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

56. Britton, D.; Cramer, C. J. "Structures of Four o-Nitrobenzonitriles" Acta Cryst. 1996, B52, 344. (abstract)

57. Cramer, C. J. "Hyperconjugation as it Affects Conformational Analysis" J. Mol. Struct. (Theochem) 1996, 370, 135. (abstract)

58. Cramer, C. J.; Truhlar, D. G. "Continuum Solvation Models" in Solvent Effects and Chemical Reactivity, Tapia, O., Bertrán, J., Eds.; Kluwer: Dordrecht, 1996; p. 1. (abstract)

59. Lim, M. H.; Worthington, S. E.; Dulles, F. J.; Cramer, C. J. "Density Functional Calculations of Radicals and Diradicals" in Density-Functional Methods in Chemistry, ACS Symposium Series, Volume 629, Laird, B. B., Ross, R. B. Ziegler, T., Eds.; American Chemical Society: Washington DC, 1996; 402. (abstract)

60. Worthington, S. E.; Cramer, C. J.; Dulles, F. J.; Storer, J. W. "Electronic Structure of Singlet and Triplet Carbenes, Nitrenium Ions and Valence Isoelectronic Analogs from MCSCF and DFT Calculations" in CD-ROM Proceedings of the First Electronic Computational Chemistry Conference, Bachrach, S. M., Boyd, D. B., Gray, S. K., Hase, W., Rzepa, H. S., Eds.; ARInternet: Landover, MD, 1996. (abstract)

61. Easton, R. E.; Giesen, D. J.; Welch, A.; Cramer, C. J.; Truhlar, D. G. "The MIDI! Basis Set for Quantum Mechanical Calculations of Molecular Geometries and Partial Charges" Theor. Chim. Acta 1996, 93, 281. (abstract)

62. Cramer, C. J.; Smith, B. A. "Trimethylenemethane. Comparison of Multiconfigurational Self-Consistent Field and Density Functional Methods for a Non-Kekulé Hydrocarbon." J. Phys. Chem. 1996, 100, 9664. (abstract)

63. Chambers, C. C.; Archibong, E. F.; Mazhari, S. M.; Jabalameli, A.; Zubkowski, J. D.; Sullivan, R. H.; Valente, E.; Cramer, C. J.; Truhlar, D. G. "Quantum Chemical Conformational Analysis and X-Ray Structure of 4-Methyl-3-thiosemicarbazide" J. Mol. Struct. (Theochem) 1996, 388, 161. (abstract)

64. Smith, B. A.; Cramer, C. J. "How Do Different Fluorine Substitution Patterns Affect the Electronic State Energies of Phenylnitrene?" J. Am. Chem. Soc. 1996, 118, 5490. (abstract)

65. Barrows, S. E.; Cramer, C. J.; Truhlar, D. G.; Elovitz, M. S.; Weber, E. J. "Factors Controlling Regioselectivity in the Reduction of Polynitroaromatics in Aqueous Solution" Environ. Sci. Technol. 1996, 30, 3028. (abstract)

66. Chambers, C. C.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. "A Model for Aqueous Solvation Based on Class IV Atomic Charges and First-Solvation-Shell Effects" J. Phys. Chem. 1996, 100, 16385. (abstract)

67. Parasuk, V.; Cramer, C. J. "Multireference Configuration Interaction and Second-Order Perturbation Theory Calculations for the 1³A'', 1¹A'', and 1¹A' Electronic States of Vinylnitrene and Vinylphosphinidene" Chem. Phys. Lett. 1996, 260, 7. (abstract)

68. Mahapatra, S; Halfen, J. A.; Wilkinson, E. C.; Pan, G.; Young, V. G., Jr.; Cramer, C. J.; Que, L., Jr.; Tolman, W. B. "Structural, Spectroscopic, and Theoretical Characterization of Bis(μ-oxo)dicopper Complexes, Novel Intermediates in Copper-Mediated Dioxygen Activation" J. Am. Chem. Soc. 1996, 118, 11555. (abstract)

