Research Output

1998

Understanding and estimating membrane/water partition coefficients: Approaches to derive quantitative structure property relationships

Vaes, W. H. J., Ramos, E. U., Verhaar, H. J. M., Cramer, C. J. & Hermens, J. L. M., Sep 2 1998, In : Chemical research in toxicology. 11, 8, p. 847-854 8 p.

Research output: Contribution to journalArticle

72 Scopus citations

Universal quantum mechanical model for solvation free energies based on gas-phase geometries

Hawkins, G. D., Cramer, C. J. & Truhlar, D. G., Apr 23 1998, In : Journal of Physical Chemistry B. 102, 17, p. 3257-3271 15 p.

Research output: Contribution to journalArticle

163 Scopus citations

Universal reaction field model based on ab initio Hartree-Fock theory

Li, J., Hawkins, G. D., Cramer, C. J. & Truhlar, D. G., May 22 1998, In : Chemical Physics Letters. 288, 2-4, p. 293-298 6 p.

Research output: Contribution to journalArticle

104 Scopus citations

Universal Solvation Models

Hawkins, G. D., Zhu, T., Li, J., Chambers, C. C., Giesen, D. J., Liotard, D. A., Cramer, C. & Truhlar, D. G., Jan 1 1998, In : ACS Symposium Series. 712, p. 201-219 19 p.

Research output: Contribution to journalArticle

20 Scopus citations
1997

Ab Initio Characterization of [H3N·BH3]2, [H3N·AIH3]2, and [H3N·GaH3]2

Cramer, C. J. & Gladfelter, W. L., Jan 1 1997, In : Inorganic chemistry. 36, 23, p. 5358-5362 5 p.

Research output: Contribution to journalArticle

83 Scopus citations

An ab initio study of hydrogen abstraction from cluster models for the diamond surface

Brown, R. C., Cramer, C. J. & Roberts, J. T., Nov 13 1997, In : Journal of Physical Chemistry B. 101, 46, p. 9574-9580 7 p.

Research output: Contribution to journalArticle

20 Scopus citations

A reinvestigation of singlet benzyne thermochemistry predicted by CASPT2, coupled-cluster and density functional calculations

Cramer, C. J., Nash, J. J. & Squires, R. R., Oct 10 1997, In : Chemical Physics Letters. 277, 4, p. 311-320 10 p.

Research output: Contribution to journalArticle

156 Scopus citations

A sucrose-based maintenance diet increases sensitivity to appetite suppressant effects of naloxone

Rudski, J. M., Billington, C. J. & Levine, A. S., Nov 1 1997, In : Pharmacology Biochemistry and Behavior. 58, 3, p. 679-682 4 p.

Research output: Contribution to journalArticle

29 Scopus citations

Coexistence for a catalytic surface reaction model

Bramson, M. & Neuhauser, C., Aug 1997, In : Annals of Applied Probability. 7, 3, p. 565-614 50 p.

Research output: Contribution to journalArticle

8 Scopus citations
85 Scopus citations

New methods for potential functions for simulating biological molecules

Hawkins, G. D., Cramer, C. J. & Truhlar, D. G., Jan 1 1997, In : Journal de Chimie Physique et de Physico-Chimie Biologique. 94, 7-8, p. 1448-1481 34 p.

Research output: Contribution to journalArticle

9 Scopus citations

Orphanin FQ, agonist of orphan opioid receptor ORL1, stimulates feeding in rats

Pomonis, J. D., Billington, C. J. & Levine, A. S., May 12 1997, In : Neuroreport. 8, 1, p. 369-371 3 p.

Research output: Contribution to journalArticle

192 Scopus citations
81 Scopus citations

Prediction of singlet-triplet splittings for aryne biradicals from 1H hyperfine interactions in aryl radicals

Cramer, C. J. & Squires, R. R., Dec 4 1997, In : Journal of Physical Chemistry A. 101, 49, p. 9191-9194 4 p.

Research output: Contribution to journalArticle

42 Scopus citations

Reactions of Diarylnitrenium Ions with Electron Rich Alkenes: An Experimental and Theoretical Study

Moran, R. J., Cramer, C. & Falvey, D. E., Jan 1 1997, In : Journal of Organic Chemistry. 62, 9, p. 2742-2751 10 p.

Research output: Contribution to journalArticle

31 Scopus citations

Solvation model for chloroform based on class IV atomic charges

Giesen, D. J., Chambers, C. C., Cramer, C. J. & Truhlar, D. G., Mar 13 1997, In : Journal of Physical Chemistry B. 101, 11, p. 2061-2069 9 p.

Research output: Contribution to journalArticle

70 Scopus citations

What controls partitioning of the nucleic acid bases between chloroform and water?

