To see the most recent additions, reload this frame.
| 2006 Publications |
| Microscopy and Imaging Center | "Crystallography of SiC/MgAl2O4/Al interfaces in a pre-oxidized SiC reinforced SiC/Al composite." Z.P. Luo, Acta Materialia, 54, 47 (2006). |
| Chemistry | "De Novo Design of Synthetic Di-Iron(I) Complexes as
Structural Models of the Reduced Form of Iron-Iron Hydrogenase ." J.W. Tye, ,
M.Y. Darensbourg, M.B. Hall, Inorg. Chem., 45, 2552 (2006). |
| Chemistry | "Strong Electronic Interaction between Two
Dimolybdenum Units Linked by a Tetraazatetracene." F.A. Cotton, Z. Li, C.Y.
Liu, C.A. Murillo, and D. Villagran, Inorg. Chem., 45, 767 (2006). |
| Chemistry | "Density functional study of the catalytic cycle of nickel-iron [NiFe] hydrogenases and the involvement of high-spin nickel(II)." A. Pardo, A.L. DeLacey, V.M. Fernandez, H.J. Fan, Y.B. Fan, and M.B. Hall, J. of Biol. Inorg. Chem., 11, 286 (2006). |
| Chemistry | "Do B3LYP and CCSD(T) predict different hydrosilylation mechanisms? Influences of theoretical methods and basis sets on relative energies in ruthenium-silylene-catalyzed ethylene hydrosilylation." C. Beddie and M.B. Hall, J. Phys. Chem., 110, 1416 (2006). |
| Chemistry | "Magnetic coupling in dinuclear Gd complexes." L.E. Royand T. Hughbanks, J. Am. Chem. Soc., 128, 568 (2006). |
| Chemistry | "Facilitating access to the most easily ionized molecule: an improved synthesis of the key intermediate, W-2(hpp)(4)Cl-2, and related compounds." F.A. Cotton, J.P. Donahue, N.E. Gruhn, D.L. Lichtenberger, C.A. Murillo, D.J. Timmons, L.O. VanDorn, D. Villagran, and X.P. Wang, Inorg. Chem., 45, 201 (2006). |
| Chemical Engineering | "Perfluorobutane Sulfonic Acid Hydration and Interactions with O2 Adsorbed on Pt3 ." L. Yan, P.B. Balbuena, and J.M. Seminario, 110, 4574 (2006). |
| Chemical Engineering | "Performance of Multiplicity-Based Energy Correctors for Molecules Containing Second-Row Elements." L.A. Agapito, M.G. Maffei, P.F. Salazar, and J.M. Seminario, J. Phys. Chem. A., 110, 4260 (2006). |
| Chemical Engineering | "Predicting the Impact Sensitivities of Polynitro Compounds Using Quantum Chemical Descriptors." N.R. Badders, C. Wei, A.A. Aldeeb, W.J. Rogers, and M.S. Mannan, J. of Energetic Materials, 24, 17 (2006). |
| Chemical Engineering | "Does the decomposition of peroxydicarbonates and diacyl peroxides proceed in a stepwise or concerted pathway?" Z.H. Gu, Y.X. Wang, and P.B. Balbuena, J. Phys. Chem. A, 110, 2448 (2006). |
| 2005 Publications |
| Chemistry | "Coordination of Nitroxide and Nitronyl-nitroxide Organic Radicals to Trimeric Perfluoro-o-phenylene Mercury." M.R. Haneline and F.P. Gabbai, J. Inorg. Chem., 44, 6248 (2005). |
| Chemistry | "Unsupported intermolecular argentophilic interaction in the dimer of trinuclear silver(I) 3,5-diphenylpyrazolates." A.A. Mohamed, L.M. Perez, and J.P. Fackler, Inorg. Chim. Acta, 358, 1657 (2005). |
| Chemistry | "Studies toward a Marine Toxin Immunogen: Enantioselective Synthesis of the Spirocyclic Imine of (-)-Gymnodimine." K. Kong, Z. Moussa, and D. Romo, Org. Lett., 7, 5127 (2005). |
