Cover

Title Page

Copyright

Contents

List of Contributors Volume 162

Preface to the Series

Chapter 1 Electronic Structure and Dynamics of Singlet Fission in Organic Molecules and Crystals

I. Introduction

II. Electronic Structure of Low‐Lying Excited States

A. Weak‐Coupling Configuration Interaction Theory

B. More Accurate Wavefunction‐Based Methods

C. Mechanisms for Singlet Fission

III. Measuring Charge‐Transfer Character

IV. Charge‐Transfer Implications for Singlet Fission

A. High‐Energy CT Configurations and the Superexchange Picture

B. Low‐Energy CT Configurations and Physical Mixing

V. Theory of Spectroscopy, Reaction Rates, and Singlet Fission Dynamics

A. The Electronic–Vibrational Hamiltonian and Reduced Dynamics

B. Validating the Hamiltonian Through Spectroscopy

C. Rate Theories

D. Full Quantum Dynamics

VI. Conclusions and Outlook

Acknowledgments

References

Chapter 2 An Approach To "Quantumness" In Coherent Control

I. Introduction

A. A General Overview

B. Quantum–Classical Correspondence in Coherent Phase Control

C. The Nonlinear Response Perspective

D. Is There Quantum Mechanics in 1 versus N Coherent Phase Control?

II. The Coherent Control Interferometer

A. A General Theory of Two‐Color Weak‐Field Coherent Phase Control

B. Dichotomous Material Observables

C. The Coherent Control Interferometer for 1 versus N

III. Path Distinguishability

A. The Open Interferometer Configuration: Particle‐like Statistics

B. The Closed Interferometer Configuration: Wave‐like Statistics

IV. Quantum Erasure Coherent Control

A. Welcher‐Weg Marking And Nontrivial CCI Configurations

B. The Special Case of Symmetric CCIs

C. Quantum Erasure with Displaced Photon Threshold Measurements

D. Can Welcher‐Weg Or What‐Phase Measurements Rigorously Probe Nonclassicality?

V. Delayed Choice Coherent Control

A. The Simultaneously Both Open And Closed Configurations

B. Quantum Delayed Choice

C. A Comparison Between Quantum Erasure And Quantum Delayed Choice

VI. Toward Rigorous Experimental Certification of The Nonclassicality of Coherent Phase Control

A. A Bell Inequality Test for Coherent Control

B. The Case of Quantum Erasure Coherent Control

C. The Case of Quantum Delayed Choice Coherent Control

VII. Application to Photoelectron Spin Polarization Control in Alkali Photoionization

A. A Model for The Material Degrees of Freedom

B. The Proposed Experiment

C. Implementation of The Open And Closed CCI Configurations

VIII. Facing The Loopholes

IX. Conclusions

Acknowledgments

References

Chapter 3 Energetic and Nanostructural Design of Small‐Molecular‐Type Organic Solar Cells

I. Introduction

II. History

III. Principles

A. Excitons

B. Donor–Acceptor Sensitization

C. Exciton Diffusion

D. Blended Junctions

IV. Nanostructure Design

A. Vertical Superlattices

B. Phase Separation

V. Energetic Structure Design

A. Seven‐Nines Purification

B. pn‐Control by Doping

C. pn‐Control of D/A Co‐deposited Films by Doping

D. Band‐Mapping of Organic pn‐Homojunctions

E. Doping Sensitization

F. ppm‐Doping Effects

VI. Conclusion

Acknowledgments

References

Chapter 4 Single Molecule Data Analysis: An Introduction

I. Brief Introduction to Data Analysis

II. Frequentist and Bayesian Parametric Approaches: A Brief Review

A. Frequentist Inference

B. Bayesian Inference

III. Information Theory as a Data Analysis Tool

A. Information Theory: Introduction to Key Quantities

B. Information Theory in Model Inference

C. Maximum Entropy and Bayesian Inference

D. Applications of MaxEnt: Deconvolution Methods

IV. Model Selection

A. Brief Overview of Model Selection

B. Information Theoretic Model Selection: The AIC

C. Bayesian Model Selection

V. An Introduction to Bayesian Nonparametrics

A. The Dirichlet Process

B. The Dirichlet Process Mixture Model

C. Dirichlet Processes: An Application to Infinite Hidden Markov Models

VI. Information Theory: State Identification and Clustering

A. Rate‐Distortion Theory: Brief Outline

B. Variations of RDT: Information‐Based Clustering

C. Variations of RDT: The Information Bottleneck Method

VII. Final Thoughts on Data Analysis and Information Theory

A. Information Theory in Experimental Design

B. Predictive Information and Model Complexity

C. The Shore and Johnson Axioms

D. Repercussions to Rejecting MaxEnt

VIII. Concluding Remarks and the Danger of Over‐Interpretation

Acknowledgments

References

Chapter 5 Chemistry With Controlled Ions

I. Introduction

II. Cooling and Control of Ions in the Gas Phase

A. Ion Trapping

B. Cooling by Collisions with Neutrals

C. Laser and Sympathetic Cooling: Coulomb Crystallization of Ions

D. Selective Preparation of Quantum States

E. Preparation of Specific Molecular Conformations

III. Control of Neutral Molecules in the Gas Phase

A. Cooling and Control of the Translational and Internal Molecular Degrees of Freedom

B. Conformer Selection

IV. Ion–Molecule Reaction Dynamics: A Brief Outline

V. Applications and Examples

A. Translationally Cold Ion–Molecule Collisions

B. Single‐Ion Chemistry

C. Energy‐ and State‐Controlled Reactions

D. Conformationally Controlled Ion–Molecule Reactions

VI. Conclusions and Outlook

Acknowledgments

References

Supplemental Images

Index

EULA