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Publications for 2001-2005 Christopher J. Cramer

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


  1. French, A. D.; Kelterer, A.-M.; Johnson, G. P.; Dowd, M. K.; Cramer, C. J. "HF/6-31G* Energy Surfaces for Disaccharide Analogs" J. Comput. Chem. 2001, 22, 65. (abstract)

  2. Cramer, C. J.; Pak, Y. "Transition State for Intramolecular C-H Bond Cleavage in [(LCu)2(μ-O)2]2+ (L = 1,4,7-Tribenzyl-1,4,7-triazacyclononane)" Theor. Chem. Acc. 2001, 105, 477. (abstract)

  3. Johnson, W. T. G.; Cramer, C. J. "Influence of Hydroxyl Substitution on Benzyne Properties. Quantum Chemical Characterization of the Didehydrophenols" J. Am. Chem. Soc. 2001, 123, 923. (abstract)

  4. Cramer, C. J.; Thompson, J. "Quantum Chemical Characterization of Singlet and Triplet Didehydroindenes" J. Phys. Chem. A 2001, 105, 2091. (abstract)

  5. Patterson, E. V.; Cramer, C. J.; Truhlar, D. G. "Reductive Dechlorination of Hexachloroethane in the Environment. Mechanistic Studies via Computational Electrochemistry" J. Am. Chem. Soc. 2001, 123, 2025. (abstract)

  6. Cramer, C. J.; Kelterer, A.-M.; French, A. D. "When Anomeric Effects Collide" J. Comput. Chem. 2001, 22, 1194. (abstract)

  7. Brown, R. C.; Cramer, C. J.; Roberts, J. T. "An Ab Initio Electronic Structure Study of Methyl Adsorption and Reaction on Cluster Models for the Diamond Surface" Diamond Relat. Mat. 2001, 10, 39. (abstract)

  8. Cramer, C. J.; Kormos, B. L.; Winget, P.; Audette, V. M.; Beebe, J. M.; Brauer, C. S.; Burdick, W. R.; Cochran, E. W.; Eklov, B. M.; Giese, T. J.; Jun, Y.; Kesavan, L. S. D.; Kinsinger, C. R.; Minyaev, M. E.; Rajamani, R.; Salsbury, J. S.; Stubbs, J. M.; Surek, J. T.; Thompson, J. D.; Voelz, V. A.; Wick, C. D.; Zhang, L. "Cooperative Molecular Modeling Exercise--The Hypersurface as Classroom" J. Chem. Ed. 2001, 78, 1202. (abstract)

  9. Sherer, E. C.; Cramer, C. J. "Quantum Chemical Characterization of the Cytosine:2-Aminopurine Base Pair" J. Comput. Chem. 2001, 22, 1167. (abstract)

  10. French, A. D.; Johnson, G. P.; Kelterer, A.-M.; Dowd, M. K.; Cramer, C. J. "QM/MM Distortion Energies in Di- and Oligosaccharides Complexed with Proteins" Int. J. Quantum Chem. 2001, 84, 416. (abstract)

  11. Johnson, W. T. G.; Sullivan, M. B.; Cramer, C. J. "meta and para Substitution Effects on the Electronic State Energies and Ring-Expansion Reactivities of Phenylnitrenes" Int. J. Quantum Chem. 2001, 85, 492. (abstract)

  12. Cramer, C. J.; Truhlar, D. G. "Thermodynamics of Solvation and the Treatment of Equilibrium and Nonequilibrium Solvation Effects by Models Based on Collective Solvent Coordinates" in Free Energy Calculations in Rational Drug Design, Reddy, M.R., Erion, M.D., Eds., Kluwer Academic/Plenum: New York, p. 63. (abstract)

  13. Johnson, W. T. G.; Cramer, C. J. "Substituent Effects on Benzyne Electronic Structures" J. Phys. Org. Chem. 2001, 14, 597. (abstract)

  14. Cramer, C. J.; Kormos, B. L.; Seierstad, M.; Sherer, E. C.; Winget, P. "Biradical and Zwitterionic Cyclizations of Oxy-substituted Enyne-Allenes" Org. Lett. 2001, 3, 1881. (abstract)

  15. Cramer, C. J.; Harmata, M.; Rashatasakhon, P. "Intramolecular 4+3 Cycloadditions. Theoretical and Experimental Evaluation of Endo/Exo Preferences of a Cyclopentenyl Cation" J. Org. Chem. 2001, 66, 5641. (abstract)

