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Abbreviation : LOL
Long Form : localized orbital locator
No. Year Title Co-occurring Abbreviation
2020 A theoretical study of the reactivity of ethene and benzophenone with a hyper-coordinated alkene containing a so-called E=E (E = C, Si, Ge, Sn, and Pb) unit. DFT, NBO
2020 Ionic-caged heterometallic bismuth-platinum complex exhibiting electrocatalytic CO2 reduction. CPE, CV, FE, LOBA, NBO, TOF, XAFS
2020 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. DFT, ELF, MEP, NBO, NLO, PES
2020 Spectroscopic and quantum computational study on naproxen sodium. ELF
2020 Spectroscopic elucidation (FT-IR, FT-Raman and UV-visible) with NBO, NLO, ELF, LOL, drug likeness and molecular docking analysis on 1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole: An antiprotozoal agent. 1EMI, ELF, FMO, NBO
2019 Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach. DFT, ELF, FMO, MD, NBO, NLO
2019 Ln-Pt electron polarization effects on the magnetic relaxation of heterometallic Ho- and Er-Pt complexes. NBO, XAFS
2019 Redetermination of the Structure of a Water-Soluble Hypervalent Iodine(V) Reagent AIBX and Its Synthetic Utility in the Oxidation of Alcohols and Synthesis of Isoxazoline N-Oxides. ---
2018 Mechanochemical formation of chlorinated phenoxy radicals and their roles in the remediation of hexachlorobenzene contaminated soil. ESR, HCB, MCD, POPs, XPS
10  2018 Slow Magnetic Relaxation in a Palladium-Gadolinium Complex Induced by Electron Density Donation from the Palladium Ion. TM-Ln, XANES
11  2018 Theoretical Descriptors of Electrides. DFT, ELF
12  2017 Theoretical analysis of the binding of iron(III) protoporphyrin IX to 4-methoxyacetophenone thiosemicarbazone via DFT-D3, MEP, QTAIM, NCI, ELF, and LOL studies. ELF, MAPTSC, MEP, NCI, QTAIM
13  2016 Computational Modeling of the Catalytic Cycle of Glutathione Peroxidase Nanomimic. ELF, QTAIM, RDS, SAPE
14  2016 Infrared Spectra of Novel NgBeSO2 Complexes (Ng = Ne, Ar, Kr, Xe) in Low Temperature Matrixes. WBI
15  2014 Electron density analysis of 1-butyl-3-methylimidazolium chloride ionic liquid. AIM, BMIMCl, DAM, NBO
16  2014 Gold chloride clusters with Au(III) and Au(I) probed by FT-ICR mass spectrometry and MP2 theory. ESI-MS, H2O, NBO
17  2013 The molecular, electronic, bonding, and photophysical features of the [(c-Pt3)Tl(c-Pt3)]+ inorganic metallocenes. cd, CDA, EDA, NBO, RDG
18  2012 How are small endohedral silicon clusters stabilized? ---
19  2011 How do electron localization functions describe pi-electron delocalization? ELF, ELI-D
20  2010 Hexacoordinate bonding and aromaticity in silicon phthalocyanine. AIM, BO, DFT, DI, ELF, HOMA, NICS, RCP
21  2009 CheckDen, a program to compute quantum molecular properties on spatial grids. ELF
22  2009 Chemical bonding in view of electron charge density and kinetic energy density descriptors. NBO, NRT, QTAIM
23  2009 Hypovalency--a kinetic-energy density description of a 4c-2e bond. ---
24  2003 An improved algorithm to locate critical points in a 3D scalar field as implemented in the program MORPHY. ELF, LJF