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■ Abbreviation / Long Form : HOMO-LUMO / highest occupied molecular orbital-lowest unoccupied molecular orbital

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Total Number of Papers: 72
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Abbreviation:   HOMO-LUMO  (>> Co-occurring Abbreviation)
Long Form:   highest occupied molecular orbital-lowest unoccupied molecular orbital
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No. Year Title Co-occurring Abbreviation
2022 Binding Energy of Triplet Excitons in Nonfullerene Acceptors: The Effects of Fluorination and Chlorination. NFAs
2022 Molecular Adsorption of H2 on Small Neutral Silver-Copper Bimetallic Nanoparticles: A Search for Novel Hydrogen Storage Materials. ---
2022 Predicting Dinitrogen Activation by Five-Electron Boron-Centered Radicals. ---
2022 Theoretical Study of CO Adsorption Interactions with Cr-Doped Tungsten Oxide/Graphene Composites for Gas Sensor Application. DFT, NBO, PES
2021 Atomic and Electronic Structure of Pilus from Geobacter sulfurreducens through QM/MM Calculations: Evidence for Hole Transfer in Aromatic Residues. MD, QM/MM
2021 Comparison of (5 + 2) Cycloadditions Involving Oxidopyrylium and Oxidopyridinium Ions: Relative Reactivities. ---
2021 Density functional theory studies of the antioxidants-a review. HAT, HOMO, MTDLs, PCM, SDD
2021 Electrocatalysis of Endosulfan Based on Fe3O4: An Experimental and Computational Approach. DFT, EDS, f-MWCNTs, GCE
2021 Improving the Solubility of Hexanuclear Heterometallic Extended Metal Atom Chain Compounds in Nonpolar Solvents by Introducing Alkyl Amine Moieties. HMSCs
10  2021 Investigation of the Stability Mechanisms of Eight-Atom Binary Metal Clusters Using DFT Calculations and k-means Clustering Algorithm. ---
11  2021 Nonexponential Length Dependence of Molecular Conductance in Acene-Based Molecular Wires. DFT, NEGF
12  2021 Quantitation of volatile aldehydes using chemoselective response dyes combined with multivariable data analysis. CRDs, DFT, RMSEP, Si-PLS, VAs
13  2021 SERS Selective Enhancement on Monolayer MoS2 Enabled by a Pressure-Induced Shift from Resonance to Charge Transfer. CT, PI-SERS, SERS
14  2021 Small Amount Makes a Big Difference: Critical (n - 1)d Valence Orbitals of Heavy Alkaline Earth Metals inside Cage Clusters. Aes, AOs
15  2021 Structural Evolution, Electronic Structures, and Vibrational Properties of Anionic LuGen (n = 5-17) Clusters: From Lu-Linked to Lu-Encapsulated Configurations. UV-vis
16  2021 Synthesis of a New Amino-Furopyridine-Based Compound as a Novel Fluorescent pH Sensor in Aqueous Solution. AFP, DFT
17  2021 Theoretical investigations on the antioxidant potential of a non-phenolic compound thymoquinone: a DFT approach. BDE, DFT, ETE, HA, HAT, IP, MEP, PA, PDE, SET-PT, SPLET, TQ
18  2021 Thermochemical Properties and Growth Mechanism of the Ag-Doped Germanium Clusters, AgGe n lamda with n = 1-13 and lamda = -1, 0, and +1. EA, IP, PES
19  2021 Time-Resolved Excited-State Analysis of Molecular Electron Dynamics by TDDFT and Bethe-Salpeter Equation Formalisms. DeltaPDOS, TCM, TDDFT
20  2021 Unraveling the Atomic Structures of 10-Electron (10e) Thiolate-Protected Gold Nanoclusters: Three Au32(SR)22 Isomers, One Au28(SR)18, and One Au33(SR)23. GUM
21  2021 UV-Assisted Li+-Catalyzed Radical Grafting Polymerization of Vinyl Ethers: A New Strategy for Creating Hydrolysis-Resistant and Long-Lived Polymer Brushes as a "Smart" Surface Coating. DCA, PVEs
22  2020 as-Indaceno[3,2,1,8,7,6-ghijklm]terrylene as a near-infrared absorbing C70-fragment. NIR
23  2020 Bridged-Selective Intramolecular Diels-Alder Reactions in the Synthesis of Bicyclo[2.2.2]octanes. DFT, IMDA
24  2020 Computational Approach to Understanding the Electrocatalytic Reaction Mechanism for the Process of Electrochemical Oxidation of Nitrite at a Ni-Co-Based Heterometallo-Supramolecular Polymer. CCVS, ERM, ET, HMSMP, LLCT, MLCT, RU, SMP, TSs
25  2020 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. MEP
26  2020 Guidelines for beta-Lactam Synthesis: Glycal Protecting Groups Dictate Stereoelectronics and [2+2] Cycloaddition Kinetics. NBO
27  2020 Two-dimensional growth mode of thiolate-protected gold nanoclusters Au28+4n(SR)20+2n (n = 0-8): compared with their one-dimensional growth mode. ---
28  2019 Correlation data of (Z)-1-[4-(trifluoromethyl)benzylidene]thiosemicarbazide via spectroscopic methods and Density Functional Theory studies. 13C NMR, FTIR, MEP
29  2019 Intermetallic Differences at CdS-Metal (Ni, Pd, Pt, and Au) Interfaces: From Single-Atom to Subnanometer Metal Clusters. ---
30  2019 Spectroscopic and Time-Dependent DFT Study of the Photophysical Properties of Substituted 1,4-Distyrylbenzenes. DSBs, ED, EW
31  2018 Capturing Volatile Organic Compounds Employing Superalkali Species. AEA, AIE, BE, VOCs
