Modeling adsorption of brominated, chlorinated and mixed bromo/chloro-dibenzo-p-dioxins on C60 fullerene using Nano-QSPR
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[1] J. Marcoux,et al. Book Reviews: Organisation for Economic Co-operation and Development. Long-Range Policy Planning in Education. Paris, France: Author, 1973. 391 pp. $7.75 , 1975, The SAGE Encyclopedia of Higher Education.
[2] W. Arnold. One electron oxidation potential as a predictor of rate constants of N-containing compounds with carbonate radical and triplet excited state organic matter. , 2014, Environmental science. Processes & impacts.
[3] R. Balasubramanian,et al. Recent advances in the use of graphene-family nanoadsorbents for removal of toxic pollutants from wastewater. , 2014, Advances in colloid and interface science.
[4] Judith C. Madden,et al. Toxicity of nanomaterials: Availability and suitability of data for the development of in silico models , 2013 .
[5] L. Marr,et al. Emissions of polycyclic aromatic hydrocarbons, polychlorinated dibenzo-p-dioxins, and dibenzofurans from incineration of nanomaterials. , 2013, Environmental science & technology.
[6] Jerzy Leszczynski,et al. Advancing risk assessment of engineered nanomaterials: application of computational approaches. , 2012, Advanced drug delivery reviews.
[7] Paola Gramatica,et al. QSAR Modeling is not “Push a Button and Find a Correlation”: A Case Study of Toxicity of (Benzo‐)triazoles on Algae , 2012, Molecular informatics.
[8] C. Iuga,et al. Tropospheric degradation of ethylene glycol monovinyl and divinyl ethers: A mechanistic and kinetic study , 2012 .
[9] T. Puzyn,et al. Combinatorial × Computational × Cheminformatics (C3) Approach to Characterization of Congeneric Libraries of Organic Pollutants , 2012, J. Chem. Inf. Model..
[10] A. Bauri,et al. Study of non-covalent interaction between a designed monoporphyrin and fullerenes (C60 and C70) in absence and presence of silver nanoparticles. , 2012, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.
[11] J. Leszczynski,et al. Predictions of Gibbs free energies for the adsorption of polyaromatic and nitroaromatic environmental contaminants on carbonaceous materials: efficient computational approach. , 2012, Langmuir : the ACS journal of surfaces and colloids.
[12] J. Falandysz,et al. Mixed poly-brominated/chlorinated biphenyls (PXBs): widespread food and environmental contaminants. , 2012, Environment international.
[13] G. da Silva. Reaction of methacrolein with the hydroxyl radical in air: incorporation of secondary O2 addition into the MACR + OH master equation. , 2012, The journal of physical chemistry. A.
[14] Martin Rose,et al. Mixed brominated/chlorinated dibenzo-p-dioxins, dibenzofurans and biphenyls: Simultaneous congener-selective determination in food. , 2011, Journal of chromatography. A.
[15] J. Leszczynski,et al. Can the Gibbs free energy of adsorption be predicted efficiently and accurately: an M05-2X DFT study. , 2011, The journal of physical chemistry. A.
[16] T. Karanfil,et al. Adsorption of aromatic compounds by carbonaceous adsorbents: a comparative study on granular activated carbon, activated carbon fiber, and carbon nanotubes. , 2010, Environmental science & technology.
[17] Tomasz Puzyn,et al. Predicting logarithmic values of the subcooled liquid vapor pressure of halogenated persistent organic pollutants with QSPR: How different are chlorinated and brominated congeners? , 2010 .
[18] Brian K Gullett,et al. Toxicity comparison of chlorinated and brominated dibenzo-p-dioxins and dibenzofurans in industrial source samples by HRGC/HRMS and enzyme immunoassay. , 2010, Environment international.
[19] P. Haglund,et al. Polybrominated and mixed brominated/chlorinated dibenzo-p-dioxins in sponge (Ephydatia fluviatilis) from the Baltic Sea. , 2009, Environmental science & technology.
[20] Madan Dubey,et al. Interaction of nucleic acid bases with single-walled carbon nanotube , 2009 .
[21] M. Rose,et al. Brominated dioxins (PBDD/Fs) and PBDEs in marine shellfish in the UK , 2009, Food additives & contaminants. Part A, Chemistry, analysis, control, exposure & risk assessment.
[22] M. Kleber,et al. Molecular-level interactions in soils and sediments: the role of aromatic pi-systems. , 2009, Environmental science & technology.
[23] Igor Linkov,et al. Emerging methods and tools for environmental risk assessment, decision-making, and policy for nanomaterials: summary of NATO Advanced Research Workshop , 2008, Journal of nanoparticle research : an interdisciplinary forum for nanoscale science and technology.
[24] K. Houk,et al. Sources of error in DFT computations of C-C bond formation thermochemistries: pi-->sigma transformations and error cancellation by DFT methods. , 2008, Angewandte Chemie.
[25] A. Alparone,et al. Validation of semiempirical PM6 method for the prediction of molecular properties of polycyclic aromatic hydrocarbons and fullerenes , 2008 .