Giesen, D. J., Chambers, C. C., Cramer, C. & Truhlar, D. G., Jun 19 1997, In : Journal of Physical Chemistry B. 101, 25, p. 5084-5088 5 p.

Research output: Contribution to journalArticle

31 Scopus citations

Within-Class Analysis of Ninth-Grade Science Students' Perceptions of the Learning Environment

Huffman, D., Lawrenz, F. P. & Minger, M., Oct 1997, In : Journal of Research in Science Teaching. 34, 8, p. 791-804 14 p.

Research output: Contribution to journalArticle

11 Scopus citations
1996

Ab initio characterization of the isomerism between the μ-η22-peroxo- and bis(μ-oxo)dicopper cores

Cramer, C. J., Smith, B. A. & Tolman, W. B., Nov 13 1996, In : Journal of the American Chemical Society. 118, 45, p. 11283-11287 5 p.

Research output: Contribution to journalArticle

88 Scopus citations

A phase transition for the distribution of matching blocks

Neuhauser, C., Jan 1 1996, In : Combinatorics Probability and Computing. 5, 2, p. 139-159 21 p.

Research output: Contribution to journalArticle

6 Scopus citations

A Universal Organic Solvation Model

Giesen, D. J., Gu, M. Z., Cramer, C. & Truhlar, D. G., Jan 1 1996, In : Journal of Organic Chemistry. 61, 25, p. 8720-8721 2 p.

Research output: Contribution to journalArticle

96 Scopus citations

Behavioral effects of naloxone on neuropeptide Y-induced feeding

Rudski, J. M., Grace, M., Kuskowski, M. A., Billington, C. J. & Levine, A. S., Aug 1996, In : Pharmacology Biochemistry and Behavior. 54, 4, p. 771-777 7 p.

Research output: Contribution to journalArticle

26 Scopus citations

Density-Functional Calculations of Radicals and Diradicals

Lim, M. H., Worthington, S. E., Dulles, F. J. & Cramer, C. J., Dec 1 1996, In : ACS Symposium Series. 629, p. 402-422 21 p.

Research output: Contribution to journalArticle

59 Scopus citations

Dynamics of a spin-exchange model

Lebowitz, J. L., Neuhauser, C. & Ravishankar, K., Nov 29 1996, In : Stochastic Processes and their Applications. 64, 2, p. 187-208 22 p.

Research output: Contribution to journalArticle

5 Scopus citations

Factors controlling regioselectivity in the reduction of polynitroaromatics in aqueous solution

Barrows, S. E., Cramer, C., Truhlar, D. G., Elovitz, M. S. & Weber, E. J., Oct 15 1996, In : Environmental Science and Technology. 30, 10, p. 3028-3038 11 p.

Research output: Contribution to journalArticle

65 Scopus citations

How do different fluorine substitution patterns affect the electronic state energies of phenylnitrene?

Smith, B. A. & Cramer, C., Jan 1 1996, In : Journal of the American Chemical Society. 118, 23, p. 5490-5491 2 p.

Research output: Contribution to journalArticle

42 Scopus citations

Hyperconjugation as it affects conformational analysis

Cramer, C., Oct 30 1996, In : Journal of Molecular Structure: THEOCHEM. 370, 2-3, p. 135-146 12 p.

Research output: Contribution to journalArticle

52 Scopus citations

Model for aqueous solvation based on class IV atomic charges and first solvation shell effects

Chambers, C. C., Hawkins, G. D., Cramer, C. J. & Truhlar, D. G., Oct 3 1996, In : Journal of physical chemistry. 100, 40, p. 16385-16398 14 p.

Research output: Contribution to journalArticle

376 Scopus citations
23 Scopus citations
24 Scopus citations
695 Scopus citations

Quantum chemical conformational analysis and X-ray structure of 4-methyl-3-thiosemicarbazide

Chambers, C. C., Archibong, E. F., Mazhari, S. M., Jabalameli, A., Zubkowski, J. D., Sullivan, R. H., Valente, E. J., Cramer, C. J. & Truhlar, D. G., Dec 11 1996, In : Journal of Molecular Structure: THEOCHEM. 388, 1-3, p. 161-167 7 p.

Research output: Contribution to journalArticle

7 Scopus citations
24 Scopus citations

Structural, spectroscopic, and theoretical characterization of bis(μ-oxo)dicopper complexes, novel intermediates in copper-mediated dioxygen activation

Mahapatra, S., Halfen, J. A., Wilkinson, E. C., Pan, G., Wang, X., Young, V. G., Cramer, C., Que, L. & Tolman, W. B., Nov 20 1996, In : Journal of the American Chemical Society. 118, 46, p. 11555-11574 20 p.

