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.
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Gherman, B. F.; Cramer, C. J.
"Quantum Chemical Studies of Molecules Incorporating a
Cu2O22+ Core"
Coord. Chem. Rev.
2009, 253, 723.
(abstract)
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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)
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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)
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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)
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Cramer, C. J.; Truhlar, D. G.
"Reply to Comment on 'A Universal Approach to Solvation Modeling'"
Acc. Chem. Res.
2009, 42, 493.
(abstract)
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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)
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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)
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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)
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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)
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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)
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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)
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Kim, Y.; Cramer, C. J.; Truhlar, D. G.
"Steric Effects and Solvent Effects on SN2 Reactions"
J. Phys. Chem. A
2009, 113, 9109.
(abstract)
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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)
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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)
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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)
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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)
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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)
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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)
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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)