| Microscopy and Imaging Center | "Electron microscopic evidence of charge-ordered bi-stripe structures in the bilayered colossal magnetoresistive manganite La2−2xSr1+2xMn2O7." X.P. Luo, D.J. Miller, and J.F. Mitchell, Phys. Rev., 71, 014418 (2005). |
| Atmospheric Sciences and Chemistry | "The OH-Initiated Oxidation of 1,3-Butadiene in the Presence of O2 and NO: A Photolytic Route To Study Isomeric Selective Reactivity." E.E. Greenwald, J. Park, K.C. Anderson, H. Kim, B.J.E. Reich, S.A. Miller, R. Zhang, and S.W. North, J. Phys. Chem. A., 109, 7915 (2005). |
| Chemistry | "A Two Transition State Model for Radical-Molecule Reactions: A Case Study of the Addition of OH to C2H4." E.E. Greenwald, S.W. North, Y. Georgievskii, and S.J. klippenstein, J. Phys. Chem. A., 109, 6031 (2005). |
| Electrical Engineering and Chemical Engineering | "Electronic Structure and Electron Transport Characteristics of a Cobalt Complex." L. Yan and J.M. Seminario, J. Phys. Chem. A., 109, 6628 (2005). |
| 2004 Publications |
| Chemistry | "Reaction of the 1,8-bis(diphenylmethylium)naphthalenediyl dication with fluoride: Formation of a cation containing a C-F -> C bridge" H.D. Wang, C.E. Webster, L.M. Perez, M.B. Hall and F.P. Gabbai, J. Am. Chem. Soc., 126, 8189 (2004). |
| Chemistry | "Reaction Products of W(CO)6 with Formamidines; Electronic Structure of a W2(mu-CO)2 Core with Unsymmetric Bridging Carbonyls." F.A. Cotton, J.P. Donahue, M.B. Hall, C.A. Murillo, and D. Villagran, Inorg. Chem., 43, 6954 (2004).
|
| Chemistry | "Strong Electronic Coupling between Dimolybdenum Units Linked by the N,N'-Dimethyloxamidate Anion in a Molecule Having a Heteronaphthalene-like Structure." F.A. Cotton, C.Y. Liu, C.A. Murillo, D. Villagran, and X. Wang, J. Am. Chem. Soc. ASAP (2004). |
| Chemistry | "Gas-Phase Conformations of Proteolytically Derived Protein Fragments: Influence of Solvent on Peptide Conformation." B.T. Ruotolo and D.H. Russell, 108, 15321 (2004). |
| Chemistry and Biochemistry and Biophysics | "Evidence for a Proton Transfer Network and a Required Persulfide-Bond-Forming Cysteine Residue in Ni-Containing Carbon Monoxide Dehydrogenases." E.J. Kim, J. Feng, M.R. Bramlett, and P.A. Lindahl, 43, 5728 (2004). |
| Chemistry | "A DFT Study of the Interstitial Chemical Shifts in Main Group Element Centered Hexazirconium Halide Clusters." J. Shen and T. Hughbanks, 108, 350 (2004). |
| Chemistry | "113Cd NMR Determination of the Binding Parameters of Alicyclic Epoxides to [Hydrotris(3-phenylpyrazol-1-yl)borate]Cd(II) Acetate." D.J. Darensbourg, D.R. Billodeaux, and L.M. Perez, 23, 5286 (2004). |
| Chemistry | "Isotope Effects and the Nature of Stereo- and Regioselectivity in Hydroaminations of Vinylarenes Catalyzed by Palladium(II)-Diphosphine Complexes." L.K. Vo and D.A. Singleton, 6, 2469 (2004). |
| Chemistry | " Theoretical Investigation of Ruthenium-Catalyzed Alkene Hydrosilation: Evidence To Support an Exciting New Mechanistic Proposal." C. Beddie and M.B. Hall, 126, 13564 (2004). |