[26] Tomasz Puzyn,et al. ConGENER – A Tool for Modeling of the Congeneric Sets of Environmental Pollutants , 2008 .
[27] Jerzy Leszczynski,et al. To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers , 2008 .
[28] Tomasz Puzyn,et al. Calculation of Quantum-Mechanical Descriptors for QSPR at the DFT Level: Is It Necessary? , 2008, J. Chem. Inf. Model..
[29] D. Steinberg,et al. Technometrics , 2008 .
[30] D. Truhlar,et al. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals , 2008 .
[31] C. Huck,et al. Development and application of C60-fullerene bound silica for solid-phase extraction of biomolecules. , 2007, Analytical chemistry.
[32] Paola Gramatica,et al. Principles of QSAR models validation: internal and external , 2007 .
[33] D. Truhlar,et al. A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions. , 2006, The Journal of chemical physics.
[34] C. Tohyama,et al. The 2005 World Health Organization reevaluation of human and Mammalian toxic equivalency factors for dioxins and dioxin-like compounds. , 2006, Toxicological sciences : an official journal of the Society of Toxicology.
[35] Donald G Truhlar,et al. Comparative DFT study of van der Waals complexes: rare-gas dimers, alkaline-earth dimers, zinc dimer, and zinc-rare-gas dimers. , 2006, The journal of physical chemistry. A.
[36] Alexandra Shulman-Peleg,et al. Interaction of c(60)-fullerene and carboxyfullerene with proteins: docking and binding site alignment. , 2006, Bioconjugate chemistry.
[37] Kun Yang,et al. Adsorption of polycyclic aromatic hydrocarbons by carbon nanomaterials. , 2006, Environmental science & technology.
[38] Paola Gramatica,et al. An Update of the BCF QSAR Model Based on Theoretical Molecular Descriptors , 2005 .
[39] Scott D. Kahn,et al. Current Status of Methods for Defining the Applicability Domain of (Quantitative) Structure-Activity Relationships , 2005, Alternatives to laboratory animals : ATLA.
[40] J. Pignatello,et al. Characterization of aromatic compound sorptive interactions with black carbon (charcoal) assisted by graphite as a model. , 2005, Environmental science & technology.
[41] J. West,et al. The Differential Cytotoxicity of Water-Soluble Fullerenes , 2004 .
[42] C. Urch,et al. Experimental Measurement of Noncovalent Interactions Between Halogens and Aromatic Rings , 2004, Chembiochem : a European journal of chemical biology.
[43] Wlodzimierz Kutner,et al. Electrocatalytic Properties and Sensor Applications of Fullerenes and Carbon Nanotubes , 2003 .
[44] Paola Gramatica,et al. The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models , 2003 .
[45] Desire L. Massart,et al. Representative subset selection , 2002 .
[46] F Balk,et al. Selecting chemical substances for the UN-ECE POP protocol. , 2002, Chemosphere.
[47] M. Prato,et al. Biological Applications of Fullerene Derivatives: A Brief Overview , 2001 .
[48] S. Wold,et al. PLS-regression: a basic tool of chemometrics , 2001 .
[49] D. Srivastava,et al. Local reactivity of fullerenes and nano-device applications , 2001 .
[50] Ya-zhi Zhao,et al. Quantitative Structure–Property Relationships for Octanol-Air Partition Coefficients of PCDD/Fs , 2001, Bulletin of environmental contamination and toxicology.
[51] K Tuppurainen,et al. Electronic eigenvalue (EEVA): a new QSAR/QSPR descriptor for electronic substituent effects based on molecular orbital energies. A QSAR approach to the Ah receptor binding affinity of polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs). , 2000, Chemosphere.
[52] V. Rotello,et al. Attachment of fullerenes to materials: The importance of backbone-fullerene interactions , 1997 .
[53] D. Schuster,et al. Biological applications of fullerenes. , 1996, Bioorganic & medicinal chemistry.
[54] R. Hites,et al. Estimating the Atmospheric Deposition of Polychlorinated Dibenzo-p-dioxins and Dibenzofurans from Soils. , 1995, Environmental science & technology.
[55] J. Landers,et al. The Ah receptor and the mechanism of dioxin toxicity. , 1991, The Biochemical journal.
[56] J. Landers,et al. Characterization of an inducible aryl hydrocarbon receptor-like protein in rat liver. , 1991, The Journal of biological chemistry.
[57] S. C. O'brien,et al. C60: Buckminsterfullerene , 1985, Nature.
[58] L. A. Stone,et al. Computer Aided Design of Experiments , 1969 .
[59] L. B. Ebert. Science of fullerenes and carbon nanotubes , 1996 .
[60] S. Safe,et al. Comparative toxicology and mechanism of action of polychlorinated dibenzo-p-dioxins and dibenzofurans. , 1986, Annual review of pharmacology and toxicology.
[61] Paola Gramatica,et al. Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs. , 2003, Environmental health perspectives.