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Publications for 2006-2010 Christopher J. Cramer

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


  1. Kormos, B. L.; Cramer, C. J.; Gladfelter, W. L. "Pseudo-two-dimensional Structures (HXYH)3n2H6n (XY = GaN, SiC, GeC, SiSi, GeGe; n = 1-3): Density Functional Characterization of Structures and Energetics" J. Phys. Chem. A 2006, 110, 494. (abstract)

  2. Woodrum, N. L.; Cramer, C. J. "Density Functional Characterization of Methane Metathesis with Cp*2MR (M = Sc, Y, Lu; R = Me, tBuCH2). Structural and Kinetic Consequences of Alkyl Steric Bulk" Organometallics 2006, 25, 68. (abstract)

  3. Mehn, M. P.; Brown, S. D.; Paine, T. K.; Brennessel, W. W.; Cramer, C. J.; Peters, J. C.; Que, L., Jr. "High-spin and Low-spin Iron(II) Complexes with Facially Coordinated Borohydride Ligands" Dalton Trans. 2006, 1347. (abstract)

  4. Phillips, J. A.; Halfen, J. A.; Wrass, J. P.; Knutson, C. C.; Cramer, C. J. "Large Gas-Solid Structural Differences in Complexes of Haloacetonitriles with Boron Trifluoride" Inorg. Chem. 2006, 45, 722. (abstract)

  5. Gherman, B. F.; Heppner, D. E.; Tolman, W. B.; Cramer, C. J. "Models for Dioxygen Activation by the CuB Site of Dopamine β-monooygenase and Peptidylglycine α-hydroxylating Monooxygenase" J. Biol. Inorg. Chem. 2006, 11, 197. (abstract)

  6. Cramer, C. J.; Wloch, M.; Piecuch, P.; Puzzarini, C.; Gagliardi, L. "Theoretical Models on the Cu2O2 Torture Track. Mechanistic Implications for Oxytyrosinase and Small-molecule Analogs" J. Phys. Chem. A 2006, 110, 1991. (abstract)

  7. Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. "Adding Explicit Solvent Molecules to Continuum Solvent Calculations for the Calculation of Aqueous Acid Dissociation Constants" J. Phys. Chem. A 2006, 110, 2493. (abstract)

  8. Aboelella, N. W.; Gherman, B. F.; Hill, L. M.; York, J. T.; Holm, N.; Young, V. G., Jr.; Cramer, C. J.; Tolman, W. B. "Effects of Thioether Substituents on the O2 Reactivity of β-Diketiminate-Cu(I) Complexes: Probing the Role of the Methionine Ligand in Copper Monooxygenases" J. Am. Chem. Soc. 2006, 128, 3445. (abstract)

  9. Buck-Koehntop, B. A.; Porcelli, F.; Lewin, J. L.; Cramer, C. J.; Veglia, G. "Biological Chemistry of Organotin Compounds: Interactions and Dealkylation by Dithiols" J. Organomet. Chem. 2006, 691, 1748. (abstract)

  10. Chamberlin, A. C.; Cramer, C. J.; Truhlar, D. G. "Predicting Free Energies of Solvation as Functions of Temperature" J. Phys. Chem. B 2006, 110, 5665. (abstract)

  11. Lewin, J. L.; Woodrum, N. L.; Cramer, C. J. "Density Functional Characterization of Methane Metathesis in ansa-[bis(η5-2-indenyl)methane]ML Complexes [M = Sc, Y, Lu; L = CH3, CH2C(CH3)3]" Organometallics 2006, 25, 5906. (abstract)

  12. Cee, V. J.; Cramer, C. J.; Evans, D. A. "Theoretical Investigation of Enolborane Addition to α-Heteroatom-Substituted Aldehydes. Relevance of the Cornforth and Polar Felkin-Anh Models for Asymmetric Induction" J. Am. Chem. Soc. 2006, 128, 2920. (abstract)

  13. Colvin, M. E.; Cramer, C. J.; Dykstra, C. E.; Jensen, J. H.; Krimm, S.; Rivail, J.-L.; Thakkar, A. J.; Yáñez, M. "Molecular Quantum Mechanics to Biodynamics; Essential Connections" J. Mol. Struct. (Theochem) 2006, 764, 1. (abstract)

  14. Britton, D.; Cramer, C. J. "2-Cyanobenzaldehyde" Acta Cryst. 2006, C62, o307. (abstract)

  15. Gherman, B. F.; Tolman, W. B.; Cramer, C. J. "Characterization of the Structure and Reactivity of Monocopper-Oxygen Complexes Supported by β-Diketiminate and Anilido-Imine Ligands" J. Comput. Chem. 2006, 27, 1950. (abstract)

