Heterogeneous Catalysts. Группа авторов

href="#ulink_2aee9f3e-160a-5c36-98ca-7ca4f39d5003">20.3 Steady‐State Isotopic Transient Kinetic Analysis (SSITKA) 20.4 Multivariate Analysis 20.5 Outlook References 21 Ultrafast Spectroscopic Techniques in Photocatalysis 21.1 Transient Absorption Spectroscopy 21.2 Time‐Resolved Photoluminescence 21.3 Time‐Resolved Microwave Conductivity References

      7  Section III: Ab Initio Techniques in Heterogeneous Catalysis 22 Quantum Approaches to Predicting Molecular Reactions on Catalytic Surfaces 22.1 Heterogeneous Catalysis and Computer Simulations 22.2 Theory of Quantum Mechanics 22.3 Quantum Mechanical Techniques in the Study of Heterogeneous Catalysis References 23 Density Functional Theory in Heterogeneous Catalysis 23.1 Introduction 23.2 Basics of Density Functional Theory Calculations 23.3 The Search for Better Energy Functionals 23.4 DFT Applications in Heterogeneous Catalysis 23.5 Conclusions and Perspective References 24 Ab Initio Molecular Dynamics in Heterogeneous Catalysis 24.1 Introduction 24.2 Basic Algorithm of Molecular Dynamics 24.3 Molecular Dynamics in Canonical Ensembles 24.4 Transition State Theory 24.5 Free Energy Calculations 24.6 Accelerating MD Simulations by Neural Network 24.7 Examples for MD Simulations 24.8 Conclusions References Chapter 25: First Principles Simulations of Electrified Interfaces in Electrochemistry 25.1 Toward Stable and High‐Performance Electrocatalysts 25.2 A Brief Thermodynamic Detour 25.3 Statistical Mechanics 25.4 The Quantum‐Continuum Approach Acknowledgments References Notes Chapter 26: Time‐Dependent Density Functional Theory for Excited‐State Calculations 26.1 Introduction 26.2 Theoretical Foundation of TDDFT 26.3 Linear Response Theory 26.4 Real‐Time TDDFT 26.5 Nonadiabatic Mixed Quantum/Classical Dynamics References 27 The

Method for Excited States Calculations 27.1 Introduction 27.2 Excitations in Many‐Electron Systems 27.3 Green's Functions 27.4 Many‐Body Perturbation Theory 27.5 in Practice 27.6 The Bethe–Salpeter Equation 27.7 BSE in Practice 27.8 Conclusions and Perspectives References 28 High‐Throughput Computational Design of Novel Catalytic Materials 28.1 Introduction 28.2 The Framework of Computational Catalyst Design 28.3 Examples for Rational Catalyst Design 28.4 Summary and Prospects of HT Catalytic Material Design References

      8  Section IV: Advancement in Energy and Environmental Catalysis 29 Embracing the Energy and Environmental Challenges of the Twenty‐First Century Through Heterogeneous Catalysis References 30 Electrochemical Water Splitting 30.1 Fundamentals of Electrochemical Water Splitting 30.2 Technological and Practical Considerations 30.3 Electrocatalyst Materials in Liquid Electrolyte Water Splitting 30.4 Conclusions and Outlook References