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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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)
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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)
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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)
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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)
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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)
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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)
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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)
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Cramer, C. J.; Truhlar, D. G.
"A Universal Approach to Solvation Modeling"
Acc. Chem. Res.
2008, 41, 760.
(abstract)
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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)
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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)
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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)
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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)
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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)
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Roth, J. P.; Cramer, C. J.
"Direct Examination of H2O2 Activation by a Heme
Peroxidase"
J. Am. Chem. Soc.
2008, 130, 7802.
(abstract)
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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)
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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)
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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.
in press.
(abstract)
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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)
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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)
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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)
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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
in press.
(abstract)