69. Cramer, C. J.; Smith, B. A.; Tolman, W. B. "Ab Initio Characterization of the Isomerism Between the μ-η²:η²-Peroxo- and Bis(μ-oxo)dicopper Cores" J. Am. Chem. Soc. 1996, 118, 11283. (abstract)

70. Giesen, D. J.; Gu, M. Z.; Cramer, C. J.; Truhlar, D. G. "A Universal Computational Model for Solvation Free Energies" J. Org. Chem. 1996, 61, 8720. (abstract)

71. Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. "Parameterized Models of Aqueous Free Energies of Solvation Based on Pairwise Descreening of Solute Atomic Charges from a Dielectric Medium" J. Phys. Chem. 1996, 100, 19824. (abstract)

72. Cramer, C. J.; Truhlar, D. G.; French, A. D. "Exo-anomeric Effects on Energies and Geometries of Different Conformations of Glucose and Related Systems in the Gas Phase and Aqueous Solution" Carbohydr. Res. 1997, 298, 1. (abstract)

73. Cramer, C. J.; Falvey, D. E. "Computational Prediction of a Ground-State Triplet Arylnitrenium Ion and a Possible Ground-State Triplet Silylene" Tetrahedron Lett. 1997, 38, 1515. (abstract)

74. Giesen, D. J.; Chambers, C. C.; Cramer, C. J.; Truhlar, D. G. "Solvation Model for Chloroform Based on Class IV Atomic Charges" J. Phys. Chem. B 1997, 101, 2061. (abstract)

75. Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. "New Methods for Potential Functions for Simulating Biological Molecules" J. Chim. Phys. 1997, 94, 1448. (abstract)

76. Worthington, S. E.; Cramer, C. J. "Density Functional Calculations of the Influence of Substitution on Singlet-Triplet Gaps in Carbenes and Vinylidenes" J. Phys. Org. Chem. 1997, 10, 755. (abstract)

77. Moran, R. J.; Cramer, C. J.; Falvey, D. E. "Reactions of Diarylnitrenium Ions with Electron Rich Alkenes: An Experimental and Theoretical Study" J. Org. Chem. 1997, 62, 2742. (abstract)

78. Giesen, D. J.; Chambers, C. C.; Cramer, C. J.; Truhlar, D. G. "What Controls Partitioning of the Nucleic Acid Bases Between Chloroform and Water?" J. Phys. Chem. B 1997, 101, 5084. (abstract)

79. Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. "Parameterized Model for Aqueous Free Energies of Solvation using Geometry-dependent Atomic Surface Tensions with Implicit Electrostatics" J. Phys. Chem. B 1997, 101, 7147. (abstract)

80. Cramer, C. J.; Nash, J. J; Squires, R. R. "A Reinvestigation of Singlet Benzyne Thermochemistry Predicted by CASPT2, Coupled-cluster, and Density Functional Calculations" Chem. Phys. Lett. 1997, 277, 311. (abstract)

81. Giesen, D. J.; Hawkins, G. D.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. "A Universal Model for the Quantum Mechanical Calculation of Free Energies of Solvation in Non-Aqueous Solvents" Theor. Chem. Acc. 1997, 98, 85. (abstract)

82. Cramer, C. J.; Gladfelter, W. L. "Ab Initio Characterization of [(H₃N)BH₃]₂, [(H₃N)AlH₃]₂, and [(H₃N)GaH₃]₂" Inorg. Chem. 1997, 36, 5358. (abstract)

83. Brown, R. C.; Cramer, C. J.; Roberts, J. T. "An Ab Initio Study of Hydrogen Abstraction from Cluster Models for the Diamond Surface" J. Phys. Chem. B 1997, 101, 9574. (abstract)

84. Cramer, C. J.; Truhlar, D. G.; Falvey, D. E. "Singlet-Triplet Splittings and 1,2-Hydrogen Shift Barriers for Methylphenylborenide, Methylphenylcarbene, and Methylphenylnitrenium in the Gas Phase and Solution. What a Difference a Charge Makes" J. Am. Chem. Soc. 1997, 119, 12338. (abstract)

