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

Publications for 1986-1995 Christopher J. Cramer

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


  1. Denmark, S. E.; Dappen, M. S.; Cramer, C. J. "Intramolecular [4+2]-Cycloadditions of Nitroalkenes with Olefins." J. Am. Chem. Soc. 1986, 108, 1306. (abstract)

  2. Denmark, S. E.; Cramer, C. J.; Sternberg, J. A. "The Stereostructures of [1,1'-Bicyclohexyl]-2,2'-diones: A Reassignment" Tetrahedron Lett. 1986, 27, 3693. (abstract)

  3. Denmark, S. E.; Cramer, C. J.; Sternberg, J. A. "Intermolecular [4+2]-Cycloadditions of Nitroalkenes with Cyclic Olefins. Transformations of Cyclic Nitronates" Helv. Chim. Acta 1986, 69, 1971. (abstract)

  4. Denmark, S. E.; Cramer, C. J.; Dappen, M. S. "Intramolecular [4+2]-Cycloadditions of Vinylnitrosonium Cations with Olefins" J. Org. Chem. 1987, 52, 877. (abstract)

  5. Cramer, C. J.; Dykstra, C. E.; Denmark, S. E. "An Ab Initio Study of the [1,2] Proton Transfer from Phosphine Oxide to Phosphinous Acid" Chem. Phys. Lett. 1987, 136, 17. (abstract)

  6. Denmark, S. E.; Cramer, C. J. "The Theoretical Structures of Neutral, Anionic and Lithiated P-Allylphosphonic Diamide" J. Org. Chem. 1990, 55, 1806. (abstract)

  7. Denmark, S. E.; Moon, Y.-C.; Cramer, C. J.; Dappen, M. S.; Senanayake, C. B. "Intramolecular [4+2]-Cycloadditions of Nitroalkenes with Olefins. 2" Tetrahedron 1990, 46, 7373. (abstract)

  8. Cramer, C. J.; Famini, G. R. "Computational Studies of Open-Shell Phosphorus Oxyacids 1. P-H Bond Homolysis in H2PO2" J. Am. Chem. Soc. 1990, 112, 5460. (abstract)

  9. Cramer, C. J.; Famini, G. R. "Computational Studies of Open-Shell Phosphorus Oxyacids. Cheletropic Reaction of PO2 with H2" Chem. Phys. Lett. 1990, 169, 405. (abstract)

  10. Cramer, C. J. "Theoretical Rotation, Pseudorotation and Pseudoinversion Barriers for the Hydroxyphosphoranyl Radical" J. Am. Chem. Soc. 1990, 112, 7965. (abstract)

  11. Cramer, C. J. "The Fluorophosphoranyl Series: Computational Insights into Relative Stabilities and Localization of Spin" J. Am. Chem. Soc. 1991, 113, 2439. (abstract)

  12. Cramer, C. J. "Calculation of the Electronic Structures and Spectra of Several Organic and Inorganic Radicals Containing Aluminum" J. Mol. Struct. (Theochem) 1991, 235, 243. (abstract)

  13. Cramer, C. J. "Dependence of Isotropic Hyperfine Coupling in the Fluoromethyl Radical Series on Inversion Angle" J. Org. Chem. 1991, 56, 5229. (abstract)

  14. Cramer, C. J.; Truhlar, D. G. "General Parameterized SCF Model for Free Energies of Solvation in Aqueous Solution" J. Am. Chem. Soc. 1991, 113, 8305. (abstract)

  15. Cramer, C. J.; Truhlar, D. G. "Molecular Orbital Theory Calculations of Aqueous Solvation Effects on Chemical Equilibria" J. Am. Chem. Soc. 1991, 113, 8552. (abstract)

  16. Falvey, D. E.; Cramer, C. J. "Aryl- and Alkylnitrenium Ions: Singlet-Triplet Gaps via Ab Initio and Semi-Empirical Methods" Tetrahedron Lett. 1992, 33, 1705. (abstract)

  17. Urban, J. J.; Cramer, C. J.; Famini, G. R. "A Computational Study of Solvent Effects on the Conformation of Dopamine" J. Am. Chem. Soc. 1992, 114, 8226. (abstract)

  18. Cramer, C. J.; Truhlar, D. G. "An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation Including Specific Water Interactions" Science (Washington, DC) 1992, 256, 213. (abstract)

  19. Cramer, C. J.; Truhlar, D. G. "PM3-SM3: A General Parameterization for Including Aqueous Solvation Effects in the PM3 Molecular Orbital Model" J. Comput. Chem. 1992, 13, 1089. (abstract)

  20. Cramer, C. J.; Truhlar, D. G. "Polarization of the Nucleic Acid Bases in Aqueous Solution" Chem. Phys. Lett. 1992, 198, 74. (abstract)

