Linear free energy relationships of half-wave reduction potentials of (E)-4-aryl-4-oxo-2-butenoic acids

Authors: Ferenc T. Pastora and Branko J. Drakulić
Publication year: 2010
Journal / Book title: Tetrahedron Letters

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Calculation of quantum-mechanical Descriptors for QSPR at the DFT level: Is it necessary?

Author(s): Puzyn T (Puzyn, Tomasz), Suzuki N (Suzuki, Noriyuki), Haranczyk M (Haranczyk, Maciej), Rak J (Rak, Janusz)
Publication year: 2008
Journal / Book title: JOURNAL OF CHEMICAL INFORMATION AND MODELING

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Linear free energy relationship based estimates for the congener specific relative reductive defluorination rates of perfluorinated alkyl compounds

Author(s): Rayne S (Rayne, Sierra), Forest K (Forest, Kaya), Friesen KJ (Friesen, Ken J.)
Publication year: 2009
JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART A-TOXIC/HAZARDOUS SUBSTANCES & ENVIRONMENTAL ENGINEERING

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A tentative quantitative structure–toxicity relationship study of benzodiazepine drugs

Authors: Simona Funar-Timofei, Daniela Ionescu, Takahiro Suzuki
Publication year: 2010
Journal / Book title: Toxicology in Vitro

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Reliability of bond dissociation enthalpy calculated by the PM6 method and experimental TEAC values in antiradical QSAR of flavonoids

Authors: Dragan Amića and Bono Lučić
Publication year: 2010
Journal / Book title: Bioorganic & Medicinal Chemistry

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How the energy evaluation method used in the geometry optimization step affect the quality of the subsequent QSAR/QSPR models

Author(s): Asmund Rinnan, Niels Johan Christensen and Søren Balling Engelsen
Publication year: 2010
Journal / Book title: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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