85. Cramer, C. J.; Squires, R. R. "Prediction of Singlet-Triplet Splittings for Aryne Biradicals from ¹H Hyperfine Interactions in Aryl Radicals" J. Phys. Chem. A 1997, 101, 9191. (abstract)

86. Lim, M.; Cramer, C. J. "Ab Initio Calculations on P-C Bond Cleavage in Phosphoranyl Radicals: Implications for the Biodegradation of Organophosphonate Derivatives" J. Phys. Org. Chem. 1998, 11, 149. (abstract)

87. Giesen, D. J.; Chambers, C. C.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. "Modeling Free Energies of Solvation and Transfer" in Computational Thermochemistry: Prediction and Estimation of Molecular Thermodynamics, ACS Symposium Series, Volume 677, Irikura, K., Frurip, D. J., Eds.; American Chemical Society: Washington DC, 1998; 285. (abstract)

88. Chambers, C. C.; Archibong, E. F.; Jabalameli, A.; Sullivan, R. H.; Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. "Quantum Mechanical and ¹³C Dynamic NMR Study of 1,3-Dimethylurea Conformational Isomerizations" J. Mol. Struct. (Theochem) 1998, 425, 61. (abstract)

89. Li, J.; Worthington, S. E.; Cramer, C. J. "Monoaza-analogs of Trimethylenemethane. Isoelectronic Similarities and Differences" J. Chem. Soc., Perkin Trans. 2 1998, 1045. (abstract)

90. Barrows, S. E.; Storer, J. W.; Cramer, C. J.; French, A. D.; Truhlar, D. G. "Factors Controlling the Relative Stability of Anomers and Hydroxymethyl Conformers of Glucopyranose" J. Comput. Chem. 1998, 19, 1111. (abstract)

91. Patterson, E. V.; Cramer, C. J. "Molecular Orbital Calculations on the P-S Bond Cleavage Step in the Hydroperoxidolysis of Nerve Agent VX" J. Phys. Org. Chem. 1998, 11, 232. (abstract)

92. Chuang, Y.-Y.; Cramer, C. J.; Truhlar, D. G. "The Interface of Electronic Structure and Dynamics for Reactions in Solution" Int. J. Quantum Chem. 1998, 70, 887. (abstract)

93. Cramer, C. J. "Paul Dowd and Diradicals" J. Chem. Soc., Perkin Trans. 2 1998, 1007. (abstract)

94. Li, J.; Zhu, T.; Cramer, C. J.; Truhlar, D. G. "A New Class IV Charge Model for Extracting Accurate Partial Charges from Wave Functions" J. Phys. Chem. A 1998, 102, 1820. (abstract)

95. Campbell, J. P.; Hwang, J.-W.; Young, V. G., Jr.; Von Dreele, R. B.; Cramer, C. J.; Gladfelter, W. L. "Crystal Engineering Using the Unconventional Hydrogen Bond. Synthesis, Structure, and Theoretical Investigation of Cyclotrigallazane" J. Am. Chem. Soc. 1998, 120, 521. (abstract)

96. Li, J.; Cramer, C. J.; Truhlar, D. G. "MIDI! Basis Set for Silicon, Bromine, and Iodine" Theor. Chem. Acc. 1998, 99, 192. (abstract)

97. Cramer, C. J.; Debbert, S. "Heteroatomic Substitution in Aromatic Sigma Biradicals: The Six Pyridynes" Chem. Phys. Lett. 1998, 287, 320. (abstract)

98. Zhu, T.; Li, J.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. "Density Functional Solvation Model Based on CM2 Atomic Charges" J. Chem. Phys. 1998, 109, 9117. (abstract)

99. Li, J.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. "Universal Reaction Field Model Based on ab initio Hartree-Fock Theory" Chem. Phys. Lett. 1998, 288, 293. (abstract)

100. Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. "A Universal Quantum Mechanical Model for Solvation Free Energies Based on Gas-Phase Geometries" J. Phys. Chem. B 1998, 102, 3257. (abstract)

