||
| 776 | 0 | 8 | |i Print version: |a Kubicki, James D. |t Molecular Modeling of Geochemical Reactions : An Introduction. |d Somerset : Wiley, ©2016 |z 9781118845226 |
| 856 | 4 | 0 | |u https://ebookcentral.uam.elogim.com/lib/uam-ebooks/detail.action?docID=4605621 |z Texto completo |
| 994 | |a 92 |b IZTAP | ||