Results 71 to 80 of about 1,676,625 (151)

Linking the HOMO-LUMO gap to torsional disorder in P3HT/PCBM blends

, 2015
The electronic structure of [6,6]-phenyl C61 butyric acid methyl ester (PCBM), poly(3-hexylthiophene) (P3HT), and P3HT/PCBM blends is studied using soft X-ray emission and absorption spectroscopy and density functional theory calculations.
Savva, Achilleas, Pitman, Amy L., Finkelstein L., Larisa D., Moewes A., Alexander, Zhidkov, Ivan S., McLeod, John A., Kurmaev, Ernst Z.   +6 more
core  

Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules. [PDF]

J Cheminform, 2022
Choi JY, Zhang P, Mehta K, Blanchard A, Lupo Pasini M.   +4 more
europepmc   +1 more source

Homo-lumo energy gap analysis of alkyl viologen with a positively charged aromatic ring

, 2010
In order to confirm the effects of positive charges of alkyl viologens (CnVCn, n = 3, 5, 7 and 9) with aromatic rings, the changes in the HOMO-LUMO energy gap have been studied using the cyclic-voltammetry, the UV-visible spectra, and the calculations of
H K Shin, S H Suh, Young Joo Kim, C H Kim, N S Lee   +4 more
core  

Solvent-induced local environment effect in plasmonic catalysis. [PDF]

Nanoscale Adv, 2023
Le T, Wang B.
europepmc   +1 more source

Computational and Experimental Evaluation of the Acid Corrosion Inhibition of Carbon Steel by 7-Methyl-2 Phenylimidazo[1,2-α]Pyridine

International Journal of Electrochemical Science, 2013
A newly synthesized 7-methyl-2-phenylimidazo[1,2-α]pyridine (MPP), was investigated as corrosion inhibitor of carbon steel in 1.0 M HCl solution using weight loss measurements, polarization and electrochemical impedance spectroscopy (EIS) methods ...
A. Anejjar, A. Zarrouk, R. Salghi, D. Ben Hmamou, H. Zarrok, S.S. Al-Deyab, M. Bouachrine, B. Hammouti, N. Benchat   +8 more
doaj   +1 more source

Unoccupied orbital energies of 1,4-benzenedithiol and the HOMO–LUMO gap [PDF]

, 2008
The energies of the temporary anion states of 1,4-benzenedithiol (BDT) are determined by electron scattering and compared with those computed by density functional theory (DFT) and Hartree–Fock (HF) methods. Using semi-empirical scalings derived from the
Burrow, Paul, Gallup, Gordon A, Scheer, Adam M.   +2 more
core  

Interaction of NH_3 gas on α-MoO_3 nanostructures — a DFT investigation

Condensed Matter Physics, 2017
The structural stability, electronic properties and NH_3 adsorption properties of pristine, Ti, Zr and F substituted α-MoO_3 nanostructures are successfully studied using density functional theory with B3LYP/LanL2DZ basis set. The structural stability of
V. Nagarajan, R. Chandiramouli
doaj   +1 more source

Theoretical screening into urea-based receptor as a promising toxic gas sensor upon SO2, NH3 and H2S

Chemical Physics Impact
The adsorption of toxic gases such as NH3, SO2, H2S, on 1,3 bis (4-nitrophenyl) urea (BNPU) was investigated via the M062X/6–311++ g (d, p) level of theory to evaluate the utility of BNPU-based gas sensors.
G.S. Gopika Krishnan, K. Muraleedharan
doaj   +1 more source

The First Tetrathiafulvalene− σ−Polynitrofluorene Diads: Low HOMO−LUMO Gap, Amphoteric Redox Behavior, and Charge Transfer Properties

, 2016
The synthesis, solution redox behavior, EPR, and intramolecular charge transfer properties of novel donor−acceptor diads of TTF−σ−A type (TTF = substituted tetrathiafulvalene, σ = saturated spacer, A = polynitrofluorene acceptor) are reported.
Jing P. Zhao (2986233), Dmitrii F. Perepichka (1494685), Martin R. Bryce (1448968), Eric J. L. McInnes (1315413)   +3 more
core   +1 more source

Impact of ZnO Decoration on Electronic Properties of Alkyl Substituted Thiophene–Carbazole Copolymer

Materials Open
This study analyzes the impact of zinc oxide (ZnO) decoration on the structure, stability and electronic properties of the alkyl-substituted thiophene-vinyl carbazole (3-MeTH-VCZ) copolymer, employing density functional theory (DFT)-based quantum ...
S. Pooja, S. Anurag, K. Rachana, S. Reena   +3 more
doaj   +1 more source