Research Output

2001

Substituent effects on benzyne electronic structures

Johnson, W. T. G. & Cramer, C., Sep 1 2001, In : Journal of Physical Organic Chemistry. 14, 9, p. 597-603 7 p.

Research output: Contribution to journalArticle

31 Scopus citations
34 Scopus citations
23 Scopus citations

When anomeric effects collide

Cramer, C. J., Kelterer, A. M. & French, A. D., Aug 2001, In : Journal of Computational Chemistry. 22, 11, p. 1194-1204 11 p.

Research output: Contribution to journalArticle

18 Scopus citations
2000

A spatial model of range-dependent succession

Krone, S. M. & Neuhauser, C., Dec 2000, In : Journal of Applied Probability. 37, 4, p. 1044-1060 17 p.

Research output: Contribution to journalArticle

5 Scopus citations
32 Scopus citations

Computational electrochemistry: A study of redox potentials in aqueous solution

Winget, P. D., Weber, E. J., Cramer, C. J. & Truhlar, D. G., Mar 26 2000, In : ACS Division of Environmental Chemistry, Preprints. 40, 1, p. 314-317 4 p.

Research output: Contribution to journalConference article

Computational electrochemistry: Aqueous one-electron oxidation potentials for substituted anilines

Winget, P., Weber, E. J., Cramer, C. & Truhlar, D. G., Mar 15 2000, In : Physical Chemistry Chemical Physics. 2, 6, p. 1231-1239 9 p.

Research output: Contribution to journalArticle

175 Scopus citations

Importance of discriminator base stacking interactions: Molecular dynamics analysis of A73 microhelix(Ala) variants

Nagan, M. C., Beuning, P., Musier-Forsyth, K. & Cramer, C. J., Jul 1 2000, In : Nucleic acids research. 28, 13, p. 2527-2534 8 p.

Research output: Contribution to journalArticle

27 Scopus citations

Interfacial electronic structure in thiolate self-assembled monolayers: Implication for molecular electronics

Vondrak, T., Wang, H., Winget, P., Cramer, C. J. & Zhu, X. Y., May 17 2000, In : Journal of the American Chemical Society. 122, 19, p. 4700-4707 8 p.

Research output: Contribution to journalArticle

69 Scopus citations

Prediction of Vapor Pressures from Self-Solvation Free Energies Calculated by the SM5 Series of Universal Solvation Models

Winget, P., Hawkins, G. D., Cramer, C. J. & Truhlar, D. G., May 18 2000, In : Journal of Physical Chemistry B. 104, 19, p. 4726-4734 9 p.

Research output: Contribution to journalArticle

34 Scopus citations

Quantum chemical analysis of heteroarylnitrenium ions and mechanisms for their self-destruction

Sullivan, M. B. & Cramer, C., Jun 14 2000, In : Journal of the American Chemical Society. 122, 23, p. 5588-5596 9 p.

Research output: Contribution to journalArticle

20 Scopus citations
43 Scopus citations

Resonance Raman spectroscopy as a probe of the bis(μ-oxo)dicopper core

Holland, P. L., Cramer, C., Wilkinson, E. C., Mahapatra, S., Rodgers, K. R., Itoh, S., Taki, M., Fukuzumi, S., Que, L. & Tolman, W. B., Feb 9 2000, In : Journal of the American Chemical Society. 122, 5, p. 792-802 11 p.

Research output: Contribution to journalArticle

83 Scopus citations

Singlet - Triplet energy gaps in highly stabilized nitrenium ions: Experimental and theoretical study of 1,3-dimethylbenzotriazolium ion

McIlroy, S., Cramer, C. J. & Falvey, D. E., Aug 10 2000, In : Organic Letters. 2, 16, p. 2451-2454 4 p.

Research output: Contribution to journalArticle

25 Scopus citations

Structures of reactive nitrenium ions: Time-resolved infrared laser flash photolysis and computational studies of substituted N-methyl-N-arylnitrenium ions

Srivastava, S., Ruane, P. H., Toscano, J. P., Sullivan, M. B., Cramer, C. J., Chiapperino, D., Reed, E. C. & Falvey, D. E., Aug 30 2000, In : Journal of the American Chemical Society. 122, 34, p. 8271-8278 8 p.