  21. Cramer, C. J.; Truhlar, D. G. "What Causes Aqueous Acceleration of the Claisen Rearrangement?" J. Am. Chem. Soc. 1992, 114, 8794. (abstract)

  22. Cramer, C. J.; Truhlar, D. G. "Comparative Analysis of the AM1-SM2 and PM3-SM3 Parametrized SCF Solvation Models for Free Energies in Aqueous Solution" J. Comput.-Aid. Mol. Des. 1992, 6, 629. (abstract)

  23. Cramer, C. J. "Anomeric and Reverse Anomeric Effects in the Gas Phase and Aqueous Solution" J. Org. Chem. 1992, 57, 7034. (abstract)

  24. Cramer, C. J. "Where is the Unpaired Electron in the Phosphoranyl Radicals H3PS- and H3PSH?" Chem. Phys. Lett. 1993, 202, 297. (abstract)

  25. Cramer, C. J.; Truhlar, D. G. "Quantum Chemical Conformational Analysis of Glucose in Aqueous Solution" J. Am. Chem. Soc. 1993, 115, 5745. (abstract)

  26. Cramer, C. J.; Truhlar, D. G. "Correlation and Solvation Effects on Heterocyclic Equilibria in Aqueous Solution" J. Am. Chem. Soc. 1993, 115, 8810. (abstract)

  27. Cramer, C. J.; Gustafson, S. M. "Hyperconjugation vs. Apicophilicity in Trigonal Bipyramidal Phosphorus Species" J. Am. Chem. Soc. 1993, 115, 9315. (abstract)

  28. Cramer, C. J.; Famini, G. R.; Lowrey, A. "Use of Quantum Chemical Properties as Analogs for Solvatochromic Parameters in Structure-Activity Relationships" Acc. Chem. Res. 1993, 26, 599. (abstract)

  29. Ruggiero, C. E.; Carrier, S. M.; Antholine, W. E.; Whittaker, J. W.; Cramer, C. J.; Tolman, W. B. "Synthesis and Structural and Spectroscopic Characterization of Mononuclear Copper Nitrosyl Complexes: Models for Nitric Oxide Adducts of Copper Proteins and Copper-Exchanged Zeolites" J. Am. Chem. Soc. 1993, 115, 11285. (abstract)

  30. Cramer, C. J.; Truhlar, D. G. "Development and Biological Applications of Quantum Mechanical Continuum Solvation Models" in Theoretical and Computational Chemistry: Solute/Solvent Interactions, Vol. 2, Politzer, P., Murray, J. S., Eds.; Elsevier: Amsterdam, 1994; p. 9. (abstract)

  31. Cramer, C. J.; Gustafson, S. M. "Ab Initio Conformational and Stereopermutational Analysis of Dihydroxyphosphoranyl, H2P(OH)2" J. Am. Chem. Soc. 1994, 116, 723. (abstract)

  32. Cramer, C. J.; Denmark, S. E.; Miller, P. C.; Dorow, R. L.; Swiss, K. A.; Wilson, S. R. "Structure and Dynamics of Phosphorus(V)-Stabilized Carbanions: A Comparison of Theoretical, Crystallographic, and Solution Structures" J. Am. Chem. Soc. 1994, 116, 2437. (abstract)

  33. Cramer, C. J.; Truhlar, D. G. "Quantum Chemical Conformational Analysis of 1,2-Ethanediol: Correlation and Solvation Effects on the Tendency to Form Internal Hydrogen Bonds in the Gas Phase and Aqueous Solution" J. Am. Chem. Soc. 1994, 116, 3892. (abstract)

  34. Cramer, C. J.; Dulles, F. J.; Storer, J. W.; Worthington, S. E. "Full Valence Complete Active Space SCF, Multireference CI, and Density Functional Calculations of 1A1-3B1 Singlet-Trip let Gaps for the Valence-Isoelectronic Series BH2-, CH2, NH 2+, AlH2-, SiH2, PH2+, GaH2-, GeH2, and AsH2+" Chem. Phys. Lett. 1994, 218, 387. (abstract)

  35. Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. "Entropic Contributions to Free Energies of Solvation" J. Phys. Chem. 1994, 98, 4141. (abstract)

  36. Cramer, C. J. "Problems and Questions in the Molecular Modeling of Biomolecules" Biochem. Ed. 1994, 22, 140. (abstract)

  37. Cramer, C. J.; Lim, M. H. "Efficient Prediction of Isotropic Hyperfine Coupling in Radicals Containing Phosphorus. A Systematic Comparison of UHF, PUHF, and UMP2 Spin Densities" J. Phys. Chem. 1994, 98, 5024. (abstract)