  16. Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. "Aqueous Solvation Free Energies of Ions and Ion-Water Clusters Based on An Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton" J. Phys. Chem. B 2006, 110, 16066. (abstract)

  17. Wiitala, K. W.; Hoye, T. R.; Cramer, C. J. "Hybrid Density Functional Methods Empirically Optimized for the Computation of 13C and 1H Chemical Shifts in Chloroform Solution" J. Chem. Theory Comput. 2006, 2, 1085. (abstract)

  18. Cramer, C. J.; Truhlar, D. G. "SMx Continuum Models for Condensed Phases" in Trends and Perspectives in Modern Computational Science, Lecture Series on Computer and Computational Sciences, Vol. 6, Maroulis, G.; Simos, T. E., Eds., Brill Academic: Amsterdam, 2006; p. 112. (abstract)

  19. Nash, J. J.; Kenttämaa, H. I.; Cramer C. J. "Quantum Chemical Characterization of the Vertical Electron Affinities of Didehydroquinolinium and Didehydroisoquinolinium Ions" J. Phys. Chem. A 2006, 110, 10309. (abstract)

  20. Pigliucci, A.; Nikolov, P.; Rehaman, A.; Gagliardi, L.; Cramer, C. J.; Vauthey, E. "Early Excited State Dynamics of 6-Styryl-Substituted Pyrylium Salts Exhibiting Dual Fluorescence" J. Phys. Chem. B 2006, 110, 9988. (abstract)

  21. Cramer, C. J.; Kinal, A.; Wloch, M.; Piecuch, P.; Gagliardi, L. "Theoretical Characterization of End-on and Side-on Peroxide Coordination in Ligated Cu2O2 Models" J. Phys. Chem. A 2006, 110, 11557. (abstract)

  22. Hill, L. M. R.; Gherman, B. F.; Aboelella, N. W.; Cramer, C. J.; Tolman, W. B. "Electronic Tuning of β-Diketiminate Ligands with Fluorinated Substituents: Effects on the O2-Reactivity of Mononuclear Cu(I) Complexes" Dalton Trans. 2006, 4944. (abstract)

  23. Heppner, D. E.; Gherman, B. F.; Tolman, W. B.; Cramer, C. J. "Can an Ancillary Ligand Lead to a Thermodynamically Stable End-on 1:1 Cu-O2 Adduct Supported by a β-Diketiminate Ligand?" Dalton Trans. 2006, 4773. (abstract)

  24. Schultz, N. E.; Gherman, B. F.; Cramer, C. J.; Truhlar, D. G. "PdnCO (n = 1,2): Accurate ab Initio Bond Energies, Geometries, and Dipole Moments and the Applicability of Density Functional Theory for Fuel Cell Modeling" J. Phys. Chem. B 2006, 110, 24030. (abstract)

  25. Gagliardi, L.; Cramer, C. J. "Quantum Chemical Characterization of the Bonding of N-Heterocyclic Carbenes to Cp2MI Compounds [M = Ce(III), U(III)]" Inorg. Chem. 2006, 45, 9442. (abstract)

  26. Kabelác, M.; Sherer, E. C.; Cramer, C. J.; Hobza, P. "DNA Base Trimers: Empirical and Quantum Chemical Ab Initio Calculations vs. Experiment in Vacuo" Chem. Eur. J. 2007, 13, 2067. (abstract)

  27. Bumpus, J. A.; Lewis, A.; Stotts, C.; Cramer, C. J. "Characterization of High Explosives and Other Energetic Compounds by Computational Chemistry and Molecular Modeling: Experiments for the Undergraduate Curriculum" J. Chem. Ed. 2007, 84, 329. (abstract)

  28. Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. "Single-Ion Solvation Free Energies and the Normal Hydrogen Electrode in Methanol, Acetonitrile, and Dimethyl Sulfoxide" J. Phys. Chem. B 2007, 111, 408. (abstract)

  29. Phillips, J. A.; Cramer, C. J. "The B-N Distance Potential of CH3CN-BF3 Revisited: Resolving the Experiment-Theory Structure Discrepancy and Modeling the Effects of Low-Dielectric Environments" J. Phys. Chem. B 2007, 111, 1408. (abstract)

  30. Wiitala, K. W.; Al-Rashid, Z. F.; Dvornikovs, V.; Hoye, T. R.; Cramer, C. J. "Evaluation of Various DFT Protocols for Computing 1H and 13C Chemical Shifts to Distinguish Stereoisomers: Diastereomeric 2-, 3-, and 4-Methylcyclohexanols As a Test Set" J. Phys. Org. Chem. 2007, 20, 345. (abstract)

  31. Follett, A. D.; McNabb, K. A.; Peterson, A. A.; Scanlon, J. D.; Cramer, C. J.; McNeill, K. "Characterization of Co-C Bonding in Dichlorovinyl Cobaloxime Complexes" Inorg. Chem. 2007, 46, 1645. (abstract)

