Merkzettel Warenkorb
Produktbild: Exploring Chemical Concepts Through Theory and Computation
- 10%

Exploring Chemical Concepts Through Theory and Computation

10% sparen

155,99 € UVP 175,00 €

inkl. gesetzl. MwSt., Versandkostenfrei

Lieferung nach Hause

Beschreibung

Produktdetails

Einband

Gebundene Ausgabe

Erscheinungsdatum

12.06.2024

Herausgeber

Shubin Liu

Verlag

Wiley-VCH

Seitenzahl

592

Maße (L/B/H)

24,8/17,6/3,6 cm

Gewicht

1240 g

Auflage

1. Auflage

Sprache

Englisch

ISBN

978-3-527-35248-7

Beschreibung

Portrait

Dr. Shubin Liu is a Senior Computational Scientist at the Research Computing Center, University of North Carolina at Chapel Hill. He obtained his Ph.D. degree with Robert G. Parr in 1996 and postdoctoral training with Weitao Yang of Duke University. He has been an independent researcher since 2000, focusing on developing a chemical reactivity theory using density functional theory language. Dr. Shubin Liu has authored over 200 peer-reviewed publications and is recognized in the field by various scientific awards including the Wiley-IJQC Young Investigator Award.

Produktdetails

Einband

Gebundene Ausgabe

Erscheinungsdatum

12.06.2024

Herausgeber

Shubin Liu

Verlag

Wiley-VCH

Seitenzahl

592

Maße (L/B/H)

24,8/17,6/3,6 cm

Gewicht

1240 g

Auflage

1. Auflage

Sprache

Englisch

ISBN

978-3-527-35248-7

Herstelleradresse

Wiley-VCH GmbH
Boschstraße 12
69469 Weinheim
DE

Email: wiley-vch@kolibri360.de

Kundinnen und Kunden meinen

0 Bewertungen

Informationen zu Bewertungen

Zur Abgabe einer Bewertung ist eine Anmeldung im Konto notwendig. Die Authentizität der Bewertungen wird von uns nicht überprüft. Wir behalten uns vor, Bewertungstexte, die unseren Richtlinien widersprechen, entsprechend zu kürzen oder zu löschen.

Die Bewertungen sind nach Format, Anzahl Sterne und Datum sortiert.

Verfassen Sie die erste Bewertung zu diesem Artikel

Helfen Sie anderen Kund*innen durch Ihre Meinung

Kundinnen und Kunden meinen

0 Bewertungen filtern
  • Produktbild: Exploring Chemical Concepts Through Theory and Computation

  • Preface xv

    Foreword xvii

    10 Questions About Exploring Chemical Concepts Through Theory and Computation xix

    1 Chemical Concepts from Molecular Orbital Theory 1
    Feng Long Gu, Jincheng Yu, and Weitao Yang

    1.1 Introduction 1

    1.2 Molecular Orbital Theory 2

    1.3 Canonical Molecular Orbitals 5

    1.4 Frontier Molecular Orbital Theory 5

    1.5 Localized Molecular Orbitals 6

    1.6 Regularized Nonorthogonal Localized Molecular Orbitals 11

    1.7 Molecular Orbitalets 15

    2 Chemical Concepts from Ab Initio Valence Bond Theory 23
    Chen Zhou, Fuming Ying, and Wei Wu

    2.1 Introduction 23

    2.2 Ab Initio Valence Bond Theory 24

    2.3 Chemical Concepts in VB Theory 31

    2.4 A Brief Guide to Perform VB Calculations 36

    2.5 Concluding Remarks 38

    3 Chemical Concepts from Conceptual Density Functional Theory 43
    Frank De Proft

    3.1 Introduction 43

    3.2 The Fundamentals: Density Functional Theory (DFT) and Kohn-Sham DFT 46

    3.3 The First Derivatives: The Electronic Chemical Potential and the Electron Density 48

    3.4 The Second Derivatives: Chemical Hardness, Fukui Function, Linear Response Function, and Related Quantities 51

    3.5 Perturbational Perspective of Chemical Reactivity 62

    3.6 Conclusions 64

    4 Chemical Concepts from Density-Based Approaches in Density Functional Theory 71
    Dongbo Zhao, Xin He, Chunying Rong, and Shubin Liu

