![Figure 3 | DFT/TD-DFT study on halogen doping and solvent contributions to the structural and optoelectronic properties of poly[3,6-carbazole] and poly[indolo(3,2-b)-carbazole] | SpringerLink Figure 3 | DFT/TD-DFT study on halogen doping and solvent contributions to the structural and optoelectronic properties of poly[3,6-carbazole] and poly[indolo(3,2-b)-carbazole] | SpringerLink](https://media.springernature.com/full/springer-static/image/art%3A10.1007%2Fs11224-018-1156-7/MediaObjects/11224_2018_1156_Fig3_HTML.png)
Figure 3 | DFT/TD-DFT study on halogen doping and solvent contributions to the structural and optoelectronic properties of poly[3,6-carbazole] and poly[indolo(3,2-b)-carbazole] | SpringerLink
![P-ring single-site substitution effects on the HOMO/LUMO energies of... | Download Scientific Diagram P-ring single-site substitution effects on the HOMO/LUMO energies of... | Download Scientific Diagram](https://www.researchgate.net/profile/Chong_Fang2/publication/340211478/figure/fig3/AS:889789221978113@1589153690312/P-ring-single-site-substitution-effects-on-the-HOMO-LUMO-energies-of-the-locked-p-HBDI.png)
P-ring single-site substitution effects on the HOMO/LUMO energies of... | Download Scientific Diagram
![Cyclotetrahalo-p-phenylenes: simulations of halogen substituted cycloparaphenylenes and their interaction with C60 - Physical Chemistry Chemical Physics (RSC Publishing) Cyclotetrahalo-p-phenylenes: simulations of halogen substituted cycloparaphenylenes and their interaction with C60 - Physical Chemistry Chemical Physics (RSC Publishing)](https://pubs.rsc.org/image/article/2016/cp/c6cp03376h/c6cp03376h-f3_hi-res.gif)
Cyclotetrahalo-p-phenylenes: simulations of halogen substituted cycloparaphenylenes and their interaction with C60 - Physical Chemistry Chemical Physics (RSC Publishing)
![Adsorption energies of halogens on the (111) surface of different fcc... | Download Scientific Diagram Adsorption energies of halogens on the (111) surface of different fcc... | Download Scientific Diagram](https://www.researchgate.net/profile/Axel_Gross2/publication/260915787/figure/fig6/AS:667053342089233@1536049318776/Adsorption-energies-of-halogens-on-the-111-surface-of-different-fcc-metals-as-a.png)
Adsorption energies of halogens on the (111) surface of different fcc... | Download Scientific Diagram
![Molecular orbital energy diagram, HOMO-LUMO energy gaps and β tot (×... | Download Scientific Diagram Molecular orbital energy diagram, HOMO-LUMO energy gaps and β tot (×... | Download Scientific Diagram](https://www.researchgate.net/profile/Asif_Mahmood9/publication/262912095/figure/fig2/AS:614141500858381@1523434152581/Molecular-orbital-energy-diagram-HOMO-LUMO-energy-gaps-and-b-tot-10-30-esu-values-of.png)
Molecular orbital energy diagram, HOMO-LUMO energy gaps and β tot (×... | Download Scientific Diagram
![HOMO-LUMO Gap versus diameter of hydrogen (solid black line), fluorine... | Download Scientific Diagram HOMO-LUMO Gap versus diameter of hydrogen (solid black line), fluorine... | Download Scientific Diagram](https://www.researchgate.net/profile/Dr_Shanawer_Niaz/publication/280609678/figure/fig5/AS:284460139466760@1444831990438/HOMO-LUMO-Gap-versus-diameter-of-hydrogen-solid-black-line-fluorine-dashed-red-line.png)
HOMO-LUMO Gap versus diameter of hydrogen (solid black line), fluorine... | Download Scientific Diagram
![a) Electrostatic (σ-hole) and (b) molecular orbital models of halogen... | Download Scientific Diagram a) Electrostatic (σ-hole) and (b) molecular orbital models of halogen... | Download Scientific Diagram](https://www.researchgate.net/profile/Hui_Yang23/publication/339530850/figure/fig1/AS:863169597681668@1582807077434/a-Electrostatic-s-hole-and-b-molecular-orbital-models-of-halogen-bond-XB_Q640.jpg)
a) Electrostatic (σ-hole) and (b) molecular orbital models of halogen... | Download Scientific Diagram
![Chemical structures and B3LYP/6-311G(d,p)-calculated HOMO/LUMO levels... | Download Scientific Diagram Chemical structures and B3LYP/6-311G(d,p)-calculated HOMO/LUMO levels... | Download Scientific Diagram](https://www.researchgate.net/profile/Ze_Fan_Yao/publication/285370844/figure/fig2/AS:693885684699142@1542446647721/Chemical-structures-and-B3LYP-6-311Gd-p-calculated-HOMO-LUMO-levels-of-the-five-BDOPV.png)
Chemical structures and B3LYP/6-311G(d,p)-calculated HOMO/LUMO levels... | Download Scientific Diagram
Investigation of superhalogen behaviour of RuFn (n = 1–7) clusters: density functional theory (DFT) study
Halogen atom effect on the photophysical properties of substituted aza-BODIPY derivatives - Physical Chemistry Chemical Physics (RSC Publishing)
![Dependence of HOMO–LUMO gap (Eg) on the number n (left) and that of the... | Download Scientific Diagram Dependence of HOMO–LUMO gap (Eg) on the number n (left) and that of the... | Download Scientific Diagram](https://www.researchgate.net/profile/Pradeep_Varadwaj/publication/326154278/figure/fig11/AS:727214551224325@1550392868494/Dependence-of-HOMO-LUMO-gap-Eg-on-the-number-n-left-and-that-of-the-former-on-the.png)