  32. Jaque, P.; Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. "Computational Electrochemistry: The Aqueous Ru3+|Ru2+ Reduction Potential" J. Phys. Chem. C 2007, 111, 5783. (abstract)

  33. Pratt, L. M.; Truhlar, D. G.; Cramer, C. J.; Kass, S. R.; Thompson, J. D.; Xidos, J. D. "Aggregation of Alkyllithiums in Tetrahydrofuran" J. Org. Chem. 2007, 72, 2962. (abstract)

  34. Ghigo, G.; Rehaman, A.; Gagliardi, L.; Solstad, L. M.; Cramer, C. J. "Quantum Chemical Characterization of Low-energy States of Calicene in the Gas Phase and Solution" J. Org. Chem. 2007, 72, 2823. (abstract)

  35. Cramer, C. J.; Tolman, W. B. "Mononuclear Cu/O2 Complexes: Geometries, Spectroscopic Properties, Electronic Structures, and Reactivity" Acc. Chem. Res. 2007, 40, 601. (abstract)

  36. Lenevich, S.; Xu, J.; Hosokawa, A.; Cramer, C. J.; Distefano, M. D. "Transition State Analysis of Model and Enzymatic Prenylation Reactions" J. Am. Chem. Soc. 2007, 129, 5796. (abstract)

  37. York, J. T.; Llobet, A.; Cramer, C. J.; Tolman, W. B. "Heterobimetallic Dioxygen Activation: Synthesis and Reactivity of Mixed Cu-Pd and Cu-Pt Bis(μ-oxo) Complexes" J. Am. Chem. Soc. 2007, 129, 7990. (abstract)

  38. Kunishita, A.; Teraoka, J.; Scanlon, J. D.; Matsumoto, T.; Suzuki, M.; Cramer, C. J.; Itoh, S. "Aromatic Hydroxylation Reactivity of a Mononuclear Cu(II)-Alkylperoxo Complex" J. Am. Chem. Soc. 2007, 129, 7248. (abstract)

  39. Hutin, M.; Cramer, C. J.; Gagliardi, L.; Rehaman, A.; Bernardinelli, G.; Cerny, R.; Nitschke, J. R. "Self-sorting Subcomponent Rearrangement During Crystallization" J. Am. Chem. Soc. 2007, 129, 8774. (abstract)

  40. Wiitala, K. W.; Cramer, C. J.; Hoye, T. R. "Comparison of Various Density Functional Methods for Distinguishing Stereoisomers Based on Computed 1H or 13C NMR Chemical Shifts Using Diastereomeric Penam β-Lactams as a Test Set" Magn. Reson. Chem. 2007, 45, 819. (abstract)

  41. Kabelác, M.; Valdes, H.; Sherer, E. C.; Cramer, C. J.; Hobza, P. "Benchmark Database of Nucleic Acid Base Trimers: Performance of Different Density Functional Models for Prediction of Structures and Binding Energies" Phys. Chem. Chem. Phys. 2007, 9, 5000. (abstract)

  42. Winter, A. J.; Falvey, D. E.; Cramer, C. J.; Gherman, B. F. "Benzylic Cations with Triplet Ground States: Computational Studies of Aryl Carbenium Ions, Silylenium Ions, Nitrenium Ions, and Oxenium Ions Substituted with meta π Donors" J. Am. Chem. Soc. 2007, 129, 10113. (abstract)

  43. Ojala, C. R.; Ojala, W. H.; Britton, D.; Cramer, C. J. "Three Polymorphs of 4,4'-Diiodobenzalazine; 4-Chloro-4'-iodobenzalazine" Acta Cryst. C 2007, C63, o518. (abstract)

  44. Lewin, J. L.; Heppner, D. E.; Cramer, C. J. "Validation of Density Functional Modeling Protocols on Experimental Bis(μ-oxo)/μ-η22-Peroxo Dicopper Equilibria" J. Biol. Inorg. Chem. 2007, 12, 1221. (abstract)

  45. Marenich, A. V.; Olson, R. M.; Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. "Self-consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges" J. Chem. Theory Comput. 2007, 3, 2011. (abstract)

  46. Marenich, A. V.; Olson, R. M.; Chamberlin, A. C.; Cramer, C. J.; Truhlar, D. G. "Polarization Effects in Aqueous and Nonaqueous Solutions" J. Chem. Theory Comput. 2007, 3, 2055. (abstract)

  47. Olson, R. M.; Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. "Charge Model 4 and Intramolecular Charge Polarization" J. Chem. Theory Comput. 2007, 3, 2046. (abstract)

