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Abbreviation : HOMA
Long Form : harmonic oscillator model of aromaticity
No. Year Title Co-occurring Abbreviation
2020 Factors Governing the Chemical Stability and NMR Parameters of Uracil Tautomers and Its 5-Halogen Derivatives. DFT, NICS, PCM, SMD
2020 Heteroatom effects on aromaticity of five-membered rings in acenaphthylene analogs. ef, MCI, NICS
2020 Local aromaticity in polyacenes manifested by individual proton and carbon shieldings: DFT mapping of aromaticity. NICS
2020 Mutual Relations between Substituent Effect, Hydrogen Bonding, and Aromaticity in Adenine-Uracil and Adenine-Adenine Base Pairs. cSAR, EML, NBO, QTAIM, SE
2020 Substituent Effect in the First Excited Triplet State of Monosubstituted Benzenes. RO
2020 Substituent Effect on Triplet State Aromaticity of Benzene. NICS
2019 A DFT Study of the Modulation of the Antiaromatic and Open-Shell Character of Dibenzo[a,f]pentalene by Employing Three Strategies: Additional Benzoannulation, BN/CC Isosterism, and Substitution. d,p, FLU
2019 Assessing the Extent of pi-Electron Delocalization in Naphtho-Annelated Fluoranthenes by Means of Topological Ring-Currents. BRE, ef, HLPM, MCI, NICS
2019 Investigation of molecular structure and solvent/temperature effect on tautomerism in (E)-4,6-dibromo-3-methoxy-2-[(p-tolylimino)methyl]phenol, a new thermochromic Schiff base, by using XRD, FT-IR, UV-vis, NMR and DFT methods. ---
10  2019 Three Queries about the HOMA Index. GAI
11  2018 Aromaticity of benzene derivatives: an exploration of the Cambridge Structural Database. CSD
12  2018 Metal-Stabilized Quinoidal Dibenzo[ g, p]chrysene-Fused Bis-dicarbacorrole System. bis-Pd, EPR, NICS, PAH
13  2018 Supramolecular structures of rhenium(I) complexes mediated by ligand planarity via the interplay of substituents. FP
14  2017 Aromaticity of Nonplanar Fully Benzenoid Hydrocarbons. ef, NICS, SCI, TRE
15  2017 Aromaticity of peri- and para-Substituted Naphthalene-1-carbaldehyde. Comparison with 1-Nitronaphthalene. ---
16  2017 Evidence for a [17] pi-Electronic Full-Fledged Non-innocent Gallium(III)-Corrole Radical. AICD, ESR, NICS
17  2017 Metal-Ligand Cooperative Reactivity in the (Pseudo)-Dearomatized PNx(P) Systems: The Influence of the Zwitterionic Form in Dearomatized Pincer Complexes. NBO
18  2017 Unlocking the electronic genome of halogenobenzenes. DFT
19  2016 A DFT study on dihydropyrazine annulated linear polyacenes: aromaticity, stability and HOMO-LUMO energy modulation. Edh, LPAs, NICS
20  2016 Toward Molecular Magnets of Organic Origin via Anion-pi Interaction Involving m-Aminyl Diradical: A Theoretical Study. NICS, ZFS
21  2016 Twisted Polycyclic Aromatic Systems Prepared by Annulation of Bis(arylethynyl)arenes with Biphenylboronic Acids. NP, PAHs
22  2015 Aromatic Gain in a Supramolecular Polymer. NICS
23  2015 Borazine: spin blocker or not? DFT, IN, LUMO, NICS, SOMOs, TTF
24  2015 Local aromaticity in naphtho-annelated fluoranthenes: can the five-membered rings be more aromatic than the six-membered rings? BRE, ef, MCI, NICS
25  2015 Molecular reorganization of selected quinoline derivatives in the ground and excited states—Investigations via static DFT. AIM, ESIPT
26  2015 Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, thermodynamic analysis and normal coordinate analysis of Salicylaldehyde p-methylphenylthiosemicarbazone by density functional method. DFT, DOSs, NBO, NCA
27  2014 Effect of benzo-annelation on local aromaticity in heterocyclic conjugated compounds. ef, MCI, NICS, pef
28  2014 Substituent effects in nitro derivatives of carbazoles investigated by comparison of low-temperature crystallographic studies with density functional theory (DFT) calculations. DFT
29  2014 Substituent effects in trans-p,p'-disubstituted azobenzenes: X-ray structures at 100 K and DFT-calculated structures. DFT
