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Academic Article
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Comprehensive analysis of DNA strand breaks at the guanosine site induced by low-energy electron attachment.
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Academic Article
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InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance.
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Academic Article
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Theoretical studies on the intermolecular interactions of potentially primordial base-pair analogues.
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Academic Article
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Theoretical study of formamide decomposition pathways.
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Academic Article
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Hydrazine bisalane is a potential compound for chemical hydrogen storage. A theoretical study.
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Academic Article
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Theoretical studies on interactions between low energy electrons and protein-DNA fragments: valence anions of AT-amino acids side chain complexes.
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Academic Article
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Optimal descriptor as a translator of eclectic information into the prediction of membrane damage: the case of a group of ZnO and TiO2 nanoparticles.
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Academic Article
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Optimal nano-descriptors as translators of eclectic data into prediction of the cell membrane damage by means of nano metal-oxides.
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Academic Article
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Optimal descriptor as a translator of eclectic data into prediction of cytotoxicity for metal oxide nanoparticles under different conditions.
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Academic Article
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Novel approach for efficient predictions properties of large pool of nanomaterials based on limited set of species: nano-read-across.
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Academic Article
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In vivo toxicity of nitroaromatics: A comprehensive quantitative structure-activity relationship study.
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Academic Article
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Nano-QSAR: Model of mutagenicity of fullerene as a mathematical function of different conditions.
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Academic Article
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Adsorption of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) on a soil organic matter. A DFT M05 computational study.
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Academic Article
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Experimental and computational study of membrane affinity for selected energetic compounds.
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Academic Article
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Semi-correlations combined with the index of ideality of correlation: a tool to build up model of mutagenic potential.
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Academic Article
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Impact of Pharmaceuticals on the Environment: Risk Assessment Using QSAR Modeling Approach.
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Academic Article
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"Ideal correlations" for biological activity of peptides.
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Academic Article
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Evaluating genotoxicity of metal oxide nanoparticles: Application of advanced supervised and unsupervised machine learning techniques.
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Academic Article
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Theoretical Ab initio study of the effects of methylation on the nature of hydrogen bonding in A:T base pair.
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Academic Article
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Non-empirical study of the phosphorylation reaction catalyzed by 4-methyl-5-beta-hydroxyethylthiazole kinase: relevance of the theory of intermolecular interactions.
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Academic Article
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Prediction of CL-20 chemical degradation pathways, theoretical and experimental evidence for dependence on competing modes of reaction.
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Academic Article
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How short can the H...H intermolecular contact be? New findings that reveal the covalent nature of extremely strong interactions.
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Academic Article
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Excited state proton transfer in guanine in the gas phase and in water solution: a theoretical study.
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Academic Article
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Hydrogen-bonding interactions in the binding of loop 1 of fasciculin 2 to Torpedo californica acetylcholinesterase: a density functional theory study.
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Academic Article
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Effect of hydration on the lowest singlet PiPi* excited-state geometry of guanine: a theoretical study.
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Academic Article
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Oxime-induced reactivation of sarin-inhibited AChE: a theoretical mechanisms study.
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Academic Article
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Theoretical modeling study for the phosphonylation mechanisms of the catalytic triad of acetylcholinesterase by sarin.
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Academic Article
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Theoretical study of the kinetics and mechanism of the decomposition of trifluoromethanol, trichloromethanol, and tribromomethanol in the gas phase.
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Academic Article
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Systematic effect of benzo-annelation on oxo-hydroxy tautomerism of heterocyclic compounds. Experimental matrix-isolation and theoretical study.
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Academic Article
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Application of quantum-chemical approximations to environmental problems: Prediction of physical and chemical properties of TNT and related species.
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Concept
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Models, Theoretical
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Academic Article
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Using quasi-SMILES for the predictive modeling of the safety of 574 metal oxide nanoparticles measured in different experimental conditions.
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