  16. Parks, J. M.; Ford, G. P.; Cramer, C. J. "Quantum Chemical Characterization of the Reactions of Guanine with the Phenylnitrenium Ion" J. Org. Chem. 2001, 66, 8997. (abstract)

  17. Urnezius, E.; Brennessel, W. W.; Cramer, C. J.; Ellis, J. E.; Schleyer, P. v. R. "A Carbon-Free Sandwich Complex [(P5)2Ti]2-" Science 2002, 295, 832. (abstract)

  18. French, A. D.; Johnson, G. P.; Kelterer, A.-M.; Dowd, M. K.; Cramer, C. J. "Quantum Mechanics Studies of the Intrinsic Conformation of Trehalose" J. Phys. Chem. A 2002, 106, 4988. (abstract)

  19. Sherer, E. C.; Cramer, C. J. "Internal Loop-Helix Coupling in the Dynamics of the RNA Duplex (GC*C*AGUUCGCUGGC)2 J. Phys. Chem. B 2002, 106, 5075. (abstract)

  20. Winget, P.; Thompson, J. D.; Cramer, C. J.; Truhlar, D. G. "Parameterization of Universal Solvation Model for Molecules Containing Silicon" J. Phys. Chem. A 2002, 106, 5160. (abstract)

  21. Beuning, P. J.; Nagan, M. C.; Cramer, C. J.; Musier-Forsyth, K.; Gelpí, J.-Ll.; Bashford, D. "Efficient Aminoacylation of the tRNAAla Acceptor Stem: Dependence on 2:71 Base Pair" RNA 2002, 8, 659. (abstract)

  22. Sherer, E. C.; Kinsinger, C. R.; Kormos, B. L.; Thompson, J. R.; Cramer, C. J. "Electronic Structure and Bonding in Hexacoordinate Silyl Palladium Complexes" Angew. Chem., Int. Ed. Engl. 2002, 41, 1953. (abstract)

  23. Pratt, L. M.; Ramachandran, B.; Xidos, J. D.; Cramer, C. J.; Truhlar, D. G. "Structures and Aggregation States of Fluoromethyllithium and Chloromethyllithium Carbenoids in the Gas Phase and in Ethereal Solvent" J. Org. Chem. 2002, 67, 7607. (abstract)

  24. Arnold, W.; Winget, P.; Cramer, C. J. "Reductive Dechlorination of 1,1,2,2-Tetrachloroethane" Env. Sci. Technol. 2002, 36, 3536. (abstract)

  25. Kormos, B. L.; Cramer, C. J. "Adiabatic Connection Method for X- + RX Nucleophilic Substitution Reactions (X = F, Cl)" J. Phys. Org. Chem. 2002, 15, 712. (abstract)

  26. Kallick, D. A.; Nagan, M. C.; Beuning, P. J.; Kerimo, S.; Tessmer, M. R.; Cramer, C. J.; Musier-Forsyth, K. "Discrimination of C1:G72 MicrohelixAla by AlaRS is Based on Specific Atomic Groups Rather Than Conformational Effects: An NMR and MD Analysis" J. Phys. Chem. B 2002, 106, 8878. (abstract)

  27. Thompson, J. D.; Xidos, J. D.; Sonbuchner, T. M.; Cramer, C. J.; Truhlar, D. G. "More Reliable Partial Atomic Charges When Using Diffuse Basis Sets" PhysChemComm 2002, 5, 117. (abstract)

  28. Seierstad, M.; Kinsinger, C. R.; Cramer, C. J. "Design Optimization of 1,3-Diphospha-2,4-diboretane Diradicals" Angew. Chem., Int. Ed. Engl. 2002, 41, 3894. (abstract)

  29. Aboelella, N. W.; Lewis, E. A.; Reynolds, A. M.; Brennessel, W. W.; Cramer, C. J.; Tolman, W. B. "Snapshots of Dioxygen Activation by Copper: The Structure of a 1:1 Cu/O2 Adduct and Its Use in Syntheses of Asymmetric Bis(mu-oxo) Complexes" J. Am. Chem. Soc. 2002, 124, 10660. (abstract)

  30. Winget, P.; Thompson, J. D.; Xidos, J. D.; Cramer, C. J.; Truhlar, D. G. "Charge Model 3: A Class IV Charge Model Based on Hybrid Density Functional Theory with Variable Exchange" J. Phys. Chem. A 2002, 106, 10707. (abstract)

