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3,093 results

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Page 1
Accurate molecular recognition from the lowest unoccupied molecular orbital.
Zhou X, Yang S, Han C. Zhou X, et al. Sci Rep. 2024 Oct 30;14(1):26125. doi: 10.1038/s41598-024-77605-1. Sci Rep. 2024. PMID: 39477994 Free PMC article.
The quantification of the lowest unoccupied molecular orbital level (LUMO) for molecular semiconductors is of great importance, because it determines the charge transport process and hence the performances of diverse electronic devices. ...By ta …
The quantification of the lowest unoccupied molecular orbital level (LUMO) for molecular semiconductors i …
Conformational stability, spectroscopic and computational studies, hikes' occupied molecular orbital, lowest unoccupied molecular orbital, natural bond orbital analysis and thermodynamic parameters of anticancer drug on nanotube-A review.
Ghasemi AS, Mashhadban F, Hoseini-Alfatemi SM, Sharifi-Rad J. Ghasemi AS, et al. Cell Mol Biol (Noisy-le-grand). 2015 Dec 24;61(8):74-8. Cell Mol Biol (Noisy-le-grand). 2015. PMID: 26718433 Review.
Density functional theory (DFT) calculations were using the Gauss view and the complexes were optimized by B3LYP method using B3LYP/6-31G (d, p) and B3LYP/6-311++G (d, p) basis set in the gas phase and water solution at 298.15K. The calculated hikes' occupied molecular …
Density functional theory (DFT) calculations were using the Gauss view and the complexes were optimized by B3LYP method using B3LYP/6-31G (d …
Oleuropein: Molecular Dynamics and Computation.
Gentile L, Uccella NA, Sivakumar G. Gentile L, et al. Curr Med Chem. 2017;24(39):4315-4328. doi: 10.2174/0929867324666170912102623. Curr Med Chem. 2017. PMID: 28901273 Review.
The objective of this review is to provide the molecular dynamics and computational mapping of oleuropein. METHOD: The oleuropein molecular bond sequential breaking mechanisms were analyzed through unimolecular reactions under electron spray ionization, collision ac …
The objective of this review is to provide the molecular dynamics and computational mapping of oleuropein. METHOD: The oleuropein …
Energy of the Lowest Unoccupied Molecular Orbital, Thiol Reactivity, and Toxicity of Three Monobrominated Water Disinfection Byproducts.
Pals JA, Wagner ED, Plewa MJ. Pals JA, et al. Environ Sci Technol. 2016 Mar 15;50(6):3215-21. doi: 10.1021/acs.est.5b05581. Epub 2016 Mar 1. Environ Sci Technol. 2016. PMID: 26854864 Free PMC article.
We used computational estimates of the energy of the lowest unoccupied molecular orbital (ELUMO) to predict thiol reactivity and additive toxicity among soft electrophile DBPs. ...BAN and BAM shared depletion of glutathione (GSH) or cellular thiols as …
We used computational estimates of the energy of the lowest unoccupied molecular orbital (ELUMO) to predict thio …
Hexaazatriphenylene derivatives with tunable lowest unoccupied molecular orbital levels.
Wang M, Li Y, Tong H, Cheng Y, Wang L, Jing X, Wang F. Wang M, et al. Org Lett. 2011 Aug 19;13(16):4378-81. doi: 10.1021/ol201717d. Epub 2011 Jul 27. Org Lett. 2011. PMID: 21793538
The study of their photophysical and electrochemical properties showed that their lowest unoccupied molecular orbital (LUMO) energy levels could be effectively tuned from -3.54 to -4.02 eV simply by increasing the number of pyrazine units in their m …
The study of their photophysical and electrochemical properties showed that their lowest unoccupied molecular orbita …
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.
Silvarajoo S, Osman UM, Kamarudin KH, Razali MH, Yusoff HM, Bhat IUH, Rozaini MZH, Juahir Y. Silvarajoo S, et al. Data Brief. 2020 Sep 9;32:106299. doi: 10.1016/j.dib.2020.106299. eCollection 2020 Oct. Data Brief. 2020. PMID: 32984485 Free PMC article.
The products were obtained in ethanolic solution from a reaction between ortho, meta and para derivatives of fluorophenyl isothiocyanate and hydrazine hydrate. This work presents the theoretical Molecular Electrostatic Potential (MEP) and Highest Occupied Molecular …
The products were obtained in ethanolic solution from a reaction between ortho, meta and para derivatives of fluorophenyl isothiocyanate and …
An Innovative Approach for Precise Identification of the Lowest Unoccupied Molecular Orbital Using the Parametric Equation of Motion.
Kumar D, Banuary M, Gupta AK. Kumar D, et al. J Chem Theory Comput. 2024 Jul 23;20(14):6009-6019. doi: 10.1021/acs.jctc.4c00470. Epub 2024 Jul 9. J Chem Theory Comput. 2024. PMID: 38982770
The lowest unoccupied molecular orbital (LUMO) plays a crucial role in quantum chemistry, but current quantum chemistry calculations fail to provide useful virtual orbitals, making it challenging to explore various processes such as photochemica …
The lowest unoccupied molecular orbital (LUMO) plays a crucial role in quantum chemistry, but current quantum ch …
Orbital redistribution in molecular nanostructures mediated by metal-organic bonds.
Yang Z, Corso M, Robles R, Lotze C, Fitzner R, Mena-Osteritz E, Bäuerle P, Franke KJ, Pascual JI. Yang Z, et al. ACS Nano. 2014 Oct 28;8(10):10715-22. doi: 10.1021/nn504431e. Epub 2014 Sep 26. ACS Nano. 2014. PMID: 25244124
The effect of metal-ligand hybridization with Au adatoms causes an energetic downshift of the DCV5T-Me2 lowest unoccupied molecular orbital (LUMO) with respect to the uncoordinated molecules on the surface. ...Our study shows that the alignment of m …
The effect of metal-ligand hybridization with Au adatoms causes an energetic downshift of the DCV5T-Me2 lowest unoccupied m …
Communication: Highest occupied molecular orbital-lowest unoccupied molecular orbital gaps of doped silicon clusters from core level spectroscopy.
Lau JT, Vogel M, Langenberg A, Hirsch K, Rittmann J, Zamudio-Bayer V, Möller T, von Issendorff B. Lau JT, et al. J Chem Phys. 2011 Jan 28;134(4):041102. doi: 10.1063/1.3547699. J Chem Phys. 2011. PMID: 21280677
A first application to vanadium doped silicon clusters confirms a striking size-dependence of their highest occupied-lowest unoccupied molecular orbital gaps....
A first application to vanadium doped silicon clusters confirms a striking size-dependence of their highest occupied-lowest unoccu …
3,093 results