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Publications for 2009 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. Gherman, B. F.; Cramer, C. J. "Quantum Chemical Studies of Molecules Incorporating a Cu2O22+ Core" Coord. Chem. Rev. 2009, 253, 723. (abstract)

  2. 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. 2009, 109, 1302. (abstract)

  3. 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 2009, 113, 4538. (abstract)

  4. Huber, S. M.; Ertem, M. Z.; Aquilante, F.; Gagliardi, L.; Tolman, W. B.; Cramer, C. J. "Generating Cu(II)-Oxyl/Cu(III)-Oxo Species from Cu(I)-α-Ketocarboxylate Complexes and O2: In silico studies on ligand effects and C-H-activation reactivity" Chem. Eur. J. 2009, 15, 4886. (abstract)

  5. Cramer, C. J.; Truhlar, D. G. "Reply to Comment on 'A Universal Approach to Solvation Modeling'" Acc. Chem. Res. 2009, 42, 493. (abstract)

  6. Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. "Universal Solvation Model Based on Solute Electron Density and a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions" J. Phys. Chem. B 2009, 113, 6378. (abstract)

  7. Bar-Nahum, I.; Gupta, A. K.; Huber, S. M.; Ertem, M. Z.; Cramer, C. J.; Tolman, W. B. "Reduction of Nitrous Oxide to Dinitrogen by a Mixed Valent Tricopper-Disulfido Cluster" J. Am. Chem. Soc. 2009, 131, 2812. (abstract)

  8. Mantina, M.; Chamberlin, A. C.; Valero, R.; Cramer, C. J.; Truhlar, D. G. "Consistent van der Waals Radii for the Whole Main Group" J. Phys. Chem. A 2009, 113, 5806. (abstract)

  9. Hong, S.; Hill, L. M. R.; Naab, B. D.; Gupta, A. K.; Gilroy, J. B.; Hicks, R. G.; Cramer, C. J.; Tolman, W. B. "Effects of Electron Deficient β-Diketiminate and Formazan Supporting Ligands on Copper(I)-Mediated Dioxygen Activation" Inorg. Chem. 2009, 48, 4514. (abstract)

  10. Wiederhold, J. G.; Cramer, C. J.; Daniel, K.; Infante, I.; Bourdon, B.; Kretzschmar, R. "Equilibrium Mercury Isotope Fractionation between Dissolved Hg(II) Species and Thiol-bound Hg" Geochim. Cosmochim. Acta 2009, 73, A1438. (abstract)

  11. Sadowsky, D.; McNeill, K.; Cramer, C. J. "Electronic Structures of [n]-Cyclacenes (n = 6-12) and Short, Hydrogen-Capped, Carbon Nanotubes" Faraday Discuss. in press (doi:10.1039/b906882a). (abstract)

  12. Kim, Y.; Cramer, C. J.; Truhlar, D. G. "Steric Effects and Solvent Effects on SN2 Reactions" J. Phys. Chem. A 2009, 113, 9109. (abstract)

  13. Ribeiro, R. F.; Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. "Solvent Dependence of 14N Nuclear Magnetic Resonance Chemical Shielding Constants as a Test of the Accuracy of the Computed Polarization of Solute Electron Densities by the Solvent" J. Chem. Theor. Comput. 2009, 5, 2284. (abstract)

  14. Maki, B. E.; Patterson, E. V.; Cramer, C. J.; Scheidt, K. A. "The Impact of Solvent Polarity on N-Heterocyclic Carbene-Catalyzed β-Protonations of Homoenolate Equivalents" Org. Lett. 2009, 11, 3942. (abstract)

  15. Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. "Universal Solvation Model Based on The Generalized Born Approximation with Asymmetric Descreening" J. Chem. Theor. Comput. 2009, 5, 2447. (abstract)

  16. Huber, S. M.; Moughal Shahi, A. R.; Aquilante, F.; Cramer, C. J.; Gagliardi, L. "What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-Ketocarboxylate" J. Chem. Theor. Comput. 2009, 5, 2967 (doi:10.1021/ct00282m). (abstract)

  17. Cramer, C. J.; Truhlar, D. G. "Density Functional Theory for Transition Metals and Transition Metal Chemistry" Phys. Chem. Chem. Phys. 2009, 11, 10757 (doi:10.1039/b907148b). (abstract)

  18. Bozoglian, F.; Romain, S.; Ertem, M. Z.; Todorova, T. K.; Sens, C.; Mola, J.; Rodriguez, M.; Romero, I.; Benet-Buchholz, J.; Fontrodona, X.; Cramer, C. J.; Gagliardi, L.; Llobet, A. "The Ru-Hbpp Water Oxidation Catalyst" J. Am. Chem. Soc. 2009, 131, 15176 (doi:10.1021/ja9036127). (abstract)

  19. Moughal Shahi, A. R.; Cramer, C. J.; Gagliardi, L. "Second-order Perturbation Theory with Complete and Restricted Active Space Reference Functions Applied to Oligomeric Unsaturated Hydrocarbons" Phys. Chem. Chem. Phys. 2009, 11, 10964 (doi:10.1039/b912607d). (abstract)


All Media 1986-95 1996-2000 2001-2005 2006 2007 2008 2009