Research output: Contribution to journalArticle

70 Scopus citations
2 Scopus citations
62 Scopus citations
79 Scopus citations

Universal Solvation Model Based on Conductor-Like Screening Model

Dolney, D. M., Hawkins, G. D., Winget, P., Liotard, D. A., Cramer, C. J. & Truhlar, D. G., Apr 15 2000, In : Journal of Computational Chemistry. 21, 5, p. 340-366 27 p.

Research output: Contribution to journalArticle

53 Scopus citations
1999

2,3-Didehydro-1,4-benzoquinone. A quantum thermochemical study

Cramer, C. J., Nov 1999, In : Journal of the Chemical Society. Perkin Transactions 2. 11, p. 2273-2283 11 p.

Research output: Contribution to journalArticle

26 Scopus citations

Analytical energy gradients of a self-consistent reaction-field solvation model based on CM2 atomic charges

Zhu, T., Li, J., Liotard, D. A., Cramer, C. J. & Truhlar, D. G., Mar 22 1999, In : Journal of Chemical Physics. 110, 12, p. 5503-5513 11 p.

Research output: Contribution to journalArticle

40 Scopus citations
26 Scopus citations

Class IV charge model for molecular excited states

Li, J., Williams, B., Cramer, C. J. & Truhlar, D. G., Jan 1 1999, In : Journal of Chemical Physics. 110, 2, p. 724-733 10 p.

Research output: Contribution to journalArticle

53 Scopus citations

Ethylene polymerization by zirconocene catalysis

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., Dec 1 1999, In : ACS Symposium Series. 721, p. 208-224 17 p.

Research output: Contribution to journalArticle

7 Scopus citations

Extension of the platform of applicability of the SM5.42R universal solvation model

Li, J., Zhu, T., Hawkins, G. D., Winget, P., Liotard, D. A., Cramer, C. J. & Truhlar, D. G., Nov 1999, In : Theoretical Chemistry Accounts. 103, 1, p. 9-63 55 p.

Research output: Contribution to journalArticle

192 Scopus citations

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

Cramer, C. J. & Truhlar, D. G., Aug 1999, In : Chemical Reviews. 99, 8, p. 2161-2200 40 p.

Research output: Contribution to journalArticle

1938 Scopus citations

New tools for rational drug design

Hawkins, G. D., Li, J., Zhu, T., Chambers, C. C., Giesen, D. J., Liotard, D. A., Cramer, C. J. & Truhlar, D. G., Dec 1 1999, In : ACS Symposium Series. 719, p. 121-140 20 p.

Research output: Contribution to journalArticle

1 Scopus citations

Quantum chemical characterization of the cyclization of the neocarzinostatin chromophore to the 1,5-didehydroindene biradical

Cramer, C. J. & Squires, R. R., Jul 29 1999, In : Organic Letters. 1, 2, p. 215-218 4 p.

Research output: Contribution to journalArticle

42 Scopus citations
18 Scopus citations

The Nature of Electronic Contact in Self-Assembled Monolayers for Molecular Electronics: Evidence for Strong Coupling

Vondrak, T., Cramer, C. J. & Zhu, X. Y., Oct 21 1999, In : Journal of Physical Chemistry B. 103, 42, p. 8915-8919 5 p.

Research output: Contribution to journalArticle

61 Scopus citations

Wild-type RNA Microhelix(Ala) and 3:70 variants: Molecular dynamics analysis of local helical structure and tightly bound water

Nagan, M. C., Kerimo, S. S., Musier-Forsyth, K. & Cramer, C., Aug 18 1999, In : Journal of the American Chemical Society. 121, 32, p. 7310-7317 8 p.

Research output: Contribution to journalArticle

39 Scopus citations

Y2K

Cramer, C. & Roberts, J. T., Dec 17 1999, In : Science. 286, 5448, 1 p.

Research output: Contribution to journalShort survey

1 Scopus citations
1998
11 Scopus citations
166 Scopus citations

Crystal engineering using the unconventional hydrogen bond. Synthesis, structure, and theoretical investigation of cyclotrigallazane

Campbell, J. P., Hwang, J. W., Young, V. G., Von Dreele, R. B., Cramer, C. J. & Gladfelter, W. L., Jan 28 1998, In : Journal of the American Chemical Society. 120, 3, p. 521-531 11 p.

