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Publications in area "Computational Physical Organic Chemistry For The Energy And Environmental Sciences"

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21. Computational Note on a G4 theoretical study of the small-ring geminanes tricyclo[3.1.1.0(1,4)]heptane, tetracyclo[3.1.1.1(2,4).0(1,5)]octane, and tetracyclo[3.2.1(2,4).0(2,5)]nonane 2011 S Rayne, K Forest Computational Physical Organic Chemistry For The Energy And Environmental Sciences
22. Theoretical study of substituent and solvent effects on the thermodynamics for cis/trans isomerization and intramolecular rearrangements of 2,2'-diphenoquinones 2011 S Rayne, K Forest Computational Physical Organic Chemistry For The Energy And Environmental Sciences
23. Gas phase enthalpies of formation for aminonitroacetylene, aminonitromethane, and diaminodinitromethane: A Gaussian-4 (G4) theoretical study 2010 S Rayne, K Forest Computational Physical Organic Chemistry For The Energy And Environmental Sciences
24. Correlations between experimental and theoretical adiabatic ionization energies for organic compounds and rate constants for atmospheric reactions with hydroxyl radicals 2010 S Rayne, K Forest Computational Physical Organic Chemistry For The Energy And Environmental Sciences
25. Comparative theoretical investigation on the isomerization energies of long-chain perfluoroalkanes: A case study with perfluorooctane sulfonic acid congeners 2010 S Rayne, K Forest Computational Physical Organic Chemistry For The Energy And Environmental Sciences
26. Comparative study on the gas to solution phase solvation free energies of model combustion flue gas compounds (N2, O2, CO2, H2O, SO2, and CO) in 178 organic solvents using the IEFPCM-UFF, CPCM, and SMD implicit solvent models at the Gaussian-4 (G4) level of theory 2010 S Rayne, K Forest Computational Physical Organic Chemistry For The Energy And Environmental Sciences
27. Performance of the M062X density functional against the ISOL set of benchmark isomerization energies for large organic molecules 2010 S Rayne, K Forest Computational Physical Organic Chemistry For The Energy And Environmental Sciences
28. Structures, enthalpies of formation, and ionization energies for the parent and binary mixed carbon, silicon, nitrogen, and phosphorus cubane derivatives: A G4MP2 theoretical study 2010 S Rayne, K Forest Computational Physical Organic Chemistry For The Energy And Environmental Sciences
29. Geometries of the perchlorinated and perbrominated C3 through C6 n-alkanes: A comparative density functional theory study 2010 S Rayne, K Forest Computational Physical Organic Chemistry For The Energy And Environmental Sciences
30. 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 2010 S Rayne, K Forest Computational Physical Organic Chemistry For The Energy And Environmental Sciences
31. Octanol/water distribution coefficients of the C1 through C7 perfluoro-n-alkyl sulfonates: Comparison of the IEFPCM-UFF, CPCM, and SMD solvation models 2010 S Rayne, K Forest Computational Physical Organic Chemistry For The Energy And Environmental Sciences
32. Gas phase hydration, bond dissociation enthalpies, and acidity of aldehydes: A CBS-Q//B3, G4MP2, and G4 theoretical study of substituent effects 2010 S Rayne, K Forest Computational Physical Organic Chemistry For The Energy And Environmental Sciences
33. Theoretical studies on the all-anti zigzag geometries of perfluoro-n-alkyl chains 2010 S Rayne, K Forest Computational Physical Organic Chemistry For The Energy And Environmental Sciences
34. Gas phase constant pressure heat capacities (Cp,gas) for the C1 through C10 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 2010 S Rayne, K Forest Computational Physical Organic Chemistry For The Energy And Environmental Sciences
35. 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 2010 S Rayne, K Forest Computational Physical Organic Chemistry For The Energy And Environmental Sciences
36. Estimated gas phase standard state enthalpies of formation for organic compounds using the Gaussian-4 (G4) and W1BD theoretical methods 2010 S Rayne, K Forest Computational Physical Organic Chemistry For The Energy And Environmental Sciences
37. Performance of the major semiempirical, ab initio, and density functional theory methods in evaluating isomerization enthalpies for linear to branched heptanes 2010 S Rayne, K Forest Computational Physical Organic Chemistry For The Energy And Environmental Sciences
38. Accuracy of computational solvation free energies for neutral and ionic compounds: Dependence on level of theory and solvent model 2010 S Rayne, K Forest Computational Physical Organic Chemistry For The Energy And Environmental Sciences
39. Gas phase enthalpies of formation, acidities, and strain energies of the [m,n]polyprismanes (m≥2; n=3-8; m×n≤16): A CBS-Q//B3, G4MP2, and G4 theoretical study 2010 S Rayne, K Forest Computational Physical Organic Chemistry For The Energy And Environmental Sciences
40. Gas phase acidities and associated equilibrium isotope effects for selected main group mono- and polyhydrides, carbon acids, and oxyacids: A G4 and W1BD study 2010 S Rayne, K Forest Computational Physical Organic Chemistry For The Energy And Environmental Sciences
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