scholarly journals Electronic and optical properties of families of polycyclic aromatic hydrocarbons: A systematic (time-dependent) density functional theory study

2011 ◽  
Vol 384 (1-3) ◽  
pp. 19-27 ◽  
Author(s):  
G. Malloci ◽  
G. Cappellini ◽  
G. Mulas ◽  
A. Mattoni
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Density Functional ◽  
Time Dependent ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Polycyclic Aromatic ◽  
Dependent Density

Optical properties of pure graphene in various forms: a time dependent density functional theory study

RSC Advances ◽  
2014 ◽  
Vol 4 (92) ◽  
pp. 50606-50613 ◽  
Author(s):  
S. Chopra ◽  
L. Maidich
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Optical Absorption ◽  
Oscillator Strength ◽  
Density Functional ◽  
Time Dependent ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Dependent Density

Optical absorption in graphene nano-ribbons (GNRs) of various shapes and isomeric forms was studied using time dependent density functional theory based calculations. The highest oscillator strength was found for rectangular GNRs.

High-Throughput Pressure-Dependent Density Functional Theory Investigation of Herringbone Polycyclic Aromatic Hydrocarbons: Part 1. Pressure-Dependent Structure Trends

2018 ◽  
Vol 122 (42) ◽  
pp. 23815-23827 ◽  
Author(s):  
Mahmoud Hammouri ◽  
Taylor M. Garcia ◽  
Cameron Cook ◽  
Stephen Monaco ◽  
Sebastian Jezowski ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Polycyclic Aromatic Hydrocarbons ◽  
High Throughput ◽  
Aromatic Hydrocarbons ◽  
Density Functional ◽  
Functional Theory ◽  
Polycyclic Aromatic ◽  
Dependent Density
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