101. Squires, R. R.; Cramer, C. J. "Electronic Interactions in Aryne Biradicals. Ab Initio Calculations of the Structures, Thermochemical Properties, and Singlet-Triplet Splittings of the Didehydronaphthalenes" J. Phys. Chem. A 1998, 102, 9072. (abstract)

102. Hawkins, G. D.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. "OMNISOL: Fast Prediction of Free Energies of Solvation and Partition Coefficients" J. Org. Chem. 1998, 63, 4305. (abstract)

103. Cramer, C. J. "Bergman, Aza-Bergman, and Protonated Aza-Bergman Cyclizations and Intermediate 2,5-Arynes: Chemistry and Challenges to Computation" J. Am. Chem. Soc. 1998, 120, 6261. (abstract)

104. Vaes, W. H. J.; Urrestarazu Ramos, E.; Verhaar, H. J. M.; Cramer, C. J.; Hermens, J. L. M. "Understanding and Estimating Membrane/Water Partition Coefficients: Approaches to Derive Quantitative Structure Property Relationships (QSPR)" Chem. Res. Toxicol. 1998, 11, 847. (abstract)

105. Cramer, C. J.; Barrows, S. E. "Quantum Chemical Characterization of Cycloaddition Reactions between the Hydroxyallyl Cation and Dienes of Varying Nucleophilicity" J. Org. Chem. 1998, 63, 5523. (abstract)

106. Sullivan, M. B.; Brown, K.; Cramer, C. J.; Truhlar, D. G. "Quantum Chemical Analysis of para-Substitution Effects on the Electronic Structure of Phenylnitrenium Ions in the Gas Phase and Aqueous Solution" J. Am. Chem. Soc. 1998, 120, 11778. (abstract)

107. Cramer, C. J. "Hyperconjugation" in The Encyclopedia of Computational Chemistry, Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III, Schreiner, P. R., Eds. Wiley: Chichester, 1998, 1294. (abstract)

108. Hawkins, G. D.; Zhu, T.; Li, J.; Chambers, C. C.; Giesen, D. J.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. "Universal Solvation Models" in Combined Quantum Mechanical and Molecular Mechanical Methods, Gao, J., Thompson, M. A., Eds.; American Chemical Society: Washington DC; 1998, 201. (abstract)

109. Hawkins, G. D.; Li, J.; Zhu, T.; Chambers, C. C.; Giesen, D. J.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. "New Tools for Rational Drug Design" in Rational Drug Design, ACS Symposium Series, Volume 719, Parrill, A. L., Reddy, M. R., Eds.; American Chemical Society: Washington DC, 1999; 120. (abstract)

110. Chambers, C. C.; Giesen, D. J.; Hawkins, G. D.; Vaes, W. H. J.; Cramer, C. J.; Truhlar, D. G. "Modeling the Effect of Solvation on Structure, Reactivity, and Partitioning of Organic Solutes: Utility in Drug Design" in Rational Drug Design, Truhlar, D. G., Howe, W. J., Hopfinger, A. J., Blaney, J. M., Dammkoehler, R. A., Eds.; Springer: New York, 1999, 51. (abstract)

111. Li, J.; Williams, B.; Cramer, C. J.; Truhlar, D. G. "A Class IV Charge Model for Molecular Excited States" J. Chem. Phys. 1999, 110, 724. (abstract)

112. Li, J.; Cramer, C. J.; Truhlar, D. G. "Application of a Universal Solvation Model to Nucleic Acid Bases. Comparison of Semiempirical Molecular Orbital Theory, Ab Initio Hartree-Fock Theory, and Density Functional Theory" Biophys. Chem. 1999, 78, 147. (abstract)

113. Das, P. K.; Dockter, D. W.; Fahey, D. R.; Lauffer, D. E.; Hawkins, G. D.; Li, J.; Zhu, T.; Cramer, C. J.; Truhlar, D. G.; Dapprich, S.; Froese, R. D. J.; Holthausen, M. C.; Liu, Z.; Mogi, K.; Vyboishchikov, S.; Musaev, D. G.; Morokuma, K. "Ethylene Polymerization by Zirconocene Catalysis" in Modeling Catalysis, ACS Symposium Series, Volume 721, Morokuma, K., Truhlar, D. G., Eds.; American Chemical Society: Washington DC, 1999; 208. (abstract)

