All Media 1986-95 1996-2000 2001-2005 2006 2007 2008

Publications for 2008 Christopher J. Cramer

Numbering is chronological. Each number links to an abstract of the publication.

(P)reprints of most of the below articles are available from the Minnesota Supercomputer Institute. For instructions, see the corresponding abstract page.


  1. La Macchia, G.; Gagliardi, L.; Carlson, G. S.; Jay, A. N.; Davis, E.; Cramer, C. J. "Theoretical Prediction of Linear Free Energy Relationships Using Proton Nucleomers" J. Phys. Org. Chem. 2008, 21, 136. (abstract)

  2. Gherman, B. F.; Cramer, C. J. "Quantum Chemical Studies of Molecules Incorporating a Cu2O22+ Core" Coord. Chem. Rev. in press (doi:10.1016/j.ccr.2007.11.018). (abstract)

  3. Chamberlin, A. C.; Cramer, C. J.; Truhlar, D. G. "Extension of a Temperature-dependent Aqueous Solvation Model to Compounds Containing Nitrogen, Fluorine, Chlorine, Bromine, and Sulfur" J. Phys. Chem. B 2008, 112, 3024. (abstract)

  4. Hofstetter, T. B.; Neumann, A.; Arnold, W. A.; Hartenbach, A. E.; Bolotin, J.; Cramer, C. J.; Schwarzenbach, R. P. "Substituent Effects on Nitrogen Isotope Fractionation During Abiotic Reduction of Nitroaromatic Compounds" Environ. Sci. Technol. 2008, 42, 1997. (abstract)

  5. Wiitala, K. W.; Tian, Z.; Cramer, C. J.; Hoye, T. R. "A Thermal Decarbonylation of Penam β-Lactams" J. Org. Chem. 2008, 73, 3024. (abstract)

  6. Cramer, C. J.; Gour, J. R.; Kinal, A.; Wloch, M.; Piecuch, P.; Moughal Shahi, A. R.; Gagliardi, L. "Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Dioxygen Complexes" J. Phys. Chem. A 2008, 112, 3754. (abstract)

  7. Su, P.; Wu, W.; Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. "VBSM: A Solvation Model Based on Valence Bond Theory" J. Phys. Chem. A in press. (abstract)

  8. Cramer, C. J.; Truhlar, D. G. "A Universal Approach to Solvation Modeling" Acc. Chem. Res. 2008, 41, 760. (abstract)

  9. Lewin, J. L.; Cramer, C. J. "Modified Carbon Pseudopotentials for Use in ONIOM Calculations of Alkyl-Substituted Metallocenes" J. Phys. Chem. A in press. (abstract)

  10. Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. "Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation" J. Chem. Theory Comput. 2008, 4, 877. (abstract)

  11. Nash, J. J.; Kenttämaa, H. I.; Cramer, C. J. "Quantum Chemical Characterization of the Structures, Thermochemical Properties, and Doublet-Quartet Splittings of Tridehydropyridinium Cations" J. Phys. Chem. A 2008, 112, 5542. (abstract)

  12. Malmqvist, P. Å.; Pierloot, K.; Moughal Shahi, A. R.; Cramer, C. J.; Gagliardi, L. "The Restricted Active Space Followed by Second Order Perturbation Theory Method: Theory and Application to the Study of CuO2 and Cu2O2 Systems" J. Chem. Phys. 2008, 128, 204109. (abstract)

  13. Chamberlin, A. C.; Cramer, C. J.; Truhlar, D. G. "Performance of SM8 on a Test to Predict Small-Molecule Solvation Free Energies" J. Phys. Chem. B 2008, 112, 8651. (abstract)

  14. Roth, J. P.; Cramer, C. J. "Direct Examination of H2O2 Activation by a Heme Peroxidase" J. Am. Chem. Soc. 2008, 130, 7802. (abstract)

  15. Schultz, D.; Biaso, F.; Moughal Shahi, A. R.; Geoffroy, M.; Rissanen, K.; Gagliardi, L.; Cramer, C. J.; Nitschke, J. "Helicate Extension as a Route to Molecular Wires" Chem. Eur. J. 2008, 14, 7180. (abstract)

  16. Kunishita, A.; Scanlon, J. D.; Ishimaru, H.; Honda, K.; Ogura, T.; Suzuki, M.; Cramer, C. J.; Itoh, S. "Reactions of Copper(II)-H2O2 Adducts Supported by Tridentate Bis(2-pyridylmethyl)amine Ligands: Sensitivity to Solvent and Variations in Ligand Substitution" Inorg. Chem. 2008, 47, 8222. (abstract)

  17. Cooper, W. J.; Cramer, C. J.; Martin, N. H.; Mezyk, S. P.; O'Shea, K. E.; von Sonntag, C. "Free Radical Mechanisms for the Treatment of Methyl tert-Butyl Ether (MTBE) via Advanced Oxidation/Reductive Processes in Aqueous Solutions" Chem. Rev. in press. (abstract)

  18. Hartenbach, A. E.; Hofstetter, T. B.; Aeschbacher, M.; Sander, M.; Kim, D.; Strathmann, T. J.; Arnold, W. A.; Cramer, C. J.; Schwarzenbach, R. P. "Variability of N Isotope Fractionation During the Reduction of Nitroaromatic Compounds with Dissolved Reductants" Environ. Sci. Technol. 2008, 42, 8352. (abstract)

  19. Chamberlin, A. C.; Levitt, D. G.; Cramer, C. J.; Truhlar, D. G. "Modeling Free Energies of Solvation in Olive Oil" Mol. Pharmaceutics in press. (abstract)

  20. Penning, H.; Cramer, C. J.; Elsner, M. "Rate-dependent Carbon and Nitrogen Kinetic Isotope Fractionation in Hydrolysis of Isoproturon" Environ. Sci. Technol. 2008, 42, 7764. (abstract)

  21. Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. "Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies" J. Phys. Chem. B in press. (abstract)


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