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Chapter
Fullerene–Porphyrin Dyads
A design of organic molecules for a wide range of nonlinear optical applications is still the subject of intense experimental and theoretical research [1, 2, 3]. The ease of processing and modification as well...
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Chapter
Porphyrins
All life on the Earth depends on photosynthesis which is a photochemical process in green plants and in some bacteria that has a very high quantum yield unusual for visible light energy transformation into org...
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Chapter
Nonlinear Optical Properties of Fullerene Derivatives
During recent years, a significant progress has been observed in the field of synthesis and characterization of photoactive materials. In particular,tremendous effort have been invested in design of materials ...
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Chapter
Exohedral Metallofullerenes
Fullerene-based materials have attracted considerable interest since the discovery of C60. A promising area of research concerns metal–fullerene interactions and their application to advanced nano materials, with...
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Chapter
Endohedral Metallofullerenes
Since their discovery endohedral fullerenes have been extensively investigated because of their novel structure and properties. Electrical properties have been of major interest owing to a variety of possible ...
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Chapter
Linear Scaling Methodology
In 1991 the elongation method, an efficient method for quantum mechanical calculations of large systems, was originally proposed by Imamura [1] during one of his stays in Heidelberg, Germany. Although in the e...
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Article
Highly accurate O(N) method for delocalized systems
The elongation method, developed in our groups, is an ab initio method approaching order O(N) type scalability with high efficiency and high accuracy (error <10−8 au/atom in total energy compared to the conventio...
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Article
Ab initio calculations of vibronic activity in phosphorescence microwave double resonance spectra of p-dichlorobenzene
The phosphorescence spectrum of p-dichlorobenzene has been calculated using multiconfiguration self-consistent-field wave functions and the quadratic response technique. Attention has been paid to the intensity d...
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Article
Solvent effects on optically detected magnetic resonance in triplet spin labels
We have calculated solvent effects on the zero-field splitting (ZFS) constants induced by electron spin–spin coupling (SSC) in the low-lying triplet states of azaaromatic molecules in solutions using multiconf...
