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Cover -- Half Title -- Title Page -- Copyright Page -- Table of Contents -- Preface -- Chapter 1: Intersystem Crossing Reaction for Fluorescent 10-Methyl-9(10H)-Acridone via Dioxetanone Intermediates: On-the-Fly Nonadiabatic ONIOM Molecular Dynamics with Particle Mesh Ewald Method and Thermodynamics Simulations -- 1.1: Introduction -- 1.2: Methodology -- 1.2.1: Electrostatic Potential from Quantum Mechanics -- 1.2.2: System Setup -- 1.2.3: Equilibration -- 1.2.4: ONIOM Potential Energies with Particle Mesh Ewald Method (PME-ONIOM) under a Periodic Boundary Condition

1.2.5: Spin-Orbit Coupling Calculation -- 1.2.6: Transition Probability for Intersystem Crossing -- 1.2.7: A Global Switching Algorithm -- 1.2.8: On-the-Fly PME-ONIOM Molecular Dynamics -- 1.3: Results and Discussion -- 1.3.1: Temperature Replica Exchange Molecular Dynamics Simulations -- 1.3.2: Electronic Structure Calculation with Electrostatic Embedding -- 1.3.3: On-the-Fly PME-ONIOM Molecular Dynamics -- 1.4: Summary

2.3.3: Excited-State MD Simulations on Photo-Branching Reactions for SB, dmSB, and mSB -- 2.4: Concluding Remarks -- Chapter 3: Nonadiabatic Dynamics Simulations on the Excited States of Carbon-Related Materials with Time-Dependent Density Functional Theory -- 3.1: Introduction -- 3.1.1: Graphene-Based Luminescent Nanomaterials -- 3.1.2: Graphitic Carbon Nitride Photocatalyst -- 3.1.3: Applications of Excited-State Dynamics Simulations -- 3.2: Ground-State Structures and Absorption -- 3.3: Nonadiabatic Excited-State Simulations

3.4: Confirmation by Higher-Level Theoretical Method-Complete Active Space Self-Consistent Field -- 3.5: Summary -- Chapter 4: Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory as a Method of Choice for Nonadiabatic Molecular Dynamics -- 4.1: Introduction -- 4.2: Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory -- 4.2.1: Eliminating Spin-Contamination of SF-TDDFT -- 4.2.2: Combining Response States from Individual References -- 4.3: Performance Analysis of MRSF-TDDFT -- 4.3.1: Doubly Excited Configurations -- 4.3.2: Nonadiabatic Coupling Matrix Elements

4.3.3: Conical Intersections between S1 and S0 States (CI1/0)

In recent decades, time-dependent density functional theory has been developed for computing excited-state properties of large-scale systems to high accuracy in biomolecules and nanomaterials, especially for ab initio nonadiabatic molecular dynamic simulations. It is therefore regarded as a most unique efficient method to do accurate simulation for large complex systems. This book compiles and details cutting-edge research in quantum chemistry and chemical physics from interdisciplinary groups from Japan, China, South Korea, the United States, Hong Kong, and Taiwan. These groups are developing excited-state dynamics methods involving conical intersections and intersystem crossings for large complex systems. Edited by Chaoyuan Zhu, a prominent chemical physics researcher, this book will appeal to anyone involved in molecular dynamics and spectroscopy, photochemistry, biochemistry, and materials chemistry research.

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