Research output: Contribution to journalArticle

92 Scopus citations

Density functional solvation model based on CM2 atomic charges

Zhu, T., Li, J., Hawkins, G. D., Cramer, C. J. & Truhlar, D. G., Dec 1 1998, In : Journal of Chemical Physics. 109, 20, p. 9117-9133 17 p.

Research output: Contribution to journalArticle

123 Scopus citations
79 Scopus citations

Factors controlling relative stability of anomers and hydroxymethyl conformers of glucopyranose

Barrows, S. E., Storer, J. W., Cramer, C., French, A. D. & Truhlar, D. G., Jul 30 1998, In : Journal of Computational Chemistry. 19, 10, p. 1111-1129 19 p.

Research output: Contribution to journalArticle

123 Scopus citations

Heteroatomic substitution in aromatic σ biradicals: The six pyridynes

Cramer, C. J. & Debbert, S., May 1 1998, In : Chemical Physics Letters. 287, 3-4, p. 320-326 7 p.

Research output: Contribution to journalArticle

72 Scopus citations

MIDI! basis set for silicon, bromine, and iodine

Li, J., Cramer, C. J. & Truhlar, D. G., May 1998, In : Theoretical Chemistry Accounts. 99, 3, p. 192-196 5 p.

Research output: Contribution to journalArticle

65 Scopus citations

Molecular orbital calculations on the P-S bond cleavage step in the hydroperoxidolysis of nerve agent VX

Patterson, E. V. & Cramer, C. J., Apr 1998, In : Journal of Physical Organic Chemistry. 11, 4, p. 232-240 9 p.

Research output: Contribution to journalArticle

25 Scopus citations

Monoaza-analogs † of trimethylenemethane. Isoelectronic similarities and differences

Li, J., Worthington, S. E. & Cramer, C. J., May 1 1998, In : Journal of the Chemical Society. Perkin Transactions 2. 5, p. 1045-1051 7 p.

Research output: Contribution to journalArticle

16 Scopus citations

New class IV charge model for extracting accurate partial charges from wave functions

Li, J., Zhu, T., Cramer, C. J. & Truhlar, D. G., Mar 5 1998, In : Journal of Physical Chemistry A. 102, 10, p. 1820-1831 12 p.

Research output: Contribution to journalArticle

261 Scopus citations

OMNISOL: Fast Prediction of Free Energies of Solvation and Partition Coefficients

Hawkins, G. D., Liotard, D. A., Cramer, C. J. & Truhlar, D. G., Jun 26 1998, In : Journal of Organic Chemistry. 63, 13, p. 4305-4313 9 p.

Research output: Contribution to journalArticle

73 Scopus citations

Paul Dowd and diradicals

Cramer, C., May 1 1998, In : Journal of the Chemical Society. Perkin Transactions 2. 5, p. 1007-1013 7 p.

Research output: Contribution to journalArticle

20 Scopus citations
51 Scopus citations

Quantum Chemical Characterization of Cycloaddition Reactions between the Hydroxyallyl Cation and Dienes of Varying Nucleophilicity

Cramer, C. & Barrows, S. E., Aug 7 1998, In : Journal of Organic Chemistry. 63, 16, p. 5523-5532 10 p.

Research output: Contribution to journalArticle

52 Scopus citations

Quantum mechanical and 13C dynamic NMR study of 1,3-dimethylthiourea conformational isomerizations

Chambers, C. C., Archibong, E. F., Jabalameli, A., Sullivan, R. H., Giesen, D. J., Cramer, C. J. & Truhlar, D. G., Feb 19 1998, In : Journal of Molecular Structure: THEOCHEM. 425, 1-2, p. 61-68 8 p.

Research output: Contribution to journalArticle

19 Scopus citations

The interface of electronic structure and dynamics for reactions in solution

Chuang, Y. Y., Cramer, C. J. & Truhlar, D. G., Jan 1 1998, In : International Journal of Quantum Chemistry. 70, 4-5, p. 863-875 13 p.

Research output: Contribution to journalArticle

10 Scopus citations