  31. Sherer, E. C.; York, D. M.; Cramer, C. J. "Fast Approximate Methods for Calculating Nucleic Acid Base Pair Interaction Energies" J. Comput. Chem. 2003, 24, 57. (abstract)

  32. Curutchet, C.; Cramer, C. J.; Truhlar, D. G.; Ruiz Lopez, M.; Orozco, M.; Luque, F. J. "Electrostatic Component of Solvation: Comparison of SCRF Continuum Models" J. Comput. Chem. 2003, 24, 284. (abstract)

  33. Price, J. M.; Nizzi, K. E.; Campbell, J. L.; Kenttämaa; H. I.; Seierstad, M.; Cramer, C. J. "Experimental and Theoretical Characterization of the 3,5-Didehydrobenzoate Anion: A Negatively Charged meta-Benzyne" J. Am. Chem. Soc. 2003, 125, 131. (abstract)

  34. Thompson, J. D.; Cramer, C. J.; Truhlar, D. G. "Parameterization of Charge Model 3 for AM1, PM3, BLYP, and B3LYP" J. Comput. Chem. 2003, 24, 1291. (abstract)

  35. Cramer, C. J.; Kinsinger, C. K.; Pak, Y. "Mechanism of Intramolecular C-H Bond Activation in [(LCu)2(μ-O)2]2+ (L = 1,4,7-Trialkyl-1,4,7-triazacyclononane): Quantum Mechanical/Molecular Mechanical Modeling" J. Mol. Struct. (Theochem) 2003, 632, 111. (abstract)

  36. Cramer, C. J.; Tolman, W. B.; Theopold, K. H.; Rheingold, A. L. "Variable Character of O-O and M-O Bonding in Side-on (η2) 1:1 Metal Complexes of O2" Proc. Nat. Acad. Sci. (USA) 2003, 100, 3635. (abstract)

  37. Seetharaman, M.; Williams, C.; Cramer, C. J.; Musier-Forsyth, K. "Effect of G-1 on Histidine tRNA Microhelix Conformation" Nucl. Acids Res. 2003, 31, 7311. (abstract)

  38. Sherer, E. C.; Cramer, C. J. "Quantum Chemical Characterization of Methane Metathesis in L2MCH3 (L = H, Cl, Cp, Cp*; M = Sc, Y, Lu)" Organometallics 2003, 22, 1682. (abstract)

  39. Dahlke, E. E.; Cramer, C. J. "Prediction of Tautomeric Preferences and pKa Values for Oxyluciferin and its Constituent Heterocycles" J. Phys. Org. Chem. 2003, 16, 336. (abstract)

  40. Luo, B.; Cramer, C. J.; Gladfelter, W. L. "Gallium and Indium Hydrazides. Molecular and Electronic Structure of In[N(SiMe3)NMe2]3 and Related Compounds" Inorg. Chem. 2003, 42, 3431. (abstract)

  41. Thompson, J. D.; Cramer, C. J.; Truhlar, D. G. "Predicting Aqueous Solubilities from Aqueous Free Energies of Solvation and Experimental or Calculated Vapor Pressures of Pure Substances" J. Chem. Phys. 2003, 119, 1661. (abstract)

  42. Brom, J. M.; Schmitz, B. J.; Thompson, J. D.; Cramer, C. J.; Truhlar, D. G. "A Class IV Charge Model for Boron Based on Hybrid Density Functional Theory" J. Phys. Chem. A 2003, 107, 6483. (abstract)

  43. Kormos, B. L.; Cramer, C. J. "Solvation Effects on Alternative Nucleophilic Substitution Reaction Paths for Chloride/Allyl Chloride and γ-Methylated Congeners" J. Org. Chem. 2003, 68, 6375. (abstract)

  44. Kormos, B. L.; Cramer, C. J. "Pi Bonding and Negative Hyperconjugation in Mono-, Di-, and Triaminoborane, -alane, -gallane, and -indane" Inorg. Chem. 2003, 42, 6691. (abstract)

  45. Sherer, E. C.; Cramer, C. J. "Structural and Dynamic Variations in DNA Hexamers Containing T-T and F-F Single and Tandem Internal Mispairs" Theor. Chem. Acc. 2004, 111, 311. (abstract)

  46. Winget, P.; Cramer, C. J.; Truhlar, D. G. "Computation of Oxidation and Reduction Potentials for Reversible and Dissociative Electron-Transfer Reactions in Solution" Theor. Chem. Acc. 2004, 112, 217. (abstract)

