《光誘導電荷轉移原理和在有機太陽能電池中的應用(英文版)》主要內容包括Introduction,Concepts on Electron Transfer Theory,Energetic Driving Force for Electron Transfer Reaction,Electroruc Barriers for Electron Transfer Reaction,Experimental Measurement and Theoretical Simulation on Electron Transfer Reaction Rate in Organic Solar Cell Materials,The Visualized Method-Direct Visual Evidence for Electron Transfer,Perspective,
References。
This work is our selected results of research on graph partitioning and matching problems in the field of theoretical computer science and structural graph theory in recent years. After an introductory chapter, the reader will find six chapters, each of which is written as a self-contained content. In the first part of the work, Chapter 2 through 4, we concentrate on the complexity, inapproximability, approximation algorithms and on-line algorithms of some graph vertex partitioning problems. In the second part of the work, Chapter 5 through 7, we focus on the structural properties of some graph problems related to matching wluch can be regarded as edge partitioning problems. We refer to the listed chapters for the details of the results.
Chapter 1 contains a short general introduction to the topics of the book and gives an overview of the main results, together with some motivation and connections to and relationships with older results. Specific terminology and notation can be found just before each of the topic8.
In Chapter 2, we first investigate the computational complexity of problems of determining the minimum number of monochromatic cliques or rainbow cycles that, respectively, partition the vertex set V(G) of a graph G. We show that the minimum monochromatic clique partition problem is APX-hard on K4 -free graphs and monochromatic-K4 -free graphs, and APX-complete on monochromatic-K4 - free graphs in which the size of a max:imum monochromatic clique is bounded by a constant. We also show that the minimum rainbow cycle partition problem is NP-complete, even if the input graph G is triangle-free. Moreover, for the weighted version of the minimum monochromatic clique partition problem on monochromatic-K4 -free graphs, we derive an approximation algorithm with (tight) approximation guarantee In |V (G)|+1.
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Chapter 1 Introduction
Chapter 2 Concepts on Electron Transfer Theory
2.1 General kinetic context of the excited-state quenching dynamics byelectron transfer reaction
2.2 Short description on Born-Oppenheimer approximation
2,3 Electron transfer rate expression within Born-Oppenheimer approximation
2.4 Fermi's Golden Rule and its application in electronic transition
2.5 Frank-Condon principle applied to Marcus correction for electron transfer rate
2.6 Vibrational resolved electron transfer rate
Chapter 3 Energetic Driving Force for Electron Transfer Reaction
3.1 Free energy changes in primary electron transfer ,
3.2 Coulombic attraction energy corrected free energy changes
3.3 Development of free energy changes in external environment
Chapter 4 Electroruc Barriers for Electron Transfer Reaction
4.1 Two-state model
4.2 Calculating protocols for electron transfer integral
4.2.1 Energy-gap-based approaches
4.2.2 Direct calculation of the off-diagonal matrix elements
4.2.3 The generalized Mulliken-Hush scheme and its variants
4.3 The development of generalized Mulliken-Hush method
4.4 Nuclear Barriers for Electron Transfer Reaction
4.5 Nuclear barriers from bond length change
4.6 Nuclear barriers from solvent reorganization
4.7 Estimation of reorganization energy from vibronic transition spectra
4.8 The external electric field controlled reorganization energy
Chapter 5 Experimental Measurement and Theoretical Simulation on Electron Transfer Reaction Rate in Organic Solar Cell Materials
5.1 Key role of electron transfer reaction rate in organic solar cell materials
5.2 Briefintroduction on polymer-fullerene bulk heterojunction solar ce11
5.3 Relevant experimental measurement on electron transfer reaction rate
5.4 Theoretical simulation on electron transfer reaction rate
5.4.1 Electron transfer rate simulation by employing Marcus theory
5.4.2 Electron transfer rate simulation by employing Marcus-Levich-Jortner's formalism
Chapter 6 The Visualized Method-Direct Visual Evidence for Electron Transfer
Chapter 7 Perspective
References
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