Research output: Contribution to journalArticle

257 Scopus citations

Structures of Four o-Nitrobenzonitriles

Britton, D. & Cramer, C. J., Apr 1 1996, In : Acta Crystallographica Section B: Structural Science. 52, 2, p. 344-351 8 p.

Research output: Contribution to journalArticle

6 Scopus citations

The effectiveness of teaching science with pictorial analogies

Lin, H. S., Shiau, B. R. & Lawrenz, F., Jan 1 1996, In : Research in Science Education. 26, 4, p. 495-511 17 p.

Research output: Contribution to journalArticle

14 Scopus citations

The MIDI! basis set for quantum mechanical calculations of molecular geometries and partial charges

Easton, R. E., Giesen, D. J., Welch, A., Cramer, C. J. & Truhlar, D. G., Dec 1 1996, In : Theoretical Chemistry Accounts. 93, 5, p. 281-301 21 p.

Research output: Contribution to journalArticle

273 Scopus citations
101 Scopus citations
1995

Ab initio conformational and stereopermutational analyses of phosphoranyl radicals HP(OR)3 and P(OR)4 [R = H or CH3]

Gustafson, S. M. & Cramer, C. J., Jan 1 1995, In : Journal of physical chemistry. 99, 8, p. 2267-2277 11 p.

Research output: Contribution to journalArticle

15 Scopus citations

A New Intermediate in Copper Dioxygen Chemistry: Breaking the O–O Bond To Form a {Cu2(μ-O)2}2+ Core

Mahapatra, S., Halfen, J. A., Wilkinson, E. C., Pan, G., Cramer, C., Que, L. & Tolman, W. B., Jan 1 1995, In : Journal of the American Chemical Society. 117, 34, p. 8865-8866 2 p.

Research output: Contribution to journalArticle

105 Scopus citations

A semiempirical quantum mechanical solvation model for solvation free energies in all alkane solvents

Giesen, D. J., Cramer, C. & Truhlar, D. G., Jan 1 1995, In : Journal of Physical Chemistry. 99, 18, p. 7137-7146 10 p.

Research output: Contribution to journalArticle

87 Scopus citations

Buprenorphine increases intake of freely available and operant-contingent food in satiated rats

Rudski, J. M., Thomas, D., Billington, C. J. & Levine, A. S., Feb 1995, In : Pharmacology, Biochemistry and Behavior. 50, 2, p. 271-276 6 p.

Research output: Contribution to journalArticle

20 Scopus citations

Class IV charge models: A new semiempirical approach in quantum chemistry

Storer, J. W., Giesen, D. J., Cramer, C. & Truhlar, D. G., Feb 1 1995, In : Journal of Computer-Aided Molecular Design. 9, 1, p. 87-110 24 p.

Research output: Contribution to journalArticle

277 Scopus citations
10 Scopus citations

Density functional theory: excited states and spin annihilation

Cramer, C. J., Dulles, F. J., Giesen, D. J. & Almlöf, J., Oct 27 1995, In : Chemical Physics Letters. 245, 2-3, p. 165-170 6 p.

Research output: Contribution to journalArticle

87 Scopus citations

Effects of food deprivation and metabolic fuel utilization on the photoperiodic control of food intake in Siberian hamsters

Bartness, T. J., Morley, J. E. & Levine, A. S., Jan 1995, In : Physiology and Behavior. 57, 1, p. 61-68 8 p.

Research output: Contribution to journalArticle

39 Scopus citations

Effects of neuropeptide Y, insulin, 2-deoxyglucose, and food deprivation on food-motivated behavior

Jewett, D. C., Cleary, J., Levine, A. S., Schaal, D. W. & Thompson, T., Aug 1 1995, In : Psychopharmacology. 120, 3, p. 267-271 5 p.

Research output: Contribution to journalArticle

66 Scopus citations

Electronic structures of aziridenium and cyclopropylidene. Hypovalent atoms in three-membered rings

Cramer, C. & Worthington, S. E., Jan 1 1995, In : Journal of Physical Chemistry. 99, 5, p. 1462-1465 4 p.

Research output: Contribution to journalArticle

35 Scopus citations

General Semiempirical Quantum Mechanical Solvation Model for Nonpolar Solvation Free Energies. n-Hexadecane

Giesen, D. J., Storer, J. W., Cramer, C. J. & Truhlar, D. G., Jan 1 1995, In : Journal of the American Chemical Society. 117, 3, p. 1057-1068 12 p.

Research output: Contribution to journalArticle

104 Scopus citations

Improved methods for semiempirical solvation models

Liotard, D. A., Hawkins, G. D., Lynch, G. C., Cramer, C. J. & Truhlar, D. G., Apr 1995, In : Journal of Computational Chemistry. 16, 4, p. 422-440 19 p.

Research output: Contribution to journalArticle

113 Scopus citations