402 results on '"Forest, Kaya"'
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52. Comparative theoretical investigation on the isomerization energies of long-chain perfluoroalkanes: A case study with perfluorooctanoic acid congeners
53. Relative gas-phase free energies for the C 3 through C 8 linear and branched perfluorinated sulfonic acids: Implications for kinetic versus thermodynamic control during synthesis of technical mixtures and predicting congener profile inputs to environmental systems
54. Gas phase enthalpies of formation for aminonitroacetylene, aminonitromethane, and diaminodinitromethane: A Gaussian-4 (G4) theoretical study
55. Correlations between experimental and theoretical adiabatic ionization energies for organic compounds and rate constants for atmospheric reactions with hydroxyl radicals
56. Comparative theoretical investigation on the isomerization energies of long-chain perfluoroalkanes: A case study with perfluorooctane sulfonic acid congeners
57. Temporal trends in annual water yields from the Mackenzie, Saskatchewan-Nelson, Churchill, and Missouri-Mississippi River watersheds in western and northern Canada
58. Theoretical study on the gas and solution phase enthalpies, free energies, and equilibrium constants for the isomerization of [1.1]paracyclophane derivatives as potential molecular switches
59. Comparative study on the gas to solution phase solvation free energies of model combustion flue gas compounds (N~2~, O~2~, CO~2~, H~2~O, SO~2~, and CO) in 178 organic solvents using the IEFPCM-UFF, CPCM, and SMD implicit solvent models at the Gaussian-4 (G4) level of theory
60. Performance of the M062X density functional against the ISOL set of benchmark isomerization energies for large organic molecules
61. Comparative density functional theory study on the relative gas phase enthalpies and free energies of formation for the mono- through hepta-halogenated (X=F, Cl, Br) anthraquinones
62. Structures, enthalpies of formation, and ionization energies for the parent and binary mixed carbon, silicon, nitrogen, and phosphorus cubane derivatives: A G4MP2 theoretical study
63. Geometries of the perchlorinated and perbrominated C~3~ through C~6~ n-alkanes: A comparative density functional theory study
64. Octanol/water distribution coefficients of the C~1~ through C~7~ perfluoro-n-alkyl sulfonates: Comparison of the IEFPCM-UFF, CPCM, and SMD solvation models
65. Gas phase hydration, bond dissociation enthalpies, and acidity of aldehydes: A CBS-Q//B3, G4MP2, and G4 theoretical study of substituent effects
66. Theoretical studies on the all-anti zigzag geometries of perfluoro-n-alkyl chains
67. Gas phase bond dissociation enthalpies and enthalpies of isomerization/reaction for small hydrocarbon combustion related compounds between 300 and 1500 K: A comparison of Gaussian-4 (G4) theoretical values against experimental data
68. Gas phase constant pressure heat capacities (C~p,gas~) for the C~1~ through C~10~ straight chain alkanes, isobutane, hydrogen atom, hydroxyl and methyl radicals, and water between 298.15 and 1500 K: A comparison of theoretical values against experimental data
69. Historical Trends in Annual Water Yields for the Okanagan Basin, British Columbia, Canada
70. Accuracy of computational solvation free energies for neutral and ionic compounds: Dependence on level of theory and solvent model
71. Performance of the major semiempirical, ab initio, and density functional theory methods in evaluating isomerization enthalpies for linear to branched heptanes
72. Performance of the ALOGPS 2.1 program for octanol-water partition coefficient prediction with organic chemicals on the Canadian Domestic Substances List
73. Aqueous phase hydration and hydrate acidity of perfluoroalkyl and n:2 fluorotelomer aldehydes
74. Re-evaluating the list of high-production chemicals predicted to become Arctic contaminants
75. Gas phase homolytic bond dissociation enthalpies of common laboratory solvents: A G4 theoretical study
76. Gas phase carbon acidity and correlations with aqueous pK~a~ values: A comparison of B3LYP/6-311++G(d,p), Gaussian-4 (G4), and experimental approaches
77. Theoretical studies on the pK~a~ values of perfluoroalkyl carboxylic acids
78. Modeling the hydrolysis of the polymeric brominated flame retardants BC-58 and FR-1025
79. Theoretical studies on the pK~a~ values of perfluoroalkyl carboxylic acids: Non-helical conformation acidity constants for n-perfluorooctanoic acid (n-PFOA)
80. Comparative semiempirical, ab initio, and DFT study on the thermodynamic properties of linear and branched PFSA/Fs, PFCA/Fs, and perhydroalkyl sulfonic acids, alkanes, and alcohols
81. Performance of the ALOGPS 2.1 program for octanol-water partition coefficient prediction with organic chemicals on the Canadian Domestic Substances List
82. Theoretical studies on the pK~a~ values of perfluoroalkyl carboxylic acids: Chain helicity
83. Modeling the hydrolysis of perfluorinated compounds containing carboxylic and phosphoric acid ester functions, alkyl iodides, and sulfonamide groups
84. Congener specific organic carbon normalized soil and sediment-water partitioning coefficients for the C~1~ through C~8~ perfluoroalkyl carboxylic and sulfonic acids
85. A comparative assessment of octanol-water partitioning and distribution constant estimation methods for perfluoroalkyl carboxylates and sulfonates
86. An assessment of organic solvent based equilibrium partitioning methods for predicting the bioconcentration behavior of perfluorinated sulfonic acids, carboxylic acids, and sulfonamides
87. Projected Climate Change Impacts on Grape Growing in the Okanagan Valley, British Columbia, Canada
88. Congener specific organic carbon normalized soil and sediment-water partitioning coefficients for the C1 through C8 perfluorinated alkylsulfonic and alkylcarboxylic acids
89. Examining the PM6 semiempirical method for pKa prediction across a wide range of oxyacids
90. ADME/Tox WEB in silico predictions of longer chain perfluoroalkyl carboxylic acid pKa values are more accurate than other computational methods
91. Extending the semi-empirical PM6 method for carbon oxyacid pKa prediction to sulfonic acids: Application towards congener-specific estimates for the environmentally and toxicologically relevant C1 through C8 perfluoroalkyl derivatives
92. Congener-Specific Numbering Systems for the Environmentally Relevant C4 through C8 Perfluorinated Homologue Groups of Alkyl Sulfonates, Carboxylates, Telomer Alcohols and Acids, and Their Derivatives
93. Predicting the Congener-Specific Environmental Behaviour of Perfluorinated Acid Contaminants Using Semi-Empirical Computational Methods
94. Potential Impacts of Tailings and Tailings Cover Fertilization on Arsenic Mobility in Surface and Ground Waters
95. Estimated pKavalues for the environmentally relevant C1through C8perfluorinated sulfonic acid isomers
96. Air–water partition coefficients for a suite of polycyclic aromatic and other C10through C20unsaturated hydrocarbons
97. Carboxylic acid ester hydrolysis rate constants for food and beverage aroma compounds
98. Aqueous phase hydration and hydrate acidity of perfluoroalkyl and n:2 fluorotelomer aldehydes
99. Performance of the major semiempirical, ab initio, and DFT methods for isomerization enthalpies of linear to branched heptanes
100. Use of the SPARC software program to calculate hydrolysis rate constants for the polymeric brominated flame retardants BC-58 and FR-1025
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