Published in J Am Chem Soc on July 03, 1996
Active components of frequently used β-blockers from the aspect of computational study. J Mol Model (2012) 0.90
The formation of endo-complexes between calixarenes and amines--a reinvestigation. J Mol Model (2006) 0.90
A computational approach to design energetic ionic liquids. J Mol Model (2013) 0.86
Computational design and structure-property relationship studies on heptazines. J Mol Model (2011) 0.83
Theoretical study of the novel sandwich compound [Au3Cl3Tr 2]2+. J Mol Model (2008) 0.83
Nucleus-independent chemical shift criterion for aromaticity in π-extended tetraoxa[8]circulenes. J Mol Model (2012) 0.82
Theoretical study on the series of [Au(3)Cl (3)M (2)] complexes, with M = Li, Na, K, Rb, Cs. J Mol Model (2009) 0.81
Potential use of some metal clusters as hydrogen storage materials--a conceptual DFT approach. J Mol Model (2010) 0.81
Aromatic character of heptafulvene and its complexes with halogen atoms. J Mol Model (2011) 0.81
Aromaticity of the completely annelated tetraphenylenes: NICS and GIMIC characterization. J Mol Model (2015) 0.80
Specificities of boron disubstituted sumanenes. J Mol Model (2012) 0.80
Aromatic C20F20 cage and its endohedral complexes X@C20F20 (X = H-, F-, Cl-, Br-, H, He). J Mol Model (2007) 0.80
Validation of the recently developed aromaticity index D3BIA for benzenoid systems. Case study: acenes. J Mol Model (2015) 0.80
Electronic structures of bisnoradamantenyl and bisnoradamantanyl dications and related species. J Mol Model (2013) 0.79
A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole. J Mol Model (2011) 0.79
One lithium atom binding with P-nitroaniline: lithium salts or lithium electrides? J Mol Model (2015) 0.79
Sequential metalation of benzene: electronic, bonding, magnetotropic and spectroscopic properties of coinage metalated benzenes studied by DFT. J Mol Model (2015) 0.79
Regression formulae for ab initio and density functional calculated chemical shifts. J Mol Model (2005) 0.78
Sigma- and pi- electron structure of aza-azoles. J Mol Model (2010) 0.78
DFT study of 1-butyl-3-methylimidazolium salicylate: a third-generation ionic liquid. J Mol Model (2015) 0.77
Planar π-aromatic C3h B6H(3)(+) and π-antiaromatic C2h B8H2: boron hydride analogues of D3h C3H(3)(+) and D2h C4H4. J Mol Model (2012) 0.77
Towards the design of cyclooxygenase (COX) inhibitors based on 4',5 di-substituted biphenyl acetic acid molecules: a QSAR study with a new DFT based descriptor - nucleus independent chemical shift. J Mol Model (2009) 0.76
Computational investigation on MB n (M = Li-Cs, Be-Ba, Sc-La and Ti; n = 28 and 38). J Mol Model (2016) 0.76
Theoretical study on the aromaticity from d-AOs in cationic X(3)(+) (X = Sc, Y, La) clusters. J Mol Model (2010) 0.76
Endohedral metalloborofullerenes M@B44 (M = Ca, Sr, Ba): a computational investigation. J Mol Model (2016) 0.75
Natural bond orbital, nuclear magnetic resonance analysis and hybrid-density functional theory study of σ-aromaticity in Al₂F₆, Al₂Cl₆, Al₂Br₆ and Al₂I₆. J Mol Model (2013) 0.75
Theoretical investigation of the aromaticity and electronic properties of protonated and unprotonated molecules in the series hexaphyrin(1.0.0.1.0.0) to hexaphyrin(1.1.1.1.1.1). J Mol Model (2015) 0.75
Structure, aromaticity, stability, and energetic performance of the analogues and derivatives of s-heptazine. J Mol Model (2014) 0.75
Electronic analysis of vanadium and iron complexes containing distorted aromatic rings. J Mol Model (2008) 0.75
A MP2 and DFT study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take into consideration? J Mol Model (2010) 0.75
From pure C₃₆ fullerene to cagelike nanocluster: a density functional study. J Mol Model (2013) 0.75
Computational quest for spherical C12B68 fullerenes with "magic" π-electrons and quasi-planar tetra-coordinated carbon. J Mol Model (2014) 0.75
Entropy versus aromaticity in the conformational dynamics of aromatic rings. J Mol Model (2012) 0.75
Metal-metal bonding and aromaticity in [M2(NHCHNH)3]2 (μ-E)2 (E = O, S; M = Nb, Mo, Tc, Ru, Rh). J Mol Model (2016) 0.75
Theoretical design study on photophysical property on oligomers based on spirobifluorene and carbazole-triphenylamine for PLED applications. J Mol Model (2012) 0.75
