Year-wise listing of Publications:

2002

• Canada-Vilalta, C., Brechin, E. K., Pink, M., Wernsdorfer, W., O'Brien, T. A., Davidson, E. R., Hendrickson, D. N. and Christou, G. (2002). "Effect of two bridging ligands on the magnetic coupling within two new hexanuclear iron (III) clusters." Abstracts of Papers, 223rd ACS National Meeting, Orlando, FL, United States, April 7-11, 2002: INOR-372.
• Chen, F. and Davidson, E. R. (2002). "The effect of the basis set superposition error on the geometry optimization of the p-DFB-N2 complex." Chemical Physics Letters 360(1,2): 99-103.
  
• Chen, F., Davidson, E. R. and Iwata, S. (2002). "New time-independent perturbation theory for the multireference problem." International Journal of Quantum Chemistry 86(3): 256-264.
• Chisholm, M. H., Davidson, E. R., Pink, M. and Quinlan, K. B. (2002). "Tristhiolatomolybdenum Nitrides, (RS)3Mo.ident.N Where R = iPr and tBu, Preparation, Characterization and Comparisons with Related Trialkoxymolybdenumnitrides." Inorganic Chemistry 41(13): 3437-3443.
  
• Clark, A. E. and Davidson, E. R. (2002). "Local Spin III: Wave Function Analysis along a Reaction Coordinate, H Atom Abstraction, and Addition Processes of Benzyne." Journal of Physical Chemistry A 106(29): 6890-6896.
  
• Davidson, E. R. and Clark, A. E. (2002). "Local spin II." Molecular Physics 100(3): 373-383.
• Davidson, E. R. and Clark, A. E. (2002). "Model Molecular Magnets." Journal of Physical Chemistry A 106(32): 7456-7461.
  

2001

• Canada-Vilalta, C., Huffman, J. C., Streib, W. E., Davidson, E. R. and Christou, G. (2001). "Use of the dicarboxylate ligand m-phenylenedipropionate for the synthesis of new Mn/O clusters. Synthesis, characterization and magnetic properties." Polyhedron 20(11-14): 1375-1380.
• Chen, F. and Davidson, E. R. (2001). "Electronic, Structural, and Hyperfine Interaction Investigations on Rydberg Molecules: NH4, OH3, and FH2." J. Phys. Chem. A 105(48): 10915-10921.
• Chen, F. and Davidson, E. R. (2001). "Theoretical Study of the Electronic Spectrum and ESR of the CH2OH Radical." J. Phys. Chem. A 105(18): 4558-4562.
  
• Chisholm, M. H., Davidson, E. R., Huffman, J. C. and Quinlan, K. B. (2001). "A Comparison of the Influences of Alkoxide and Thiolate Ligands on the Electronic Structure and Reactivity of Molybdenum(3+) and Tungsten(3+) Complexes. Preparation and Structures of M2(OtBu)2(StBu)4, [Mo(StBu)3((NO)]2, and W(StBu)3(NO)(py)." J. Am. Chem. Soc. 123(39): 9652-9664.
• Clark, A. E. and Davidson, E. R. (2001). "Local spin." J. Chem. Phys. 115(16): 7382-7392.
• Clark, A. E. and Davidson, E. R. (2001). "Model Studies of Hydrogen Atom Addition and Abstraction Processes Involving ortho-, meta-, and para-Benzynes." J. Am. Chem. Soc. 123(43): 10691-10698.
• Clark, A. E., Davidson, E. R. and Zaleski, J. M. (2001). "UDFT and MCSCF Descriptions of the Photochemical Bergman Cyclization of Enediynes." J. Am. Chem. Soc. 123(11): 2650-2657.
• Davidson, E. R. and Clark, A. E. (2001). "VB model studies of H-atom abstraction by ortho-, meta-, and para-benzyne." Abstracts of Papers, 222nd ACS National Meeting, Chicago, IL, United States, August 26-30, 2001: ORGN-440.
• Ji, C., Peters, D. G. and Davidson, E. R. (2001). "Electrochemical reduction of halogenated pyrimidines at mercury cathodes in acetonitrile." J. Electroanal. Chem. 500(1-2): 3-11.
• Koren, P. R., Chen, F. and Davidson, E. R. (2001). "Theoretical study of the photoelectron spectra of gaseous Cu3Cl3." Mol. Phys. 99(16): 1329-1334.
• O'Brien, T. A. and Davidson, E. R. (2001). "Investigation of the electronic structure of [Mn4O3Cl(O2CH)3(NH3)3], a model of a \"single molecule magnet\"." Abstracts of Papers, 222nd ACS National Meeting, Chicago, IL, United States, August 26-30, 2001: COMP-129.
• Staroverov, V. N. and Davidson, E. R. (2001). "The Cope rearrangement in theoretical retrospect." Theochem 573: 81-89.
• Staroverov, V. N. and Davidson, E. R. (2001). "A density functional method for degenerate spin-multiplet components." Chem. Phys. Lett. 340(1,2): 142-150.
• Staroverov, V. N. and Davidson, E. R. (2001). "Ab initio Compton maps of small molecules." Mol. Phys. 99(3): 175-186.