114. Zhu, T.; Li, J.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. "Analytical Gradients of a Self-Consistent Reaction-Field Solvation Model Based on CM2 Atomic Charges" J. Chem. Phys. 1999, 110, 5503. (abstract)

115. Li, J.; Zhu, T.; Hawkins, G. D.; Winget, P.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. "Extension of the Platform of Applicability of the SM5.42R Universal Solvation Model" Theor. Chem. Acc. 1999, 103, 9. (abstract)

116. Ren, J.; Cramer, C. J.; Squires, R. R. "Superacidity and Superelectrophilicity of BF₃-Carbonyl Complexes" J. Am. Chem. Soc. 1999, 121, 2633. (abstract)

117. Li, J.; Xing, J.; Cramer, C. J.; Truhlar, D. G. "Accurate Dipole Moments from Hartree-Fock Calculations by Means of Class IV Charges" J. Chem. Phys. 1999, 111, 885. (abstract)

118. Cramer, C. J.; Hillmyer, M. A. "Perfluorocarbenes Produced by Thermal Cracking. Barriers to Generation and Rearrangements" J. Org. Chem. 1999, 64, 4850. (abstract)

119. Chuang, Y.-Y.; Radhakrishnan, M. L.; Fast, P. L.; Cramer, C. J.; Truhlar, D. G. "Direct Dynamics for Free Radical Kinetics in Solution: Solvent Effect on the Rate Constant for the Reaction of Methanol with Atomic Hydrogen" J. Phys. Chem. A 1999, 103, 4893. (abstract)

120. Cramer, C. J.; Squires, R. R. "Quantum Chemical Characterization of the Cyclization of the Neocarzinostatin Chromophore to the 1,5-Didehydroindene Biradical" Org. Lett. 1999, 1, 215. (abstract)

121. Cramer, C. J.; Roberts, J. T. "Y₂K" Science 1999, 286, 2281. (abstract)

122. Cramer, C. J. "2,3-Didehydro-1,4-benzoquinone. A Quantum Thermochemical Study" J. Chem. Soc., Perkin Trans. 2 1999, 2273. (abstract)

123. Cramer, C. J.; Truhlar, D. G. "Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics" Chem. Rev. 1999, 99, 2161. (abstract)

124. Nagan, M. C.; Kerimo, S. S.; Musier-Forsyth, K.; Cramer, C. J. "Wild-type RNA Microhelix^Ala and 3:70 Variants: Molecular Dynamics Analysis of Tightly Bound Water and Local Helical Structure" J. Am. Chem. Soc. 1999, 121, 7310. (abstract)

125. Vondrak, T.; Cramer, C. J.; Zhu, X.-Y. "The Nature of Electronic Contact in Self-assembled Monolayers for Molecular Electronics: Evidence for Strong Coupling" J. Phys. Chem. B 1999, 103, 8915. (abstract)

126. Li, J.; Cramer, C. J.; Truhlar, D. G. "A Two-Response-Time Model Based on CM2/INDO/S2 Electrostatic Potentials for the Dielectric Polarization Component of Solvatochromic Shifts on Vertical Excitation Energies" Int. J. Quantum Chem. 2000, 77, 264. (abstract)

127. Debbert, S. L.; Cramer, C. J. "Comparison of the Benzynes, Pyridynes, and Pyridynium Cations and Characterization of the Bergman Cyclization of Z-But-1-en-3-yn-1-yl Isonitrile to the meta Diradical 2,4-Pyridyne" Int. J. Mass Spectrom. 2000, 201, 1. (abstract)

128. Li, J.; Zhu, T.; Cramer, C. J.; Truhlar, D. G. "A Universal Solvation Model Based on Class IV Charges and the Intermediate Neglect of Differential Overlap for Spectroscopy Molecular Orbital Method" J. Phys. Chem. A 2000, 104, 2178. (abstract)

