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

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Title	Published	SHARCNET Authors	Area
1. Singlet-triplet excitation energies of naphthyl cations: High level composite method calculations suggest a singlet ground state	2012	S Rayne, K Forest	Computational Physical Organic Chemistry For The Energy And Environmental Sciences
2. Isomerization energies of tetrahedranes to 1,3-cyclobutadienes: A challenge for theoretical methods	2012	S Rayne, K Forest	Computational Physical Organic Chemistry For The Energy And Environmental Sciences
3. Survey of main group compounds (H-Br) at the Gaussian-4 level of theory: Adiabatic ionization energies and enthalpies of formation	2011	S Rayne, K Forest	Computational Physical Organic Chemistry For The Energy And Environmental Sciences
4. Singlet-triplet excitation energies of R1R2Si=Si silylene derivatives: A G4/W1BD theoretical study	2011	S Rayne, K Forest	Computational Physical Organic Chemistry For The Energy And Environmental Sciences
5. A G4/W1BD theoretical study into the gas phase enthalpies of formation for potential high energy materials	2011	S Rayne, K Forest	Computational Physical Organic Chemistry For The Energy And Environmental Sciences
6. A G4MP2 theoretical study on the gas phase enthalpies of formation for various polycyclic aromatic hydrocarbons (PAHs) and other C10 through C20 unsaturated hydrocarbons	2011	S Rayne, K Forest	Computational Physical Organic Chemistry For The Energy And Environmental Sciences
7. Singlet-triplet excitation energies of substituted benzenes: A G4 theoretical study	2011	S Rayne, K Forest	Computational Physical Organic Chemistry For The Energy And Environmental Sciences
8. Singlet-triplet (S0→T1) excitation energies of the [4×n] rectangular graphene nanoribbon series (n=2-6): A comparative theoretical study	2011	S Rayne, K Forest	Computational Physical Organic Chemistry For The Energy And Environmental Sciences
9. Gas phase enthalpies of formation, isomerization, and disproportionation of mono- through tetra-substituted tetrahedranes: A G4MP2/G4 theoretical study	2011	S Rayne, K Forest	Computational Physical Organic Chemistry For The Energy And Environmental Sciences
10. Theoretical studies in the molecular Platonic solids: Pure and mixed carbon, nitrogen, phosphorus, and silicon tetrahedranes	2011	S Rayne, K Forest	Computational Physical Organic Chemistry For The Energy And Environmental Sciences
11. A comparison of density functional theory (DFT) methods for estimating the singlet-triplet (S0-T1) excitation energies of benzene and polyacenes	2011	S Rayne, K Forest	Computational Physical Organic Chemistry For The Energy And Environmental Sciences
12. Semiempirical, Hartree-Fock, density functional, and second order Moller-Plesset perturbation theory methods do not accurately predict ionization energies and electron affinities of short- through long-chain [n]acenes	2011	S Rayne, K Forest	Computational Physical Organic Chemistry For The Energy And Environmental Sciences
13. A G4MP2 and G4 theoretical study into the thermochemical properties of explosophore substituted tetrahedranes and cubanes	2011	S Rayne, K Forest	Computational Physical Organic Chemistry For The Energy And Environmental Sciences
14. Thermochemistry of mono- and disubstituted acetylenes and polyynes at the Gaussian-4 level of theory	2011	S Rayne, K Forest	Computational Physical Organic Chemistry For The Energy And Environmental Sciences
15. Theoretical study of tetracyclo[3.3.3.1(3,10).1(7,10)]tridecane (bowlane) and its methylene spacer edge and lip expanded (-CH2-)n (n=1-4) homologs	2011	S Rayne, K Forest	Computational Physical Organic Chemistry For The Energy And Environmental Sciences
16. Reply to Comments by O.V. Dorofeeva on J. Chem. Eng. Data 2010, 55, 5359-5364.	2011	S Rayne, K Forest	Computational Physical Organic Chemistry For The Energy And Environmental Sciences
17. Estimated adiabatic ionization energies for organic compounds using the Gaussian-4 (G4) and W1BD theoretical methods	2011	S Rayne, K Forest	Computational Physical Organic Chemistry For The Energy And Environmental Sciences
18. Gas phase enthalpies of formation for potential nitro-substituted borazine high energy materials: A G4MP2 and G4 theoretical study	2011	S Rayne, K Forest	Computational Physical Organic Chemistry For The Energy And Environmental Sciences
19. Comparative theoretical investigation on the isomerization energies of long-chain perfluoroalkanes: A case study with perfluorooctanoic acid congeners	2011	S Rayne, K Forest	Computational Physical Organic Chemistry For The Energy And Environmental Sciences
20. 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	2011	S Rayne, K Forest	Computational Physical Organic Chemistry For The Energy And Environmental Sciences

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