Results 1 to 10 of about 27,503 (307)

Electrostatic considerations affecting the calculated HOMO–LUMO gap in protein molecules [PDF]

Journal of Physics: Condensed Matter, 2013
A detailed study of energy differences between the highest occupied and lowest unoccupied molecular orbitals (HOMO-LUMO gaps) in protein systems and water clusters is presented. Recent work questioning the applicability of Kohn-Sham density-functional theory to proteins and large water clusters (E. Rudberg, J. Phys.: Condens. Mat. 2012, 24, 072202) has
Greg Lever, Daniel J. Cole, Nicholas D. M. Hine, Peter D. Haynes, M. C. Payne   +4 more
openalex   +7 more sources

The HOMO-LUMO Gap as Discriminator of Biotic from Abiotic Chemistries. [PDF]

Life (Basel)
Low-molecular-mass organic chemicals are widely discussed as potential indicators of life in extraterrestrial habitats. However, demarcation lines between biotic chemicals and abiotic chemicals have been difficult to define. Here, we have analyzed the potential utility of the quantum chemical property, HOMO-LUMO gap (HLG), as a novel proxy variable of ...
Abrosimov R, Moosmann B.
europepmc   +5 more sources

Fullerene structures and Pt absorbed on Graphene structures with HOMO, LUMO and Total energy properties

, 2023
Tien-Sinh Vu, Hieu‐Chi Dam
openalex   +2 more sources

Theoretical Study of Tautomeric Equilibrium, the Stability, Polarizability, HOMO-LUMO Analysis and Acidity of 4,4-diméthyl-3,4-dihydroquinolin-2(1H)-one Derivatives [PDF]

, 2019
Lucie Affoué Bede, Benjamine Amon Assoma, Latyfatou Laye Alao, Denis Kicho Yapo, Soleymane Koné   +4 more
openalex   +1 more source

Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies. [PDF]

Heliyon, 2020
Rahuman MH, Muthu S, Raajaraman BR, Raja M, Umamahesvari H.   +4 more
europepmc   +1 more source

Theoretical investigations on the HOMO–LUMO gap and global reactivity descriptor studies, natural bond orbital, and nucleus-independent chemical shifts analyses of 3-phenylbenzo[ d ]thiazole-2(3 H )-imine and its para -substituted derivatives: Solvent and substituent effects [PDF]

, 2020
Marzieh Miar, Abolfazl Shiroudi, Khalil Pourshamsian, Ahmad Reza Oliaey, Farhad Hatamjafari   +4 more
openalex   +1 more source

Sequential Ag doping of Au₂₅ ^- atomically precise nanoclusters induces alternating positive and negative shifts of the HOMO-LUMO gap. [PDF]

Chem Sci
Fagan JW, Syed N, Wen W, Hernández HM, Muñoz-Castro A, Johnson CJ.   +5 more
europepmc   +1 more source

PES, molecular structure, spectroscopic (FT-IR, FT-Raman), electronic (UV-Vis, HOMO-LUMO), quantum chemical and biological (docking) studies on a potent membrane permeable inhibitor: dibenzoxepine derivative. [PDF]

Heliyon, 2020
Sevvanthi S, Muthu S, Raja M, Aayisha S, Janani S.   +4 more
europepmc   +1 more source

Effect of Molecular Structure on the B3LYP-Computed HOMO-LUMO Gap: A Structure -Property Relationship Using Atomic Signatures. [PDF]

ACS Omega
Mohamed A, Visco DP, Breimaier K, Bastidas DM.   +3 more
europepmc   +1 more source

Dataset of theoretical Molecular Electrostatic Potential (MEP), Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital (HOMO-LUMO) band gap and experimental cole-cole plot of 4-(ortho-, meta- and para-fluorophenyl)thiosemicarbazide isomers. [PDF]

Data Brief, 2020
Silvarajoo S, Osman UM, Kamarudin KH, Razali MH, Yusoff HM, Bhat IUH, Rozaini MZH, Juahir Y.   +7 more
europepmc   +1 more source