Results 281 to 290 of about 27,503 (307)

An insight to HOMO LUMO aspects in corrosion applications

Canadian Metallurgical Quarterly, 2022
H. S. Sujatha, M. Lavanya
openaire   +1 more source

Vibrational spectra, NBO, HOMO–LUMO and conformational stability studies of 4-hydroxythiobenzamide

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015
In this work, the experimental and theoretical study on molecular structure, vibrational spectral analysis of 4-hydroxythiobenzamide (HTB) have been reported. The solid phase FTIR (4000-400 cm(-1)) and FT-Raman spectra (3500-50 cm(-1)) were recorded.
openaire   +2 more sources

Moleküle mit sehr kleiner HOMO‐LUMO‐Energielücke

Angewandte Chemie, 2005
Dmitrii F. Perepichka, Martin R. Bryce
openaire   +1 more source

Molecular structure, spectroscopic (FT-IR, FT-Raman, NMR), HOMO-LUMO, chemical reactivity, AIM, ELF, LOL and Molecular docking studies on 1-Benzyl-4-(N-Boc-amino)piperidine

Journal of Molecular Structure, 2021
S Muthu
exaly  

Computational Investigation on Structural and Reactive Sites (HOMO-LUMO, MEP, NBO, NPA, ELF, LOL, RDG) Identification, Pharmacokinetic (ADME) Properties and Molecular Docking Investigation of (E)-4-((4-chlorobenzylidene) amino) Benzene Sulfonamide Compound

Analytical Chemistry Letters, 2022
S Muthu
exaly  

Novel oligothiophenes with reduced HOMO-LUMO band gap for Optoelectonics

2017
Here we present the synthesis of A-π-D-π-A thiophene-based oligomers (Figure 1); in the design of these materials we incorporated both electron-donor and electron-acceptor groups by having a central donor dithienosilole, two terminal methyldicyanovinyl acceptor groups and two bithienyl units, functionalised with alkyl or alkylsulfanyl chains, as π ...
Francesca Parenti, BUFFAGNI, MIRKO, Alfonso Zambon, Monica Caselli, Davide Vanossi, Adele Mucci   +5 more
openaire   +1 more source

HOMO-LUMO gaps of large polycyclic aromatic hydrocarbons and their implication on the quantum confinement behavior of flame-formed carbon nanoparticles

Proceedings of the Combustion Institute, 2023
Nikolaos Kateris, Amitesh S Jayaraman, Yu Wang   +2 more
exaly  

Large PAHs with Small HOMO-LUMO Gaps

Synfacts, 2011
openaire   +1 more source

High-rate aqueous zinc-organic battery achieved by lowering HOMO/LUMO of organic cathode

Energy Storage Materials, 2021
exaly  

Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8-Quinolinesulfonamide with molecular docking studies

Computational and Theoretical Chemistry, 2021
S Muthu
exaly