Research Output

2004

Class IV Charge Model for the Self-Consistent Charge Density-Functional Tight-Binding Method

Kalinowski, J. A., Lesyng, B., Thompson, J. D., Cramer, C. & Truhlar, D. G., Apr 1 2004, In : Journal of Physical Chemistry A. 108, 13, p. 2545-2549 5 p.

Research output: Contribution to journalArticle

47 Scopus citations

Comparing Spatio-Temporal Data Models for NHGIS Data

Schroeder, J. P. & Ruan, X., 2004.

Research output: Contribution to conferencePaper

Dioxygen activation at a single copper site: Structure, bonding, and mechanism of formation of 1:1 Cu-O2 adducts

Aboelella, N. W., Kryatov, S. V., Gherman, B. F., Brennessel, W. W., Young, V. G., Sarangi, R., Rybak-Akimova, E. V., Hodgson, K. O., Hedman, B., Solomon, E. I., Cramer, C. J. & Tolman, W. B., Dec 29 2004, In : Journal of the American Chemical Society. 126, 51, p. 16896-16911 16 p.

Research output: Contribution to journalArticle

160 Scopus citations

Effect of meta electron-donating groups on the electronic structure of substituted phenyl nitrenium ions

Winter, A. H., Falvey, D. E. & Cramer, C. J., Aug 11 2004, In : Journal of the American Chemical Society. 126, 31, p. 9661-9668 8 p.

Research output: Contribution to journalArticle

30 Scopus citations

Interactions of alkyltin salts with biological dithiols: Dealkylation and induction of a regular β-turn structure in peptides

Buck, B. A., Mascioni, A., Cramer, C. J. & Veglia, G., Nov 10 2004, In : Journal of the American Chemical Society. 126, 44, p. 14400-14410 11 p.

Research output: Contribution to journalArticle

24 Scopus citations

Isotactic polymers with alternating lactic acid and oxetane subunits from the endoentropic polymerization of a 14-membered ring

Zhang, D., Xu, J., Alcazar-Roman, L., Greenman, L., Cramer, C. J., Hillmver, M. A. & Tolman, W. B., Jul 13 2004, In : Macromolecules. 37, 14, p. 5274-5281 8 p.

Research output: Contribution to journalArticle

19 Scopus citations

Minireview: Characterization of influence of central nociceptin/orphanin FQ on consummatory behavior

Olszewski, P. K. & Levine, A. S., Jun 1 2004, In : Endocrinology. 145, 6, p. 2627-2632 6 p.

Research output: Contribution to journalShort survey

49 Scopus citations

Modeling the peroxide/superoxide continuum in 1:1 side-on adducts of O 2 with Cu

Gherman, B. F. & Cramer, C. J., Nov 15 2004, In : Inorganic Chemistry. 43, 23, p. 7281-7283 3 p.

Research output: Contribution to journalArticle

48 Scopus citations

Molecular Modeling of Environmentally Important Processes: Reduction Potentials

Lewis, A., Bumpus, J. A., Truhlar, D. G. & Cramer, C., Apr 1 2004, In : Journal of Chemical Education. 81, 4, p. 596-604 9 p.

Research output: Contribution to journalArticle

167 Scopus citations
86 Scopus citations

Predicting adsorption coefficients at air-water interfaces using universal solvation and surface area models

Kelly, C. P., Cramer, C. & Truhlar, D. G., Aug 26 2004, In : Journal of Physical Chemistry B. 108, 34, p. 12882-12897 16 p.

Research output: Contribution to journalArticle

25 Scopus citations
20 Scopus citations

Removing methyl-tert-butyl ether (MTBE) from water: The kinetics and mechanisms behind the electron beam advanced oxidation process

Mezyk, S. P., Cooper, W. J., Martin, N. H., Cramer, C., O'Shea, K. E. & Von Sonntag, C., Dec 1 2004, In : ACS, Division of Environmental Chemistry - Preprints of Extended Abstracts. 44, 2, p. 381-386 6 p.

Research output: Contribution to journalConference article

Removing methyl-tert-butyl ether (MTBE) from water: The kinetics and mechanisms behind the electron beam advanced oxidation process

Mezyk, S. P., Cooper, W. J., Cramer, C. J., Martin, N. H., O'Shea, K. E. & Von Sonntag, C., Oct 20 2004, In : ACS National Meeting Book of Abstracts. 228, 1, p. ENVR-83

Research output: Contribution to journalConference article

Structural and dynamic variations in DNA hexamers containing T-T and F-F single and tandem internal mispairs

Sherer, E. C. & Cramer, C. J., Mar 2004, In : Theoretical Chemistry Accounts. 111, 2-6, p. 311-327 17 p.

Research output: Contribution to journalArticle

3 Scopus citations
2003

A class IV charge model for boron based on hybrid density functional theory

Brom, J. M., Schmitz, B. J., Thompson, J. D., Cramer, C. & Truhlar, D. G., Aug 21 2003, In : Journal of Physical Chemistry A. 107, 33, p. 6483-6488 6 p.

