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Publications tagged with this subject: 34

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1. Theoretical calculation of polarizability isotope effects

2. Synthesis, Spectroscopic and Computational Studies of CT Complexes of Amino Acids with Iodine as σ Acceptor

3. A comprehensive theoretical study of mutual interactions between the intramolecular hydrogen bond and π-electron delocalization of RAHB units with the benzene rings in salicylaldehyde and ortho-aminobenzaldehyde with their thio and seleno analogues

4. Facile synthesis of a symmetrical squarylium dye sensitized SnIn4S8 composites with enhanced photocatalytic activity under visible-light irradiation

5. Constructing a novel nonlinear optical materials: substituents and heteroatoms in π-π systems effect on the first hyperpolarizability

6. Preparation and investigation of soluble functionalized polyanilines

7. Theoretical characterization on photoelectric properties of benzothiadiazole- and fluorene-based small molecule acceptor materials for the organic photovoltaics

8. Effect of the donor–acceptor properties of ligands on the spectroscopic and electrochemical properties of mixed-ligand complexes of Pt(II) and Ir(III) with cyclometalated 2-phenylbenzothiazole

9. Electron transport through 8-oxoG: NEGF/DFT study

10. Investigation of NLO Properties of Fluorescent BORICO Dyes: a Comprehensive Experimental and Theoretical Approach

11. Theoretical studies of the spin Hamiltonian parameters and local structures for Ag2+ in AgCl and KCl crystals

12. Electro-Optical Properties and Structural Stability Perspectives of M3N and M2C2 (M = Sc, La) Clusters Encapsulated in B80 Fullerene: A Density Functional Theory Study

13. Effect of furan π-bridge on the photovoltaic performance of D-A copolymers based on bi(alkylthio-thienyl)benzodithiophene and fluorobenzotriazole

14. Transparent ZnO–PVA binary composite for UV-A photo detector: optical, electrical and thermal properties followed by laser induced fluorescence

15. Enhanced NLO response in BODIPY-coumarin hybrids: density functional theory approach

16. D-A copolymers based on a pentacyclic acceptor unit and a 3,3′-difluoro-2,2′-bithiophene for solar cells

17. Two new tercopolymers incorporating electron-rich benzodithiophene and electron-accepting pyrrolo[3,4-c]pyrrole-1,3-dione and difluorobenzothiadiazole derivatives for polymer solar cells

18. Synthesis, Crystal Structures, Density Functional Theory (DFT) Calculations and Molecular Orbital Calculations of Three New Derivatives of 1-(phenylsulfonyl)indole

19. Azobenzene palladium(II) complexes with β-diketones

20. Quantum-Chemical Analysis of the Electronic Structures of Inhibiting Complexes of Rhamnolipid with Metals

21. Quantum chemical, ADMET and molecular docking studies of ferulic acid amide derivatives with a novel anticancer drug target

22. Mutual polarization of amino acids in small tetra-heme cytochrome с 1M1P

23. Extending the McClelland formula for total $$\pi $$ π -electron energy

24. Energy levels of natural sensitizers extracted from rengas (Gluta spp.) and mengkulang (Heritiera elata) wood for dye-sensitized solar cells

25. Electron and optical properties of fullerene C70 within the conception of a strongly correlated state

26. Elimination of the azeotropic point of acetone and methanol by 1,3-dimethylimidazolium dimethylphosphate: an ab initio calculation study

27. Special photophysical properties of poly(2,11-diquinoxalinopyrene)s

28. Density functional modelling studies of chloride-substituted Schiff bases as corrosion inhibitors: Optimized geometries, atomic charges, solvent and non-linear optical effects

29. Conductivity Modifications of Graphene by Electron Donative Organic Molecules

30. Highly π-extended copolymer as additive-free hole-transport material for perovskite solar cells

31. Theoretical investigation of oligomer structure and optoelectronic properties for [4-(methoxyphenyl)acetonitrile]n (n=1-5)

32. Blue light-emitting polyfluorenes containing dibenzothiophene-S,S-dioxide unit in alkyl side chain

33. Computational assisted electrochemical studies for 1,4-diazabicyclo[2,2,2]octane determination at multiwalled carbon nanotube paste electrode

34. Acceptor-donor-acceptor conjugated oligomers based on diketopyrrolopyrrole and thienoacenes with four, five and six rings for organic thin-film transistors


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