  48. Lanci, M. P.; Smirnov, V. V.; Cramer, C. J.; Gauchenova, E. V.; Sundermeyer, J.; Roth, J. P. "Isotopic Probing of Molecular Oxygen Activation at Copper(I) Sites" J. Am. Chem. Soc. 2007, 129, 14697. (abstract)

  49. Hong, S.; Huber, S.; Gagliardi, L.; Cramer, C. J.; Tolman, W. B. "Copper(I)-α-Ketocarboxylate Complexes: Characterization and O2 Reactions That Yield Copper-Oxygen Intermediates Capable of Hydroxylating Arenes" J. Am. Chem. Soc. 2007, 129, 14190. (abstract)

  50. 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)

  51. Chamberlin, A. C.; Levitt, D. G.; Cramer, C. J.; Truhlar, D. G. "Modeling Free Energies of Solvation in Olive Oil" Mol. Pharmaceutics 2008, 5, 1064. (abstract)

  52. 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)

  53. 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)

  54. 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)

  55. 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)

  56. 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 2008, 112, 12761. (abstract)

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

  58. Lewin, J. L.; Cramer, C. J. "Modified Carbon Pseudopotentials for Use in ONIOM Calculations of Alkyl-Substituted Metallocenes" J. Phys. Chem. A 2008, 112, 12754. (abstract)

  59. 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)

  60. 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)

  61. 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)

  62. 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)

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

  64. 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)

  65. 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)

  66. 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)

  67. 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)

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

  69. 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)

  70. 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)

  71. 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)

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

  73. 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)

  74. 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)

  75. 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)

  76. 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)

  77. 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)

  78. 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)

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

  80. 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)

  81. 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)

  82. 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)

  83. 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)

  84. 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)

  85. 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)

  86. Sadowsky, D.; McNeill, K.; Cramer, C. J. "Electronic Structures of [n]-Cyclacenes (n = 6-12) and Short, Hydrogen-Capped, Carbon Nanotubes" Faraday Discuss. 2010, 145, 507 (doi:10.1039/b906882a). (abstract)

  87. Garr, A. N.; Luo, D.; Brown, N.; Cramer, C. J.; Buszek, K. R.; VanderVelde, D. "Experimental and Theoretical Investigations into the Unusual Regioselectivity of 4,5-, 5,6-, and 6,7-Indole Aryne Cycloadditions" Org. Lett. 2010, 12, 96 (doi:10.1021/ol902415s). (abstract)

  88. Smith, E. L.; Sadowsky, D.; Phillips, J. A.; Cramer, C. J.; Giesen, D. J. "A Short Yet Very Weak Dative Bond: Structure, Bonding, and Energetic Properties of N2-BH3" J. Phys. Chem. A 2010, 114, 2628 (doi:10.1021/jp909059n). (abstract)

  89. Liu, J.; Kelly, C. P.; Goren, A. C.; Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Zhan, C.-G. "Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell" J. Chem. Theory Comput. 2010, 6, 1109 (doi:10.1021/ct100025j). (abstract)

  90. Fiore, G. L.; Jing, F.; Young, V. G., Jr.; Cramer, C. J.; Hillmyer, M. A. "High Tg Aliphatic Polyesters by the Polymerization of Spirolactide Derivatives" Polym. Chem. 2010, 1, 870 (doi:10.1039/C0PY00029A). (abstract)

  91. Ribeiro, R. F.; Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. "Prediction of SAMPL2 Aqueous Solvation Free Energies and Tautomeric Ratios Using the SM8, SM8AD, and SMD Solvation Models" J. Comput.-Aid. Mol. Des. 2010, 24, 317 (doi:10.1007/s10822-010-9333-9). (abstract)

  92. 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" Environ. Sci. Technol. 2010, 44, 4191 (doi:10.1021/es100205t). (abstract)

  93. Sala, X.; Ertem, M. Z.; Vigara, L.; Todorova, T. K.; Chen, W.; Rocha, R. C.; Cramer, C. J.; Gagliardi, L.; Llobet, A. "The cis-[RuII(bpy)2(H2O)2]2+ Water-Oxidation Catalyst Revisited" Angew. Chem. Int. Ed. 2010, 49, 7745 (doi:10.1002/anie.201002398). (abstract)

  94. Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. "Sorting out the Relative Contributions of Electrostatic Polarization, Dispersion, and Hydrogen Bonding to Solvatochromic Shifts on Vertical Electronic Excitation Energies" J. Chem. Theor. Comput. 2010, 6, 2829 (doi:10.1021/ct100267s). (abstract)

  95. Donoghue, P. J.; Gupta, A. K.; Boyce, D. W.; Cramer, C. J.; Tolman, W. B. "An Anionic, Tetragonal Copper(II) Superoxide Complex" J. Am. Chem. Soc. 2010, 132, 15869 (doi:10.1021/ja106244k). (abstract)


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