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Academic Article
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Predicting water solubility of congeners: chloronaphthalenes--a case study.
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Academic Article
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Implicit electrostatic solvent model with continuous dielectric permittivity function.
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Academic Article
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Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes.
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Academic Article
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Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles.
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Academic Article
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QSAR modeling of acute toxicity on mammals caused by aromatic compounds: the case study using oral LD50 for rats.
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Academic Article
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Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study.
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Academic Article
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CORAL: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical.
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Academic Article
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Evaluation criteria for the quality of published experimental data on nanomaterials and their usefulness for QSAR modelling.
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Academic Article
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Alkaline hydrolysis of hexahydro-1,3,5-trinitro-1,3,5-triazine: M06-2X investigation.
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Academic Article
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Causation or only correlation? Application of causal inference graphs for evaluating causality in nano-QSAR models.
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Academic Article
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Ecotoxicological Modeling, Ranking and Prioritization of Pharmaceuticals Using QSTR and i-QSTTR Approaches: Application of 2D and Fragment Based Descriptors.
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Academic Article
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Diffusion of energetic compounds through biological membrane: Application of classical MD and COSMOmic approximations.
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Academic Article
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Applicability Domain: A Step Toward Confident Predictions and Decidability for QSAR Modeling.
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Academic Article
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Theoretical study of interaction of urate with li(+), na(+), k(+), be(2+), mg(2+), and ca(2+) metal cations.
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Academic Article
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Physical nature of ethidium and proflavine interactions with nucleic acid bases in the intercalation plane.
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Academic Article
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Cooperativity in hydrogen-bonded interactions: ab initio and "atoms in molecules" analyses.
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Academic Article
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Barrier-free proton transfer in the valence anion of 2'-deoxyadenosine-5'-monophosphate. II. A computational study.
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Academic Article
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Thermodynamics and kinetics of intramolecular water assisted proton transfer in Na+ -1-methylcytosine water complexes.
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Academic Article
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Leading RNA tertiary interactions: structures, energies, and water insertion of A-minor and P-interactions. A quantum chemical view.
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Concept
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Algorithms
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Academic Article
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The validation of predictive potential via the system of self-consistent models: the simulation of blood-brain barrier permeation of organic compounds.
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