Research output: Contribution to journalArticle

17 Scopus citations

Editorial note

Cramer, C. J. & Truhlar, D. G., Jun 1 2003, In : Theoretical Chemistry Accounts. 109, 5, 1 p.

Research output: Contribution to journalEditorial

Effect of G-1 on histidine tRNA microhelix conformation

Seetharaman, M., Williams, C., Cramer, C. J. & Musier-Forsyth, K., Dec 15 2003, In : Nucleic acids research. 31, 24, p. 7311-7321 11 p.

Research output: Contribution to journalArticle

9 Scopus citations

Experimental and theoretical characterization of the 3,5-didehydrobenzoate anion: A negatively charged meta-benzyne

Price, J. M., Nizzi, K. E., Campbell, J. L., Kenttämaa, H. I., Seierstad, M. & Cramer, C. J., Jan 8 2003, In : Journal of the American Chemical Society. 125, 1, p. 131-140 10 p.

Research output: Contribution to journalArticle

11 Scopus citations

Fast approximate methods for calculating nucleic acid base pair interaction energies

Sherer, E. C., York, D. M. & Cramer, C. J., Jan 15 2003, In : Journal of Computational Chemistry. 24, 1, p. 57-67 11 p.

Research output: Contribution to journalArticle

29 Scopus citations
23 Scopus citations

Overweight, obesity, and associated disease burden in the Veterans Affairs ambulatory care population

Nowicki, E. M., Billington, C. J., Levine, A. S., Hoover, H., Must, A. & Naumova, E., Mar 1 2003, In : Military medicine. 168, 3, p. 252-256 5 p.

Research output: Contribution to journalArticle

27 Scopus citations

Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYP

Thompson, J. D., Cramer, C. & Truhlar, D. G., Aug 1 2003, In : Journal of Computational Chemistry. 24, 11, p. 1291-1304 14 p.

Research output: Contribution to journalArticle

98 Scopus citations

Peptides that regulate food intake: effect of peptide histidine isoleucine on consummatory behavior in rats.

Olszewski, P. K., Wirth, M. M., Shaw, T. J., Grace, M. K. & Levine, A. S., Jun 1 2003, In : American Journal of Physiology - Regulatory Integrative and Comparative Physiology. 284, 6

Research output: Contribution to journalArticle

11 Scopus citations

Pi Bonding and Negative Hyperconjugation in Mono-, Di-, and Triaminoborane, -alane, -gallane, and -indane

Kormos, B. L. & Cramer, C., Oct 20 2003, In : Inorganic Chemistry. 42, 21, p. 6691-6700 10 p.

Research output: Contribution to journalArticle

20 Scopus citations
82 Scopus citations

Prediction of tautomeric preferences and pKa values for oxyluciferin and its constituent heterocycles

Dahlke, E. E. & Cramer, C., Jun 1 2003, In : Journal of Physical Organic Chemistry. 16, 6, p. 336-347 12 p.

Research output: Contribution to journalArticle

15 Scopus citations

Quantum chemical characterization of methane metathesis in L2MCH3 (L = H, Cl, Cp, Cp*; M = Sc, Y, Lu)

Sherer, E. C. & Cramer, C. J., Apr 14 2003, In : Organometallics. 22, 8, p. 1682-1689 8 p.

Research output: Contribution to journalArticle

48 Scopus citations

Solvation effects on alternative nucleophilic substitution reaction paths for chloride/allyl chloride and γ-methylated congeners

Kormos, B. L. & Cramer, C. J., Aug 8 2003, In : Journal of Organic Chemistry. 68, 16, p. 6375-6386 12 p.

Research output: Contribution to journalArticle

33 Scopus citations

Sugars: hedonic aspects, neuroregulation, and energy balance.

Levine, A. S., Kotz, C. M. & Gosnell, B. A., Oct 2003, In : The American journal of clinical nutrition. 78, 4

Research output: Contribution to journalReview article

121 Scopus citations

Sugars and fats: The neurobiology of preference

Levine, A. S., Kotz, C. M. & Gosnell, B. A., Mar 1 2003, In : Journal of Nutrition. 133, 3, p. 831S-834S

Research output: Contribution to journalArticle

111 Scopus citations

The National Historical Geographic Information System (NHGIS)

Lindberg, M., McMaster, R. B. & Van Riper, D. C., 2003.

Research output: Contribution to conferencePaper

Variable character of O - O and M - O bonding in side-on (η2) 1:1 metal complexes of O2

Cramer, C. J., Tolman, W. B., Theopold, K. H. & Rheingold, A. L., Apr 1 2003, In : Proceedings of the National Academy of Sciences of the United States of America. 100, 7, p. 3635-3640 6 p.

Research output: Contribution to journalArticle

230 Scopus citations
2002

Adiabatic connection method for X- + RX nucleophilic substitution reactions (X = F, Cl)

Kormos, B. L. & Cramer, C. J., Oct 1 2002, In : Journal of Physical Organic Chemistry. 15, 10, p. 712-720 9 p.