129. Dolney, D. M.; Hawkins, G. D.; Winget, P.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. "A Universal Solvation Model Based on the Conductor-like Screening Model" J. Comput. Chem. 2000, 21, 340. (abstract)

130. Winget, P.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. "Prediction of Vapor Pressures from Self-Solvation Free Energies Calculated by the SM5 Series of Universal Solvation Models" J. Phys. Chem. B 2000, 104, 4726. (abstract)

131. Holland, P. L.; Cramer, C. J.; Wilkinson, E. C.; Mahapatra, S.; Rodgers, K. R.; Itoh, S.; Taki, M.; Fukuzumi, S.; Que, L., Jr.; Tolman, W. B. "Resonance Raman Spectroscopy as a Probe of the Bis(m-oxo)dicopper Core" J. Am. Chem. Soc. 2000, 122, 792. (abstract)

132. Cramer, C. J.; Barrows, S. E. "Quantum Chemical Characterization of Cycloaddition Reactions between 1,3-Butadiene and Oxyallyl Cations of Varying Electrophilicity" J. Phys. Org. Chem. 2000, 13, 176. (abstract)

133. Cramer, C. J. "Sugar Anomerism--A Short and Sweet Digression" Theor. Chem. Acc. 2000, 103, 308. (abstract)

134. Winget, P.; Weber, E. J.; Cramer, C. J.; Truhlar, D. G. "Computational Electrochemistry: Aqueous One-Electron Oxidation Potentials for Substituted Anilines" Phys. Chem. Chem. Phys. 2000, 2, 1231. (abstract)

135. French, A. D.; Kelterer, A.-M.; Cramer, C. J.; Johnson, G. P.; Dowd, M. K. "A QM/MM Conformational Analysis of Crystalline Sucrose Moieties" Carbohydr. Res. 2000, 326, 305. (abstract)

136. Vondrak, T.; Wang, H.; Winget, P.; Cramer, C. J.; Zhu, X.-Y. "Interfacial Electronic Structure in Thiolate Self-Assembled Monolayers: Implication for Molecular Electronics" J. Am. Chem. Soc. 2000, 122, 4700. (abstract)

137. French, A. D.; Kelterer, A.-M.; Johnson, G. P.; Dowd, M. K.; Cramer, C. J. "Constructing and Evaluating Energy Surfaces of Crystalline Disaccharides" J. Mol. Graph. Model. 2000, 18, 95. (abstract)

138. Sullivan, M. B.; Cramer, C. J. "Quantum Chemical Analysis of Heteroarylnitrenium Ions and Mechanisms for Their Self-destruction" J. Am. Chem. Soc. 2000, 122, 5588. (abstract)

139. Nagan, M. C.; Beuning, P.; Musier-Forsyth, K.; Cramer, C. J. "Importance of Discriminator-Base Stacking Interactions: Molecular Dynamics Analysis of A73 Microhelix^Ala Variants" Nucl. Acids Res. 2000, 28, 2527. (abstract)

140. Srivastava, S.; Ruane, P. H.; Toscano, J. P.; Sullivan, M. B.; Cramer, C. J.; Chiapperino, D.; Reed, E. C.; Falvey, D. E. "Structures of Reactive Nitrenium Ions: Time-Resolved Infrared Laser Flash Photolysis and Computational Studies of Substituted N-Methyl-N-arylnitrenium Ions" J. Am. Chem. Soc. 2000, 122, 8271. (abstract)

141. Winget, P.; Cramer, C. J.; Truhlar, D. G. "Prediction of Soil Sorption Coefficients Using a Universal Solvation Model" Env. Sci. Technol. 2000, 34, 4733. (abstract)

142. McIlroy, S.; Cramer, C. J.; Falvey, D. E. "Singlet-Triplet Energy Gaps in Highly Stabilized Nitrenium Ions: Experimental and Theoretical Study of 1,3-Dimethylbenzotriazolium Ion" Org. Lett. 2000, 2, 2451. (abstract)