Results 231 to 240 of about 89,778 (250)

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  

Molecular structure, HOMO and LUMO studies of Di(Hydroxybenzyl) diselenide by quantum chemical investigations

Materials Today: Proceedings, 2022
Vinay K Verma, Mridula Guin
exaly  

Explaining the Closure of Calculated HOMO-LUMO Gaps in Biomolecular Systems

2015
It is quite alarming that several publications exist in the literature raising serious questions about the applicability of DFT techniques to large-scale systems such as water clusters and proteins [1, 2, 3, 4, 5, 6].
openaire   +1 more source

Antiaromatic Lowering of the HOMO-LUMO Gap

Synfacts, 2009
openaire   +1 more source

Molecular structure and HOMO/LUMO analysis of 1,1'‐Spirobi[3H‐2,1‐benzoxaselenolene] by quantum chemical investigation

Macromolecular Symposia, 2021
Mridula Guin
exaly  

Experiments on the HOMO‐LUMO Nature of Metal‐Metal Bonds

Angewandte Chemie International Edition in English, 1979
Harald Beurich, Thomas Madach, Felix Richter, Heinrich Vahrenkamp   +3 more
openaire   +1 more source

Moleküle mit sehr kleiner HOMO‐LUMO‐Energielücke

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

Large PAHs with Small HOMO-LUMO Gaps

Synfacts, 2011
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 Janani, Hemamalini Rajagopal, S Muthu   +2 more
exaly  

Engineering a Small HOMO–LUMO Gap and Intramolecular C−H Borylation by Diborene/Anthracene Orbital Intercalation

Angewandte Chemie - International Edition, 2017
Sunewang R Wang, Merle Arrowsmith, Julian Böhnke   +2 more
exaly