S. Kafafi

发表

Ab initio determination of the structure of the active site of a metalloenzyme: Metal substitution in phosphotriesterase using density functional methods

S. Kafafi, M. Krauss, 1999 .

Relationship between aryl hydrocarbon receptor binding, induction of aryl hydrocarbon hydroxylase and 7-ethoxyresorufin O-deethylase enzymes, and toxic activities of aromatic xenobiotics in animals. A new model.

S. Kafafi, H. Afeefy, H. Said, 1993, Chemical research in toxicology.

Binding of polychlorinated biphenyls to the aryl hydrocarbon receptor.

S. Kafafi, H. Afeefy, H. Said, 1993, Environmental health perspectives.

Hydrodynamic effects on the efficiency of porous flow-through electrodes

S. Kafafi, B. G. Ateya, E. Arafat, 1977 .

Rate constants for hydrogen abstraction reactions of the sulfate radical, SO4-: experimental and theoretical results for cyclic ethers

S. Kafafi, R. Huie, C. L. Clifton, 1991 .

Chemistry of Dioxymethylenes and Dioxiranes

S. Kafafi, J. Herron, R. Martinez, 1989 .

Carbon acidities of aromatic compounds. 1. Effects of in-ring aza and external electron-withdrawing groups

S. Kafafi, M. Meot-ner, 1988 .

The electronic structure and conformation of dimethylaminobenzonitrile

S. Kafafi, G. Schenter, J. P. Lafemina, 1992 .

The proton affinities of styrene, trsns-β-methylstyrene, and indene

S. Kafafi, J. F. Liebman, M. Meot-ner, 1990 .

Experimental and ab initio studies of electronic structures of the trichloromethyl radical and cation

S. Kafafi, J. W. Hudgens, Russell D. Johnson, 1990 .

Carbon Acidities of Aromatic Compounds.

S. Kafafi, M. Meot-ner, 1988 .

Ionic charge-transfer complexes. 2. Comparative ab initio and semiempirical studies on complexes of An+ (An = aniline)

M. Kertész, M. S. El-shall, S. Kafafi, 1986 .

Reactivity of polycyclic aromatic aryl radicals

S. Stein, S. Kafafi, R. Chen, 1989 .

Ionic Charge-Transfer Complexes. Part 2. Comparative ab initio and Semiempirical Studies on Cationic Complexes of Aniline

M. Kertész, M. S. El-shall, S. Kafafi, 1986 .

Spectroscopic and ab initio studies of difluoromethyl radicals and cations

S. Kafafi, J. W. Hudgens, Russell D. Johnson, 1992 .

Carbon acidities of aromatic compounds. 2. Ionic probes of aromaticity in annelated rings.

S. Kafafi, J. F. Liebman, M. Meot-ner, 1988, Journal of the American Chemical Society.

Computation of the Electronic and Spectroscopic Properties of Carbohydrates Using Novel Density Functional and Vibrational Self-Consistent Field Methods

Susan K. Gregurick, S. Kafafi, S. Gregurick, 1999 .

Electronic structure and photophysical properties of polyimides

S. Kafafi, J. P. Lafemina, 1992 .

Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics study

Nohad Gresh, Dennis R. Salahub, Jean-François Truchon, 2004, J. Comput. Chem..

Affinities for the aryl hydrocarbon receptor, potencies as aryl hydrocarbon hydroxylase inducers and relative toxicities of polychlorinated biphenyls. A congener specific approach.

S. Kafafi, I. S. Abd-Elazem, H. Afeefy, 1993, Carcinogenesis.

A new structure-activity model for Ah receptor binding. Polychlorinated dibenzo-p-dioxins and dibenzofurans.

S. Kafafi, J. Hakimi, H. Afeefy, 1992, Chemical research in toxicology.

The electronic and thermodynamic aspects of Ah receptor binding. A new structure-activity model: I. The polychlorinated dibenzo-p-dioxins.

S. Kafafi, H. Afeefy, H. Said, 1992, Carcinogenesis.

Novel Density Functional Methodology for the Computation of Accurate Electronic and Thermodynamic Properties of Molecular Systems and Improved Long-Range Behavior

S. Kafafi, 1998 .