  47. Lewis, A.; Bumpus, J. A.; Truhlar, D. G.; Cramer, C. J. "Molecular Modeling of Environmentally Important Processes: Reduction Potentials" J. Chem. Ed. 2004, 81, 596. (abstract)

  48. Lewin, J. L.; Cramer, C. J. "Rapid Quantum Mechanical Models for the Computational Estimation of C-H Bond Dissociation Energies as a Measure of Metabolic Stability" Mol. Pharmaceutics 2004, 1, 128. (abstract)

  49. Kalinowski, J. A.; Lesyng, B.; Thompson, J. D.; Cramer, C. J.; Truhlar, D. G. "Class IV Charge Model for the Self-Consistent Charge Density-Functional-Based Tight-Binding Method" J. Phys. Chem. A 2004, 108, 2545. (abstract)

  50. Kormos, B. L.; Liebman, J. F.; Cramer, C. J. "298 K Enthalpies of Formation of Monofluorinated Alkanes: Theoretical Predictions for Methyl, Ethyl, Isopropyl and tert-Butyl Fluoride" J. Phys. Org. Chem. 2004, 17, 656. (abstract)

  51. Thompson, J. D.; Cramer, C. J.; Truhlar, D. G. "New Universal Solvation Model and Comparison of the Accuracy of the SM5.42R, SM5.43R, C-PCM, D-PCM, and IEF-PCM Continuum Solvation Models for Aqueous and Organic Solvation Free Energies and for Vapor Pressures" J. Phys. Chem. A 2004, 108, 6532. (abstract)

  52. Zhang, D.; Xu, J.; Alcazar-Roman, L.; Greenman, L.; Cramer, C. J.; Hillmyer, M. A.; Tolman, W. B. "Isotactic Polymers with Alternating Lactic Acid and Oxetane Subunits from the Endoentropic Polymerization of a 14-membered Ring" Macromolecules 2004, 37, 5274. (abstract)

  53. Aboelella, N. W.; York, J. T.; Reynolds, A. M.; Fujita, K.; Kinsinger, C. R.; Cramer, C. J.; Riordan, C. G.; Tolman, W. B. "Mixed Metal Bis(μ-oxo) Complexes with [CuM(μ-O)2]2+ (M = Ni(III) or Pd(II)) Cores" Chem. Commun. 2004, 1716. (abstract)

  54. Winter, A. H.; Falvey, D. E.; Cramer, C. J. "Effect of meta Electron-donating Groups on the Electronic Structure of Substituted Phenyl Nitrenium Ions" J. Am. Chem. Soc. 2004, 126, 9661. (abstract)

  55. Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. "Predicting Adsorption Coefficients at Air-Water Interfaces Using Universal Solvation and Surface Area Models" J. Phys. Chem. B 2004, 108, 12882. (abstract)

  56. French, A. D.; Johnson, G. P.; Kelterer, A.-M.; Cramer, C. J. "The Shape of Sucrose Molecules" Proc. Sugar Process. Res. Conf., Sugar Processing Research Inst., New Orleans, LA: 2004, 417. (abstract)

  57. Gherman, B. F.; Cramer, C. J. "Modeling the Peroxide/Superoxide Continuum in 1:1 Side-on Adducts of O2 with Cu" Inorg. Chem. 2004, 43, 7281. (abstract)

  58. Buck, B. A.; Mascioni, A.; Cramer, C. J.; Veglia, G. "Interactions of Alkyltin Salts with Biological Dithiols: Dealkylation and Induction of a Regular β-Turn Structure in Peptides" J. Am. Chem. Soc. 2004, 126, 14400. (abstract)

  59. Aboelella, N. W.; Kryatov, S.; Gherman, B. F.; Brennessel, W. W.; Young, V. G., Jr.; Sarangi, R.; Rybak-Akimova, E.; Hodgson, K. O.; Hedman, B.; Solomon, E. I.; Cramer, C. J.; Tolman, W. B. "Dioxygen Activation at a Single Copper Site: Structure, Bonding, and Mechanism of Formation of 1:1 Cu/O2 Adducts" J. Am. Chem. Soc. 2004, 126, 16896. (abstract)

  60. Thompson, J. D.; Cramer, C. J.; Truhlar, D. G. "Density-Functional and Hybrid-DFT SM5.43R Continuum Solvation Models for Aqueous and Organic Solvents" Theor. Chem. Acc. 2005, 113, 107. (abstract)

