Published in J Phys Chem A on October 09, 2008
To what extent can aromaticity be defined uniquely? J Org Chem (2002) 1.11
On the oligomeric state of DJ-1 protein and its mutants associated with Parkinson Disease. A combined computational and in vitro study. J Biol Chem (2007) 0.97
Application of AIM parameters at ring critical points for estimation of pi-electron delocalization in six-membered aromatic and quasi-aromatic rings. Chemistry (2007) 0.95
Quantitative and qualitative models for carcinogenicity prediction for non-congeneric chemicals using CP ANN method for regulatory uses. Mol Divers (2009) 0.93
(1Z,3Z)-1,4-Di(pyridin-2-yl)buta-1,3-diene-2,3-diol: the planar highly conjugated symmetrical enediol with multiple intramolecular hydrogen bonds. J Org Chem (2002) 0.92
Car-Parrinello simulation of an O-H stretching envelope and potential of mean force of an intramolecular hydrogen bonded system: application to a Mannich base in solid state and in vacuum. J Chem Phys (2007) 0.90
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. J Chem Inf Model (2007) 0.88
Super-delocalized valence isomer of coronene. J Org Chem (2006) 0.87
Are thermodynamic and kinetic stabilities correlated? A topological index of reactivity toward electrophiles used as a criterion of aromaticity of polycyclic benzenoid hydrocarbons. J Chem Inf Model (2009) 0.87
Interrelations between the mesomeric and electronegativity effects in para-substituted derivatives of phenol/phenolate and aniline/anilide H-bonded complexes: a DFT-based computational study. J Phys Chem A (2009) 0.86
Symmetry-adapted perturbation theory analysis of the N...HX hydrogen bonds. J Phys Chem A (2007) 0.86
Extent of cyclic pi-electron delocalization modification in exocyclically substituted fulvenes. J Org Chem (2002) 0.84
Modeling toxicity by using supervised kohonen neural networks. J Chem Inf Comput Sci (2003) 0.84
Spectroscopic properties of a strongly anharmonic Mannich base N-oxide. Chemphyschem (2008) 0.81
Graph-topological approach to magnetic properties of benzenoid hydrocarbons. Phys Chem Chem Phys (2009) 0.81
Complexes of 4-substituted phenolates with HF and HCN: energy decomposition and electronic structure analyses of hydrogen bonding. J Comput Chem (2012) 0.80
An analysis of substituent effects in ethane derivatives: the quantum theory of atoms in molecules approach. J Phys Chem A (2009) 0.80
Effects of tryptophan residue fluorination on streptavidin stability and biotin-streptavidin interactions via molecular dynamics simulations. J Mol Model (2008) 0.79
Investigations of an O-H...S hydrogen bond via Car-Parrinello and path integral molecular dynamics. J Comput Chem (2009) 0.79
Hydrogen bonding as a modulator of aromaticity and electronic structure of selected ortho-hydroxybenzaldehyde derivatives. J Phys Chem A (2011) 0.79
The phenalenyl motif: a magnetic chameleon. Chemistry (2007) 0.79
Direct observation of the substitution effects on the hydrogen bridge dynamics in selected Schiff bases--a comparative molecular dynamics study. J Chem Phys (2011) 0.79
Molecular property investigations of an ortho-hydroxy Schiff base type compound with the first-principle molecular dynamics approach. J Phys Chem B (2010) 0.78
Why are the kinked polyacenes more stable than the straight ones? A topological study and introduction of a new topological index of aromaticity. J Chem Inf Model (2008) 0.78
How the shape of the NH2 group depends on the substituent effect and H-bond formation in derivatives of aniline. J Phys Chem A (2007) 0.78
Effect of the H-bonding on aromaticity of purine tautomers. J Org Chem (2012) 0.78
Molecular modeling study of leflunomide and its active metabolite analogues. J Chem Inf Model (2005) 0.78
Molecular properties investigation of a substituted aromatic mannich base: dynamic and static models. J Chem Inf Model (2007) 0.78
Influence of bond fixation in benzo-annulated N-salicylideneanilines and their ortho-C(=O)X derivatives (X = CH3, NH2, OCH3) on tautomeric equilibria in solution. J Org Chem (2007) 0.77
Tautomerisation of thymine acts against the Hückel 4N + 2 rule. The effect of metal ions and H-bond complexations on the electronic structure of thymine. Org Biomol Chem (2014) 0.76
Toward a physical interpretation of substituent effects: the case of fluorine and trifluoromethyl groups. J Org Chem (2014) 0.76
Tautomeric equilibria and pi electron delocalization for some monohydroxyarenes--quantum chemical studies. J Org Chem (2006) 0.76
Hydrogen bridges of polycyclic aromatic systems with O-H···O bonds--a gas-phase vs. solid-state Car-Parrinello study. J Mol Model (2015) 0.75
Synthesis, immunological activity and theoretical study of new 5-substituted 3-methylisoxazole[5,4-d] 1,2,3-triazin-4-one derivatives. Acta Pol Pharm (2003) 0.75
Hydroxyl group as a substituent with varying electronic properties: effect of strength of H-bonding on charge density changes in Ph-OH…F⁻ complexes. J Mol Model (2010) 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
Search for new lead structures in the isoxazole heterocyclic system. Acta Pol Pharm (2003) 0.75
Effect of H-bonding and complexation with metal ions on the π-electron structure of adenine tautomers. Org Biomol Chem (2013) 0.75
Defining rules of aromaticity: a unified approach to the Hückel, Clar and Randić concepts. Phys Chem Chem Phys (2010) 0.75
Effect of the substituent and hydrogen bond on the geometry and electronic properties of OH and O(-) groups in para-substituted phenol and phenolate derivatives. J Phys Chem A (2010) 0.75
Conjugation paths in monosubstituted 1,2- and 2,3-naphthoquinones. J Phys Chem A (2011) 0.75
The effect of 5-substitution in the pyrimidine ring of dUMP on the interaction with thymidylate synthase: molecular modeling and QSAR. Bioorg Med Chem (2007) 0.75
Kohonen network study of aromatic compounds based on electronic and nonelectronic structure descriptors. J Chem Inf Model (2005) 0.75
Density functional calculation of the 2D potential surface and deuterium isotope effect on 13C chemical shifts in picolinic acid N-oxide. Comparison with experiment. J Am Chem Soc (2004) 0.75
Structural and spectroscopic properties of an aliphatic boronic acid studied by combination of experimental and theoretical methods. J Chem Phys (2008) 0.75
Routes of π-electron delocalization in 4-substituted-1,2-benzoquinones. J Org Chem (2010) 0.75