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Quantum Chemical Calculation of Donor–Acceptor Coupling for Charge Transfer in DNA
The electronic coupling V da is the parameter which determines most...
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Fundamental Principles of Semiconductor/Electrolyte Junctions
This chapter describes the equilibrium and non-equilibrium characteristics of semiconductor electrodes immersed in electrolyte solutions. The intent...
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Applications of Metal Complexes in Organic Light-Emitting Diodes (Oleds)
Highly efficient OLEDs require emitter materials with high luminescence quantum yield and short radiative decay time that allow for harvesting all...
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Luminescent metal-halide perovskites: fundamentals, synthesis, and light-emitting devices
Metal-halide perovskites have garnered considerable research attention as highly efficient light emitters in recent years due to their outstanding...
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Making triplets from photo-generated charges: observations, mechanisms and theory
Triplet formation by charge recombination is a phenomenon that is encountered in many fields of the photo-sciences and can be a detrimental unwanted...
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Supramolecular Chemistry of Polymer Metal Chelates
In this chapter the basic concepts and synthetic strategies leading to the different types of metallosupramolecular polymers containing metal chelate...
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Calculation of Excited States: Molecular Photophysics and Photochemistry on Display
Excited states participate in photoinduced events as well as in thermally activated reactions, even in many cases in which only the ground state is...
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Biomass Conversion
Biomass constitutes all the plant matter found on our planet, and is produced directly by photosynthesis, the fundamental engine of life on earth. It...
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Ab initio Calculations
Ab initio calculations rest on solving the Schrödinger equation; the nature of the necessary approximations determines the level of the calculation....
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Synthesis, molecular structure, spectroscopic investigations and computational studies of (E)-1-(4-(4-(diethylamino)-2-hydroxybenzylideneamino)phenyl)ethanone
The Schiff base compound ( E )-1-(4-(4-(diethylamino)-2-hydroxybenzylideneamino)phenyl)ethanone has been synthesized and characterized by IR, UV–Vis,...
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Calculation of Excited States: Molecular Photophysics and Photochemistry on Display
Excited states participate in photoinduced events as well as in thermally activated reactions, even in many cases in which only the ground state is...
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Morphology and Charge Transport in P3HT: A Theorist’s Perspective
Poly(3-hexylthiophene) (P3HT) is the fruit fly among polymeric organic semiconductors. It has complex self-assembling and electronic properties and...
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Theoretical Methods for Vibrational Spectroscopy and Collision Induced Dissociation in the Gas Phase
In this chapter we review recent advances in theoretical methods to understand and rationalize anharmonic vibrational spectroscopy (IR-MPD and IR-PD)...
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Revisiting the fundamentals in the design and control of nanoparticulate colloids in the frame of soft chemistry
This review presents thoughts on some of the fundamental features of conceptual models applied in the design of fine particles in the frames of...
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Modeling Materials and Processes in Dye-Sensitized Solar Cells: Understanding the Mechanism, Improving the Efficiency
We present a review of recent first-principles computational modeling studies on dye-sensitized solar cells (DSCs), focusing on the materials and...
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Structural and dynamic aspects of electron transfer in proteins — highly organized natural nanostructures
The review briefly outlines theoretical models developed in 1990s to describe electron transfer reactions (ETR) in proteins, as well as different...
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Calculation of Excited States: Molecular Photophysics and Photochemistry on Display
Excited states participate in photoinduced events as well as in thermally activated reactions, even in many cases in which only the ground state is...
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Introduction
Carbon nanotubes (CNTs) have become one of the most exciting and extensively studied materials of the last two decades. They have captured the...
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P
Packed bed electrode A static three–dimensional → electrode consisting of a restrained bed of electronically conducting particles in continuous...