  61. Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. "Accurate Partial Atomic Charges for High-Energy Molecules Using Class IV Charge Models with the MIDI! Basis Set" Theor. Chem. Acc. 2005, 113, 133. (abstract)

  62. Kormos, B. L.; Jegier, J. A.; Ewbank, P.; Pernisz, U.; Young, V. G., Jr.; Cramer, C. J.; Gladfelter, W. G. "Oligomeric Rods of Alkyl- and Hydridogallium Imides" J. Am. Chem. Soc. 2005, 127, 1493. (abstract)

  63. Seefelder, M.; Heubes, M.; Quast, H.; Edwards, W. D.; Armantrout, J. R.; Williams, R. V.; Cramer, C. J.; Goren, A. C.; Hrovat, D. A.; Borden, W. T. "Experimental and Theoretical Study of Stabilization of Delocalized Forms of Semibullvalenes and Barbaralanes by Dipolar and Polarizable Solvents. First Observation of a Delocalized Structure that Is Lower in Energy than the Localized Form" J. Org. Chem. 2005, 70, 3437. (abstract)

  64. Nash, J. J.; Nizzi, K. E.; Adeuya, A.; Yurkovich, M. J.; Cramer, C. J.; Kenttämaa; H. I. "Demonstration of Tunable Reactivity for meta-Benzynes" J. Am. Chem. Soc. 2005, 127, 5760. (abstract)

  65. Klinker, E. J.; Kaizer, J.; Brennessel, W. W.; Woodrum, N. L.; Cramer, C. J.; Que, L., Jr. "Structures of Nonheme Oxoiron(IV) Complexes from X-ray Crystallography, NMR, and DFT Calculations" Angew. Chem., Int. Ed. Engl. 2005, 44, 3690. (abstract)

  66. Seckute, J.; Menke, J. L.; Emnett, R. J.; Patterson, E. V.; Cramer, C. J. "Ab Initio Molecular Orbital and Density Functional Studies on the Solvolysis of Sarin and O,S-Dimethylmethylphosphonothioate, a VX-like Compound" J. Org. Chem. 2005, 70, 8649. (abstract)

  67. Ghigo, G.; Ciofalo, M.; Gagliardi, L.; La Manna, G.; Cramer, C. J. "The electronic spectrum of 2-(2'-hydroxybenzoyl)pyrrole and 2-(2'-methoxybenzoyl)pyrrole: A theoretical study" J. Phys. Org. Chem. 2005, 18, 1099. (abstract)

  68. Phillips, J. A.; Cramer, C. J. "Quantum Chemical Characterization of the Structural and Energetic Properties of HCN-BF3" J. Chem. Theory Comput. 2005, 1, 827. (abstract)

  69. Nash, J. J.; Kenttämaa, H. I.; Cramer, C. J. "Quantum Chemical Characterization of the Structures, Thermochemical Properties, and Singlet-Triplet Splittings of Didehydroquinolinium and Didehydroisoquinolinium Ions" J. Phys. Chem. A 2005, 109, 10348. (abstract)

  70. Osako, T.; Nagatomo, S.; Kitagawa, T.; Cramer, C. J.; Itoh, S. "Kinetics and DFT Studies on the Reaction of Copper(II) Complexes and H2O2" J. Biol. Inorg. Chem. 2005, 10, 581. (abstract)

  71. Reynolds, A. M.; Gherman, B. F.; Cramer, C. J.; Tolman, W. B. "Characterization of a 1:1 Cu/O2 Adduct Supported by an Anilido-Imine Ligand" Inorg. Chem. 2005, 40, 6989. (abstract)

  72. Kinsinger, C. R.; Gherman, B. F.; Gagliardi, L.; Cramer, C. J. "How Useful Are Vibrational Frequencies of Isotopomeric O2 Fragments for Assessing Local Symmetry? Some Simple Systems and the Vexing Case of a Galactose Oxidase Model" J. Biol. Inorg. Chem. 2005, 10, 778. (abstract)

  73. Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. "SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute-Water Clusters" J. Chem. Theory Comput. 2005, 1, 1133. (abstract)

  74. Giese, T. J.; Sherer, E. C.; Cramer, C. J.; York, D. M. "A Semiempirical Quantum Model for Hydrogen Bonded Nucleic Acid Base Pairs" J. Chem. Theory Comput. 2005, 1, 1275. (abstract)


1986-1995 1996-2000 2001-2005 2006-2010 2011-2015 2016 2017