B30H8, B39H9(2-), B42H10, B48H10, and B72H12: polycyclic aromatic snub hydroboron clusters analogous to polycyclic aromatic hydrocarbons. J Mol Model (2012) 0.75
Structures and aromaticity of Cationic closo-BnHn-3(CO)3+ (n = 5-12). J Mol Model (2007) 0.75
Density functional studies of the stepwise substitution of pyridine, pyridazine, pyrimidine, pyrazine, and 1,3,5-triazine with BCO. J Mol Model (2014) 0.75
Theoretical study of the hydroxylation of phenols mediated by an end-on bound superoxo-copper(II) complex. J Biol Inorg Chem (2008) 0.75
Theoretical studies on the stability of salts formed by 3-substituted 6-nitraminotetrazines with different cations. J Mol Model (2014) 0.75
Aromaticity of azines through dyotropic double hydrogen transfer reaction. J Mol Model (2014) 0.75
Analysis of anisotropic effects in trinuclear metal carbonyl compounds by visualization of through-space NMR shielding. J Mol Model (2010) 0.75
Ab initio molecular orbital and density functional studies on the ring-opening reaction of oxetene. J Mol Model (2014) 0.75
Theoretical studies on benzo[1,2,4]triazine-based high-energy materials. J Mol Model (2014) 0.75
Influence of quantum dots on the aromaticity of thiosalicylic acid. J Mol Model (2013) 0.75
Natural bond orbital approach to the transmission of substituent effect through the fulvene and benzene ring systems. J Mol Model (2010) 0.75
Aromaticity and kinetic stability of fullerene C₃₆ isomers and their molecular ions. J Mol Model (2011) 0.75
A comparative study of the aromaticity of pyrrole, furan, thiophene, and their aza-derivatives. J Mol Model (2013) 0.75
Theoretical studies on all-metal binuclear sandwich-like complexes M2(η 4-E 4) 2 (M=Al, Ga, In; E=Sb, Bi). J Mol Model (2012) 0.75
Theoretical study of the solvent effect on the aromaticity of benzene: a NICS analysis. J Mol Model (2014) 0.75
Halogenation of carbyne complexes: isolation of unsaturated metallaiodirenium ion and metallabromirenium ion. Chem Sci (2015) 0.75
Ab initio and DFT study of the aromaticity of some Fulvalenes derived from Methylidenecyclopropabenzene. J Mol Model (2007) 0.75
A new approach for aromaticity criterion based on electrostatic field gradient. J Mol Model (2010) 0.75
Density functional studies of the stepwise substitution of pyrrole, furan, and thiophene with BCO. J Mol Model (2013) 0.75
Theoretical study of structure, bonding, and electronic behavior of novel sandwich compounds M₃(C6R6)₂ (M = Ni, Pd, Pt; R = H, F). J Mol Model (2012) 0.75
Aromaticity, response, and nonlinear optical properties of sumanene modified with boron and nitrogen atoms. J Mol Model (2014) 0.75
(Super)alkali atoms interacting with the σ electron cloud: a novel interaction mode triggers large nonlinear optical response of M@P₄ and M@C₃H₆ (M=Li, Na, K and Li₃O). J Mol Model (2013) 0.75
Aromaticity and electronic properties of Heterosuperbenzene (Heterohexabenzocoronene). J Mol Model (2007) 0.75
Double C-H bond activation of acetylene by atomic boron in forming aromatic cyclic-HBC2BH in solid neon. Chem Sci (2017) 0.75
DFT/TDDFT investigation on the chemical reactivities, aromatic properties, and UV-Vis absorption spectra of 1-butoxy-4-methoxybenzenepillar[5]arene constitutional isomers. J Mol Model (2016) 0.75
Stability and molecular properties of the boron-nitrogen alternating analogs of azulene and naphthalene: a computational study. J Mol Model (2017) 0.75
First hyperpolarizability of cyclooctatetraene modulated by alkali and alkaline earth metals. J Mol Model (2017) 0.75
Structures and aromaticity of X(2)Y(2)(-) (X = C, Si, Ge and Y = N, P, As) anions. J Mol Model (2009) 0.75
Computational investigations into the substituent effects of -N₃, -NF₂, -NO₂, and -NH₂ on the structure, sensitivity and detonation properties of N, N'-azobis(1,2,4-triazole). J Mol Model (2014) 0.75
Exohedral complexes of large fullerenes, a theoretical approach. J Mol Model (2017) 0.75
Bonding, aromaticity, and planar tetracoordinated carbon in Si2CH 2 and Ge 2CH 2. J Mol Model (2015) 0.75
Theoretical study of the oxidation mechanisms of thiophene initiated by hydroxyl radicals. J Mol Model (2015) 0.75