scholarly journals Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles

2012 ◽  
Vol 85 (12) ◽  
Author(s):  
Sahar Sharifzadeh ◽  
Ariel Biller ◽  
Leeor Kronik ◽  
Jeffrey B. Neaton
Keyword(s):  
Optical Spectroscopy ◽  
Organic Semiconductors ◽  
First Principles

Au21S(SAdm)15: Crystal Structure, Mass Spectrometry, Optical Spectroscopy, and First-Principles Theoretical Analysis

2017 ◽  
Vol 121 (20) ◽  
pp. 10865-10869 ◽  
Author(s):  
Tanya C. Jones ◽  
Luca Sementa ◽  
Mauro Stener ◽  
Kevin J. Gagnon ◽  
Viraj Dhanushka Thanthirige ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Mass Spectrometry ◽  
Theoretical Analysis ◽  
Optical Spectroscopy ◽  
First Principles

Controlled electrical doping of organic semiconductors: a combined intra- and intermolecular perspective from first principles

2016 ◽  
Vol 18 (27) ◽  
pp. 17890-17897 ◽  
Author(s):  
Bora Joo ◽  
Eung-Gun Kim
Keyword(s):  
Charge Transfer ◽  
Organic Semiconductors ◽  
First Principles ◽  
Full Account ◽  
Geometric Changes

Despite doping being an intermolecular process, the identification of the transfer modes requires a full account of intramolecular geometric changes during charge transfer.

Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments

2017 ◽  
Vol 19 (45) ◽  
pp. 30740-30748 ◽  
Author(s):  
M. A. Belyanchikov ◽  
E. S. Zhukova ◽  
S. Tretiak ◽  
A. Zhugayevych ◽  
M. Dressel ◽  
...  
Keyword(s):  
Optical Spectroscopy ◽  
First Principles ◽  
Comprehensive Analysis ◽  
Water Molecules ◽  
First Principles Calculations ◽  
Confined Water ◽  
Vibrational States

Using the DFT approach and optical spectroscopy, we provide a comprehensive analysis of IR excitation of water molecules confined in beryl nanopores.

First-Principles Investigation of Anistropic Hole Mobilities in Organic Semiconductors

2009 ◽  
Vol 113 (26) ◽  
pp. 8813-8819 ◽  
Author(s):  
Shu-Hao Wen ◽  
An Li ◽  
Junling Song ◽  
Wei-Qiao Deng ◽  
Ke-Li Han ◽  
...  
Keyword(s):  
Organic Semiconductors ◽  
First Principles

Colour degradation of artworks: an ab initio approach to X-ray, electronic and optical spectroscopy analyses of vermilion photodarkening

2015 ◽  
Vol 30 (3) ◽  
pp. 588-598 ◽  
Author(s):  
C. Hogan ◽  
F. Da Pieve
Keyword(s):  
Ab Initio ◽  
Optical Spectroscopy ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray ◽  
Ab Initio Approach

First principles calculations explain the presence, colour, and photo-reactivity of Hg-containing compounds involved in vermilion degradation.

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