Part I: Fundamentals in Computational Electrochemistry Editor Prologue: Overview of Current Developments and Challenges in Methods and Models Section A: Quantum Chemical Modeling of Electrochemical Interfaces 1. Electrochemical Potential and Its Representation in Quantum Chemical Modeling 2. Electrochemical Capacitance and Its Representation in Quantum Chemical Modeling Section B: Surrogate Atomistic Models of Electrochemical Interfaces 3. Electric Double Layer Structure, Capacitance, and Phase Transitions from Hybrid Quantum-Classical Simulations 4. Electric Double Layer: From Quantum Chemical to Classical Depictions 5. Machine-Learning for Next-Generation Computational Electrochemistry 6. The Importance of Potentiostats for Correctly Replicating Electrochemical Conditions Section C: Continuum Modeling of Electrochemical Interfaces 7. Next-Generation Continuum Solvation Models for Modeling Electrochemical Interfaces 8.

Mastering the Use of Continuum Solvation Methods for Modeling Electrochemistry 9. Hybrid Density-Functional Theoretical Models of Electric Double Layers Section D: Kinetic and Multi-Scale Modeling of Electrochemical Processes 10. Theoretical Foundations Behind First-Principles Electrochemical Barriers 11. Multi-Scale Modeling for Electrochemical Energy Conversion Part II: Computational Electrocatalysis Editor Prologue: Advances in Electrocatalysis Driven by Computational Simulations Section A: Electrocatalyst Design in the Static Equilibrium Limit 12. Computational Design of Catalysts for Oxygen Evolution Reaction 13. Microenvironment Effects in Catalysis 14. A Systematic Approach for Modelling Disordered Surfaces 15. Nanomaterials and Active Site Engineering for Electrocatalysis 16.

Toward Data-and Mechanistic-Driven Volcano Plots in Electrocatalysis 17. Towards a Computational Hydrogen Electrode 2.0: References in Electrochemistry Section B: Insights into Electrocatalysis from Ab Initio Molecular Dynamics 18. Insights into Electrochemical CO2 Reduction from Ab Initio Molecular Dynamics 19. Insights into Oxygen Reduction Reaction Kinetics from Ab Initio Molecular Dynamics Section C: First Principles-Driven Kinetic and Multi-Scale Modeling of Electrocatalytic Processes 20. Nonadiabatic Proton-Coupled Electron Transfer at Surfaces 21. Towards Affordable First-Principles Electrochemical Barriers 22. Deciphering Electrocatalytic Processes from First-Principles, Continuum Modeling, and Multi-Scale Simulations Part III: Computational Modeling of Energy Storage Editor Prologue: Next Generation Energy Storage Systems Enabled by Computational Modeling Section A: Energy Storage Modeling in the Static Equilibrium Limit 23.

First-Principles Insights into Energy Storage of MXenes 24. Combining Theory and Experiments for Insights into Lithium-Ion Batteries Section B: Dynamics and Kinetics of Energy Storage Systems 25. Computational Design of Battery Electrolytes 26. Ion and Electron Transport in Electrochemical Energy Storage Devices and Materials 27. Hybrid Quantum-Classical Simulations of MOF Capacitors Section C: Data-Driven Energy Storage System Design 28. Applying Machine Learning Methods to Electrode Materials for Li-Ion Batteries 29. Machine Learning and Multiscale Modelling in Materials Design 30. A Data-Driven Approach to Materials Design and Discovery Part IV: Summary and Perspectives 31.

Conclusion.