  38. Cramer, C. J.; Hawkins, G. D.; Truhlar, D. G. "Faraday Symposium 29 On Potential-Energy Surfaces And Organic Reaction Paths - Comment" J. Chem. Soc., Faraday Trans. 1994, 90, 1802. (abstract)

  39. Storer, J. W.; Giesen, D. J.; Hawkins, G. D.; Lynch, G. C.; Cramer, C. J.; Truhlar, D. G.; Liotard, D. A. "Solvation Modeling in Aqueous and Nonaqueous Solvents: New Techniques and a Re-examination of the Claisen Rearrangement" in Structure and Reactivity in Aqueous Solution, ACS Symposium Series, Volume 568, Cramer, C. J., Truhlar, D. G., Eds.; American Chemical Society: Washington DC, 1994; 24. (abstract)

  40. Cramer, C. J.; Dulles, F. J.; Falvey, D. E. "Ab Initio Characterization of Phenylnitrenium and Phenylcarbene: Remarkably Different Properties for Isoelectronic Species" J. Am. Chem. Soc. 1994, 116, 9787. (abstract)

  41. Cramer, C. J.; Barrows, S. E. "Theoretical Characterization of Cycloaddition Reactions of the Cyclopropylcarbinyl Cation" J. Org. Chem. 1994, 59, 7591. (abstract)

  42. Storer, J. W.; Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. "Class IV Charge Models: A New Semiempirical Approach in Quantum Chemistry" J. Comput.-Aid. Mol. Des. 1995, 9, 87. (abstract)

  43. Cramer, C. J.; Truhlar, D. G. "Continuum Solvation Models: Classical and Quantum Mechanical Implementations" in Reviews in Computational Chemistry, Volume 6, Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, 1995; p. 1. (abstract)

  44. Gustafson, S. M.; Cramer, C. J. "Ab Initio Conformational and Stereopermutational Analyses of Phosphoranyl Radicals HP(OR)3 and P(OR)4, [R = H, CH3]" J. Phys. Chem. 1995, 99, 2267. (abstract)

  45. Cramer, C. J.; Worthington, S. E. "The Electronic Structures of Aziridenium and Cyclopropylidene. Hypovalent Atoms in Three-Membered Rings" J. Phys. Chem. 1995, 99, 1462. (abstract)

  46. Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. "A General Semiempirical Quantum Mechanical Solvation Model for Nonpolar Solvation Free Energies. n-Hexadecane" J. Am. Chem. Soc. 1995, 117, 1057. (abstract)

  47. Lowrey, A. H.; Cramer, C. J.; Urban, J. J.; Famini, G. R. "Quantum Chemical Basis for Linear Solvation Energy Relationships" Comput. Chem. 1995, 19, 209. (abstract)

  48. Liotard, D. A.; Hawkins, G. D.; Lynch, G. C.; Cramer, C. J.; Truhlar, D. G. "Improved Methods for Semiempirical Solvation Models" J. Comput. Chem. 1995, 16, 422. (abstract)

  49. Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. "A Semiempirical Quantum Mechanical Solvation Model for Solvation Free Energies in All Alkane Solvents" J. Phys. Chem. 1995, 99, 7137. (abstract)

  50. Barrows, S. E.; Dulles, F. J.; Cramer, C. J.; Truhlar, D. G.; French, A. D. "Relative Stability of Alternative Chair Forms and Hydroxymethyl Conformations of D-Glucopyranose" Carbohydr. Res. 1995, 276, 219. (abstract)

  51. Cramer, C. J.; Squires, R. R. "Quantum Chemical Conformational Analysis of Dihydroxysiliconate Ion [H3Si(OH)2-]. An Exceptionally Fluxional Pentacoordinate [10-Si-5] System" J. Am. Chem. Soc. 1995, 117, 9285. (abstract)

  52. Cramer, C. J.; Dulles, F. J.; Giesen, D. J.; Almlöf, J. "Density Functional Theory: Excited States and Spin Annihilation" Chem. Phys. Lett. 1995, 245, 165. (abstract)

  53. Mahapatra, S.; Halfen, J. A.; Wilkinson, E. C.; Pan, G.; Cramer, C. J.; Que, L. J., Jr.; Tolman, W. B. "A New Intermediate in Copper Dioxygen Chemistry: Breaking the O-O Bond to Form a {Cu2(μ-O)2}2+ Core" J. Am. Chem. Soc. 1995, 117, 8865. (abstract)

  54. Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. "Pairwise Solute Screening of Solute Charges from a Dielectric Medium" Chem. Phys. Lett. 1995, 246, 122. (abstract)

  55. Turecek, F.; Cramer, C. J. "Thermochemistry of Simple Enols and Enol Cation-Radicals Revisited. A G2(MP2) ab Initio Study" J. Am. Chem. Soc. 1995, 117, 12243. (abstract)


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