    4.1 Introduction 71

    4.2 Four Density-Based Frameworks 72

    4.3 Applications of Density-Based Approaches 79

    4.4 Concluding Remarks 94

    5 Chemical Bonding 101
    Sudip Pan and Gernot Frenking

    5.1 Introduction 101

    5.2 The Physical Mechanism of the Chemical Bond 103

    5.3 Bonding Models 108

    5.4 Bond Length and Bond Strength 111

    5.5 Dative and Electron-Sharing Bonds 120

    5.6 Polar Bonds 124

    5.7 Atomic Partial Charges and Atomic Electronegativity 130

    5.8 Chemical Bonding in Main-Group Compounds: N2, CO, BF, LiF 131

    5.9 Chemical Bonding of the Heavier Main-Group Atoms 135

    5.10 Chemical Bonding in Transition Metal Complexes: M(CO)n (M = Ni, Fe, Cr, Ti, Ca; n = 4 - 8) 143

    5.11 Summary 146

    6 Partial Charges 161
    Tian Lu and Qinxue Chen

    6.1 Concept of Partial Charge 161

    6.2 Methods of Calculating Partial Charges 166

    6.3 Partial Charges of Typical Molecules 176

    6.4 Computer Codes for Evaluating Partial Charges 179

    6.5 Concluding Remarks 180

    7 Atoms in Molecules 189
    Ángel Martín Pendás, Evelio Francisco, Julen Munárriz, and Aurora Costales

    7.1 Introduction 189

    7.2 The Quantum Theory of Atoms in Molecules (QTAIM) 190

    7.3 QTAIM Atoms as Open Quantum Systems 194

    7.4 Interacting Quantum Atoms (IQA) 200

    8 Effective Oxidation States Analysis 207
    Pedro Salvador

    8.1 The Concept of Oxidation State 207

    8.2 Oxidation State is Not Related to the Partial Charge 208

    8.3 The Molecular Orbital Picture of the Ionic Approximation 210

    8.4 Spin-Resolved Effective Fragment Orbitals and Effective Oxidation States (EOS) Analysis 213

    8.5 EOS Analysis from Different AIM Schemes 216

    8.6 Summary 220

    9 Aromaticity and Antiaromaticity 223
    Yago García-Rodeja and Miquel Solà

    9.1 Definition of Aromaticity 223

    9.2 Physical Foundation 224

    9.3 Measures of Aromaticity 226

    9.4 Rules of Aromaticity 233

    9.5 Metallabenzenes and Related Compounds as an Example 239

    10 Acidity and Basicity 251
    Ranita Pal, Himangshu Mondal, and Pratim K. Chattaraj

    10.1 Introduction 251

    10.2 Definitions and Theories 252

    10.3 CDFT-Based Reactivity Descriptors 257

    10.4 CDFT-Based Electronic Structure Principles 259

    10.5 Systemics of Lewis Acid-Base Reactions: Drago-Wayland Equation 261

    10.6 Strengths of Acid and Bases 262

    10.7 Effect of External Perturbation 267

    10.8 CDFT and Acidity 270

    10.9 CDFT and ITA 272

    10.10 Are Strong Brønsted Acids Necessarily Strong Lewis Acids? 276

    10.11 Summary 278

    11 Sigma Hole Supported Interactions: Qualitative Features, Various Incarnations, and Disputations 285
    Kelling J. Donald

    11.1 Introduction 285

    11.2 Many Incarnations and Roles of a Single Phenomenon 288

    11.3 Related Interactions Elsewhere in the Main Group 304

    11.4 Contested Interpretations 308

    11.5 Conclusions 308

    12 On the Generalization of Marcus Theory for Two-State Photophysical Processes 317
    Chao-Ping Hsu and Chou-Hsun Yang

    12.1 Introduction 317

    12.2 The Golden Rule Rate Expression 318

    12.3 Application 325

    12.4 Conclusion 330

    13 Computational Modeling of CO2 Reduction and Conversion via Heterogeneous and Homogeneous Catalysis 335
    Yue Zhang, Lin Zhang, Denghui Ma, Xinrui Cao, and Zexing Cao

    13.1 Introduction 335

    13.2 Computational Methods 336

    13.3 Activation and Reduction of CO2 338

    13.4 Catalytic Coupling of CO2 with CH4 345

    13.5 Homogeneous Catalytic Conversion of CO2 348

    13.6 Conclusion and Outlook 352

    14 Excited States in Conceptual DFT 361
    Frédéric Guégan, Guillaume Hoffmann, Henry Chermette, and Christophe Morell

    14.1 Introduction 361

    14.2 Exploring Ground State Properties Thanks to Excited States 361

    14.3 Exploring the Reactivity of Excited States with Excited States 371

    14.4 Conclusion 375

    15 Modeling the Photophysical Processes of Organic Molecular Aggregates with Inclusion of Intermolecular Interactions and Vibronic Couplings 379
    WanZhen Liang, Yu-Chen Wang, Shishi Feng, and Yi Zhao

    15.1 Introduction 379

    15.2 Theoretical Approaches 381

    15.3 Concluding Remarks 397

    16 Duality of Conjugated ¿ Electrons 407
    Yirong Mo

    16.1 Introduction 407

    16.2 The New Concept of Intramolecular Multibond Strain 412

    16.3 Theoretical Method 413

    16.4 Computational Analysis of the Concept of Intramolecular Multibond Strain 416

    16.5 Experimental Evidence 422

    16.6 Summary 426

    17 Energy Decomposition Analysis and Its Applications 433
    Peifeng Su

    17.1 Introduction 433

    17.2 Methodology 437

    17.3 Applications of GKS-EDA 442

    17.4 Conclusion 450

    18 Chemical Concepts in Solids 455
    Peter C. Müller, David Schnieders, and Richard Dronskowski

    18.1 The Three Schisms of Solid-State Chemistry 455

    18.2 Bloch's Theorem 457

    18.3 Basis Sets 460

    18.4 Interpretational Tools 462

    18.5 Applications 470

    18.6 Summary 477

    19 Toward Interpretable Machine Learning Models for Predicting Spectroscopy, Catalysis, and Reactions 481
    Jun Jiang and Shubin Liu

    19.1 Introduction 481

    19.2 ML in a Nutshell 481

    19.3 Chemistry-Based Descriptors as ML Features 485

    19.4 Selected ML Applications 493

    19.5 Concluding Remarks 507

    20 Learning Design Rules for Catalysts Through Computational Chemistry and Machine Learning 513
    Aditya Nandy and Heather J. Kulik

    20.1 Computational Catalysis 513

    20.2 Machine Learning (ML) in Catalysis 529

    20.3 Summary 545

    References 546

    Index 559