32  2018 Structural and biological study of synthesized anthraquinone series of compounds with sulfonamide feature. CT, ESI-MS, FTIR, NMR
33  2018 [Design and Synthesis of Functional pi Molecules and Their Application to Near-IR Materials]. Pcs
34  2017 Energy Gap Law for Exciton Dynamics in Gold Cluster Molecules. ---
35  2017 Evaluation of the phototoxicity of unsubstituted and alkylated polycyclic aromatic hydrocarbons to mysid shrimp (Americamysis bahia): Validation of predictive models. PAHs
36  2017 Gas phase anion photoelectron spectroscopy and theoretical investigation of gold acetylide species. ---
37  2017 Intense fluorescence of Au20. DFT
38  2017 Practical Synthesis of Chalcone Derivatives and Their Biological Activities. DPPH, LPS
39  2017 Reduction of carbon dioxide with a superalkali. ---
40  2016 Reactivity Indexes of Fullerene and Bismullene Mixed Clusters: How the Intruders Modify the Properties. ---
41  2015 Gas-Phase Thermal Tautomerization of Imidazole-Acetic Acid: Theoretical and Computational Investigations. TS
42  2015 Interconversion between Superatomic 6-Electron and 8-Electron Configurations of M@Au₂₄(SR)₁₈ Clusters (M = Pd, Pt). 1.35 eV
43  2015 Luminescent Di- and Trinuclear Boron Complexes Based on Aromatic Iminopyrrolyl Spacer Ligands: Synthesis, Characterization, and Application in OLEDs. OLEDs
44  2015 Multifunctional composites of chiral valine derivative Schiff base Cu(II) complexes and TiO2. CD, CV, DFT, RRDE, TD-DFT
45  2014 Experimental Raman and IR spectral and theoretical studies of vibrational spectrum and molecular structure of Pantothenic acid (vitamin B5). ESP, NBO, PEDs
46  2014 Ultrafast dynamical study of pyrene-N,N-dimethylaniline (PyDMA) as an organic molecular diode in solid state. MOs, PyDMA
47  2013 Atomic structure and edge magnetism in MoS(2+x) parallelogram shaped platelets. ---
48  2013 Experimental and theoretical studies of vibrational spectrum and molecular structure and related properties of pyridoxine (vitamin B6). DFT, ESP, NBO, PEDs
49  2013 Molecular Design of Porphyrins for Dye-Sensitized Solar Cells: A DFT/TDDFT Study. DFT, DSSCs
50  2012 Fabrication of unipolar graphene field-effect transistors by modifying source and drain electrode interfaces with zinc porphyrin. FETs, Pt, rGO, SAMs
51  2011 Structural elucidation and regioselective functionalization of an unexplored carbide cluster metallofullerene Sc2C2@C(s)(6)-C82. ---
52  2011 Structures of Pb(n) (n = 21-30) clusters from first-principles calculations. DFT, GA, PBE, TB
53  2011 Synthesis, reactivity, and properties of N-fused porphyrin manganese(I) tricarbonyl complexes. ---
54  2010 A density-functional study of heterometallic Cr-based molecular rings. ---
55  2009 Correlations of the stability, static dipole polarizabilities, and electronic properties of yttrium clusters. ---
56  2009 Tailoring the photoluminescence properties of ionic iridium complexes. LLCT, MLCT
57  2009 Theoretical study of the effect of ethynyl group on the structure and electrical properties of phenyl-thiadiazole systems as precursors of electron-conducting materials. ---
58  2008 Ab initio calculation of carbon clusters. II. Relative stabilities of fullerene and nonfullerene C24. NICS
59  2008 Oscillation of absorption bands of Zn(1-x)Mn(x)S clusters: an experimental and theoretical study. ---
60  2008 Size- and shape-dependent polarizabilities of sandwich and rice-ball Co(n)Bz(m) clusters from density functional theory. ---
61  2007 Computational investigation of TiSin (n=2-15) clusters by the density-functional theory. ---
62  2007 Exohedral silicon fullerenes: SiNPtN/2 (20 CN, CN, Si60
63  2007 Valence of D5h C50 fullerene. ---
64  2006 A computational investigation of copper-doped germanium and germanium clusters by the density-functional theory. TM
65  2006 Binding at molecule/gold transport interfaces. V. Comparison of different metals and molecular bridges. ---
66  2006 Geometries and electronic properties of the neutral and charged rare earth Yb-doped Si(n) (n = 1-6) clusters: a relativistic density functional investigation. HC, MP
67  2006 Geometries and electronic properties of the tungsten-doped germanium clusters: WGen (n = 1-17). TM
68  2006 Influence of isomerization on nonlinear optical properties of molecules. DFT, NLO
69  2006 Local aromaticity in natural nucleobases and their size-expanded benzo-fused derivatives. FLU, PDI
70  2006 Mixed substituted porphyrins: structural and electrochemical redox properties. ---
71  2006 Scanning tunneling microscopy and scanning tunneling spectroscopy studies of planar and nonplanar naphthalocyanine on graphite (0001). Part 2: tip-sample distance-dependent I-V spectroscopy. HOPG, LDOS, Nc
72  2003 Electron delocalization in cross-conjugated p-phenylenevinylidene oligomers. ---