2000

• Caulton, K. G., Renkema, K. B., Koren, P. R., Davidson, E. R., Eisenstein, O., Gerard, H. and Huang, D. (2000). "Facile cleavage of C-F bonds by late transition metal complexes." Book of Abstracts, 219th ACS National Meeting, San Francisco, CA, March 26-30, 2000: FLUO-026.
  
• Chisholm, M. H., Davidson, E. R., Huffman, J. C. and Quinlan, K. B. (2000). "Influence of alkoxide and thiolate ligands on the structure and reactivity of Molybdenum and Tungsten complexes." Abstr. Pap. - Am. Chem. Soc. 220th: INOR-512.
• Chisholm, M. H., Macintosh, A. M., Huffman, J. C., Wu, D., Davidson, E. R., Clark, R. J. H. and Firth, S. (2000). "Dimolybdenum Bis((S,S,S)-triisopropanolaminate(3-)): A Blue Compound with an Unusual Mo-Mo Triple Bond." Inorg. Chem. 39(16): 3544-3550.
• Chisholm, M. H., Davidson, E. R., Kidwell, A. R., English, J. B. and Lichtenberger, D. L. (2000). "Theoretical and spectroscopic investigation into the nature of the bonding in (RO)3M.tplbond.N compounds, where M = Cr, Mo, W, and R = H, CH3, and CF3 (alkyl and fluoroalkyl)." Book of Abstracts, 219th ACS National Meeting, San Francisco, CA, March 26-30, 2000: INOR-455.
• Clark, A. E., Davidson, E. R. and Zaleski, J. M. (2000). "Theoretical investigation of the photochemical Bergman rearrangement." Abstr. Pap. - Am. Chem. Soc. 220th: ORGN-272.
• Coalter, J. N., III, Bollinger, J. C., Huffman, J. C., Werner-Zwanziger, U., Caulton, K. G., Davidson, E. R., Gerard, H., Clot, E. and Eisenstein, O. (2000). "Coordinated carbenes from electron-rich olefins on RuHCl(PPri3)2." New J. Chem. 24(1): 9-26.
• Davidson, E. R. (2000). "Role of \"organo\" in organo-metallic reactions." Abstr. Pap. - Am. Chem. Soc. 220th: INOR-253.
• Davidson, E. R. (2000). "Quantum chemistry in the year 3000." Book of Abstracts, 219th ACS National Meeting, San Francisco, CA, March 26-30, 2000: PHYS-144.
• Ghanty, T. K. and Davidson, E. R. (2000). "Theoretical investigation of electronic structure and ESR hyperfine parameters for the CuH+ molecule." Int. J. Quantum Chem. 77(1): 291-300.
• Ghanty, T. K., Staroverov, V. N., Koren, P. R. and Davidson, E. R. (2000). "Is the Hydrogen Bond in Water Dimer and Ice Covalent?" J. Am. Chem. Soc. 122(6): 1210-1214.
• Huang, D., Koren, P. R., Folting, K., Davidson, E. R. and Caulton, K. G. (2000). "Facile and Reversible Cleavage of C-F Bonds. Contrasting Thermodynamic Selectivity for Ru-CF2H vs F-Os:CFH." J. Am. Chem. Soc. 122(37): 8916-8931.
• Jarzecki, A. A. and Davidson, E. R. (2000). "Kinetic and potential energy of isoelectronic atomic ions from density functional theory compared with exact values." Mol. Phys. 98(16): 1089-1097.
• Kidwell, A. R., Chisholm, M. H. and Davidson, E. R. (2000). "Experimental and theoretical approaches to the reactivity of organic and inorganic nitriles ((RO)3M.tplbond.N) with the {prime}{prime}ethane-like{prime}{prime} dimers M2(OR)6, where M = Cr, Mo, W, and R = tBu, iPr, CH2tBu and C(CF3)xMe(3-x)." Abstr. Pap. - Am. Chem. Soc. 220th: INOR-190.
  
• Soler, M., Chandra, S. K., Davidson, E. R., Christou, G., Ruiz, D. and Hendrickson, D. N. (2000). "A third isolated oxidation state for the Mn12 family of single-molecule magnets." Chem. Commun. (Cambridge)(24): 2417-2418.
• Staroverov, V. N. and Davidson, E. R. (2000). "Distribution of effectively unpaired electrons." Chem. Phys. Lett. 330(1,2): 161-168.
• Staroverov, V. N. and Davidson, E. R. (2000). "Transition Regions in the Cope Rearrangement of 1,5-Hexadiene and Its Cyano Derivatives." J. Am. Chem. Soc. 122(30): 7377-7385.
• Staroverov, V. N. and Davidson, E. R. (2000). "Charge densities for singlet and triplet electron pairs." Int. J. Quantum Chem. 77(3): 651-660.
• Staroverov, V. N. and Davidson, E. R. (2000). "Electron distributions in radicals." Int. J. Quantum Chem. 77(1): 316-323.
• Staroverov, V. N. and Davidson, E. R. (2000). "Diradical Character of the Cope Rearrangement Transition State." J. Am. Chem. Soc. 122(1): 186-187.