30  2014 Substituents and environment influences on aromaticity of peri- and para-substituted naphthalenes. ---
31  2013 A comparative study of the aromaticity of pyrrole, furan, thiophene, and their aza-derivatives. ASE, MRE, RC, TRE
32  2013 Effect of benzoannulation on tautomeric preferences of 4,6-di(pyridin-2-yl)cyclohexane-1,3-dione. DFT
33  2012 1-[(1-ethoxypropylidene)amino]-2-ethyl-4-(4-hydroxybenzyl)imidazol-5(4H)-one. ---
34  2012 3,5-diphenyl-1,2,4-triazin-6(1H)-one: synthesis, and X-ray and DFT-calculated structures. DFT
35  2012 Comparative study of aromaticity in tetraoxa[8]circulenes. ef, MCI, NICS, pef
36  2012 Hydrogen bonding as a modulator of aromaticity and electronic structure of selected ortho-hydroxybenzaldehyde derivatives. AIM, d,p, NICS
37  2012 Local aromaticity of the five-membered rings in acenaphthylene derivatives. BRE, ef, MCI, NICS
38  2012 X-ray and DFT-calculated structures of a vanadyl Schiff base complex: (methanol-kappaO)[2-methoxy-6-({2-[(2-oxido-3-methoxybenzylidene)amino]benzyl}iminomethyl)phenolato-kappa4O1,N,N,O1']oxidovanadium(IV) monohydrate. DFT
39  2011 Dehydrotropylium-Co2(CO)6 ion: generation, reactivity and evaluation of cation stability. ---
40  2011 Density functional theoretical investigation of the aromatic nature of BN substituted benzene and four ring polyaromatic hydrocarbons. FLU, NICS, PDI
41  2011 Neutral radical and singlet biradical forms of meso-free, -keto, and -diketo hexaphyrins(1.1.1.1.1.1): effects on aromaticity and photophysical properties. AICD, ex, NICS, TPA
42  2010 A DFT study on the magnetostructural property of ferromagnetic heteroverdazyl diradicals with phenylene coupler. NICS
43  2010 Hexacoordinate bonding and aromaticity in silicon phthalocyanine. AIM, BO, DFT, DI, ELF, LOL, NICS, RCP
44  2009 Aromaticity of neutral and doubly charged polyacenes. BRE, HOMO
45  2008 A post-SCF complete basis set study on the recognition patterns of uracil and cytosine by aromatic and pi-aromatic stacking interactions with amino acid residues. ARG, His, NICS, Phe, Trp, Tyr
46  2008 Interplay of pi-electron delocalization and strain in [n](2,7)pyrenophanes. NICS
47  2008 Investigation of induced currents in cyclic forms of ortho-acylphenols and lithium analogues: does the lithium cation contribute to aromatic pi-electron delocalisation? ---
48  2008 Unambiguous identification of Mobius aromaticity for meso-aryl-substituted [28]hexaphyrins(1.1.1.1.1.1). ---
49  2007 Kekule structure count in corazulenic fullerenes. ---
50  2007 Long-distance structural consequences of H-bonding. How H-bonding affects aromaticity of the ring in variously substituted aniline/anilinium/anilide complexes with bases and acids. ---
51  2007 Theoretical studies on graphyne substructures: geometry, aromaticity, and electronic properties of the multiply fused dehydrobenzo[12]annulenes. NICS
52  2006 22pi smaragdyrin molecular conjugates with aromatic phenylacetylenes and ferrocenes: Syntheses, electrochemical, and photonic properties. MESP, TPA
53  2005 Aromaticity analysis of lithium cation/pi complexes of aromatic systems. FLU, NICS, PDI
54  2005 Corannulene and corazulene tiling of nanostructures. ---
55  2005 Local aromaticities in large polyacene molecules. BREs, NICS
56  2004 Local aromaticity of the six-membered rings in pyracylene. A difficult case for the NICS indicator of aromaticity. NICS, PDI
57  2003 The delocalization index as an electronic aromaticity criterion: application to a series of planar polycyclic aromatic hydrocarbons. DI, NICS
58  2002 Dications of fluorenylidenes. Relationship between electrochemical oxidation potentials and antiaromaticity in diphenyl-substituted fluorenyl cations. NICS
59  2002 Extent of cyclic pi-electron delocalization modification in exocyclically substituted fulvenes. ASE, NICS