Research output: Contribution to journalArticle

30 Scopus citations

Charge model 3: A class IV charge model based on hybrid density functional theory with variable exchange

Winget, P., Thompson, J. D., Xidos, J. D., Cramer, C. & Truhlar, D. G., Nov 7 2002, In : Journal of Physical Chemistry A. 106, 44, p. 10707-10717 11 p.

Research output: Contribution to journalArticle

37 Scopus citations

Internal loop-helix coupling in the dynamics of the RNA duplex (GC*C*AGUUCGCUGGC)2

Sherer, E. C. & Cramer, C. J., May 16 2002, In : Journal of Physical Chemistry B. 106, 19, p. 5075-5085 11 p.

Research output: Contribution to journalArticle

7 Scopus citations

More reliable partial atomic charges when using diffuse basis sets

Thompson, J. D., Xidos, J. D., Sonbuchner, T. M., Cramer, C. J. & Truhlar, D. G., Sep 9 2002, In : PhysChemComm. 5, p. 117-134 18 p.

Research output: Contribution to journalArticle

50 Scopus citations
27 Scopus citations

Reductive dechlorination of 1,1,2,2-tetrachloroethane

Arnold, W. A., Winget, P. & Cramer, C. J., Aug 15 2002, In : Environmental Science and Technology. 36, 16, p. 3536-3541 6 p.

Research output: Contribution to journalArticle

62 Scopus citations

Snapshots of dioxygen activation by copper: The structure of a 1:1 Cu/O2 adduct and its use in syntheses of asymmetric bis(μ-oxo) complexes

Aboelella, N. W., Lewis, E. A., Reynolds, A. M., Brennessel, W. W., Cramer, C. J. & Tolman, W. B., Sep 11 2002, In : Journal of the American Chemical Society. 124, 36, p. 10660-10661 2 p.

Research output: Contribution to journalArticle

163 Scopus citations

Structures and aggregation states of fluoromethyllithium and chloromethyllithium carbenoids in the gas phase and in ethereal solvent

Pratt, L. M., Ramachandran, B., Xidos, J. D., Cramer, C. & Truhlar, D. G., Nov 1 2002, In : Journal of Organic Chemistry. 67, 22, p. 7607-7612 6 p.

Research output: Contribution to journalArticle

37 Scopus citations
2001

An ab initio electronic structure study of methyl adsorption and reaction on cluster models for the diamond surface

Brown, R. C., Cramer, C. J. & Roberts, J. T., Jan 1 2001, In : Diamond and Related Materials. 10, 1, p. 39-47 9 p.

Research output: Contribution to journalArticle

3 Scopus citations

Biradical and zwitterionic cyclizations of oxy-substituted enyne-allenes

Cramer, C. J., Kormos, B. L., Seierstad, M., Sherer, E. C. & Winget, P., Jun 14 2001, In : Organic Letters. 3, 12, p. 1881-1883 3 p.

Research output: Contribution to journalArticle

25 Scopus citations

Influence of hydroxyl substitution on benzyne properties. Quantum chemical characterization of the didehydrophenols

Johnson, W. T. G. & Cramer, C. J., Feb 7 2001, In : Journal of the American Chemical Society. 123, 5, p. 923-928 6 p.

Research output: Contribution to journalArticle

53 Scopus citations

Intramolecular 4 + 3 cycloadditions. Theoretical and experimental evaluation of endo/exo preferences of a cyclopentenyl cation

Cramer, C. J., Harmata, M. & Rashatasakhon, P., Aug 10 2001, In : Journal of Organic Chemistry. 66, 16, p. 5641-5644 4 p.

Research output: Contribution to journalArticle

23 Scopus citations

meta and para substitution effects on the electronic state energies and ring-expansion reactivities of phenylnitrenes

Johnson, W. T. G., Sullivan, M. B. & Cramer, C. J., Nov 15 2001, In : International Journal of Quantum Chemistry. 85, 4-5, p. 492-508 17 p.

Research output: Contribution to journalConference article

72 Scopus citations

Quantum chemical characterization of singlet and triplet didehydroindenes

Cramer, C. J. & Thompson, J., Jan 1 2001, In : Journal of Physical Chemistry A. 105, 10, p. 2091-2098 8 p.

Research output: Contribution to journalArticle

26 Scopus citations

Quantum chemical characterization of the cytosine: 2-aminopurine base pair

Sherer, E. C. & Cramer, C. J., Aug 1 2001, In : Journal of Computational Chemistry. 22, 11, p. 1167-1179 13 p.

Research output: Contribution to journalArticle

17 Scopus citations

Quantum chemical characterization of the reactions of guanine with the phenylnitrenium ion

Parks, J. M., Ford, G. P. & Cramer, C., Dec 28 2001, In : Journal of Organic Chemistry. 66, 26, p. 8997-9004 8 p.

Research output: Contribution to journalArticle

26 Scopus citations
79 Scopus citations