Interrelations of Quantum‐Mechanical Quantities Concerning Chemical Reactivity of Conjugated Molecules

Quantum Chemical Investigation of the Photovoltaic Properties of Conjugated Molecules Based Oligothiophene and Carbazole

The research in the organic π-conjugated molecules and polymers based on thiophenehas become one of the most interesting topics in the field of chemistry physics and materials science. These compounds have become the most promising materials for the optoelectronic device technology.. The use of low band gap materials is a viable method for better harvesting of the solar spectrum and increasing ...

The DFT chemical investigations of optoelectronic and photovoltaic properties of short-chain conjugated molecules

The research in the short-chain organic -conjugated molecules has become one of the most interesting topics in the fields of chemistry. These compounds have become the most promising materials for the optoelectronic device technology. The use of low band gap materials is a viable method for better harvesting of the solar spectrum and increasing its efficiency. The control of the band gap of th...

Relation between Electronic Structure and Chemical Reactivity of Organic Molecules

This paper gives a brief history of the establishment of relations between electronic structure and chemical reactivity of molecules obtained by using quantum mechanical techniques. After a short introduction devoted to the qualitative period a more important part of the paper is concerned with the discussion of the methods which permit some estimations of the constant rates. Both static and dy...

the dft chemical investigations of optoelectronic and photovoltaic properties of short-chain conjugated molecules

the research in the short-chain organic -conjugated molecules has become one of the most interesting topics in the fields of chemistry. these compounds have become the most promising materials for the optoelectronic device technology. the use of low band gap materials is a viable method for better harvesting of the solar spectrum and increasing its efficiency. the control of the band gap of th...

quantum chemical investigation of the photovoltaic properties of conjugated molecules based oligothiophene and carbazole