| Chemistry and Medical Pharmacology and Toxicology | "Cytotoxicity, Hemolysis, and Acute in Vivo Toxicity of Dendrimers Based on Melamine, Candidate Vehicles for Drug Delivery." H.T. Chen, M.F. Neerman, A.R. Parrish, and E.E. Simanek, 126, 10044 (2004). |
| Chemistry | "Quantum mechanical models of the resting state of the vanadium-dependent haloperoxidase." G. Zampella, J.Y. Kravitz, C.E. Webster, P. Fantucci, M.B. Hall, H.A. Carlson, V.L. Pecoraro, and L. DeGioia, 43, 4127 (2004). |
| Chemical Engineering | "Integrating molecular modeling and process safety research." S.R. Saraf, W.J. Rogers, D.M. Ford, and M.S. Mannan, 222, 205 (2004). |
| Chemistry | "A Two-Dimensional Potential Energy Surface and Associated Quantum States for the Ring-Puckering Vibrations of Two Equivalent Rings: A Study of Bicyclo[3.3.0]oct-1,5-ene." D. Autrey, N. Meinander, and J. Laane, 108, 409 (2004). |
| Chemistry | "Vibrational Spectra, Ab Initio Calculations, and Conformations of Bicyclo[3.3.0]oct-1,5-ene." D. Autrey, K. Haller, J. Laane, C. Mlynek, and H. Hopf, 108, 403 (2004). |
| Chemistry | "A Distance Ruler for RNA Using EPR and Site-Directed Spin Labeling." N.K. Kim, A. Murali, and V.J. Derose, 11, 939 (2004). |
| Atmospheric Sciences | "Proton transfer reaction rate constants between hydronium ion (H3O+) and volatile organic compounds." J. Zhao and R. Zhang, 38, 2177 (2004). |
| Chemistry | "Structures and Energetics of Models for the Active Site of Acetyl-Coenzyme A Synthase: Role of Distal and Proximal Metals in Catalysis." C.E. Webster, M.Y. Darensbourg, P.A. Lindahl, and M.B. Hall, 126, 3410 (2004). |
| Chemistry | "Experimental and computational studies of charge-transfer and reduction products of 1,4,5,8,9,11-hexaazatriphenylene-hexacarbonitrile: HAT-(CN)(6)." P.S. Szalay, J.R. Galan-Mascaros, B.L. Schottel, J. Bacsa,L.M. Perez, A.S. Ichimura, A. Chouai and K.R. Dunbar, J. Cluster Sci., 15, 503 (2004). |
| Chemistry | "Evidence for a Proton Transfer Network and a Required Persulfide-Bond-Forming Cysteine Residue in Ni-Containing Carbon Monoxide Dehydrogenases."
E.J. Kim, J. Feng, M.R. Bramlett, and P.A. Lindahl, Biochemistry, 43, 5728 (2004). |
| Chemistry | "Electronic Effects Steer the Mechanism of Asymmetric Hydrogenations of Unfunctionalized Aryl-Substituted Alkenes." Y. Fan, X. Cui, K. Burgess and M.B. Hall, J. Am. Chem. Soc., 126, 16688 (2004). |
| Chemistry | "Reduction of Drug Toxicity Using Dendrimers Based on Melamine." M.F. Neerman, H.T. Chen, A.R. Parrish, and E.E. Simanek, Molecular Pharmaceutics, 1, 390 (2004). |
| Chemistry | "Perforation of the Tunnel Wall in Carbamoyl Phosphate Synthetase Derails the Passage of Ammonia between Sequential Active Sites." J. Kim and F.M. Raushel, Biochemistry, 43, 5334 (2004). |
| Biochemistry & Biophysics and Chemistry | "Mechanism for the Hydrolysis of Organophosphates by the Bacterial Phosphotriesterase." S.D. Aubert, Y. Li, and F.M. Raushel, Biochemistry, 43, 5707 (2004). |
| Chemistry | "Nickel-Manganese Sulfido Carbonyl Cluster Complexes. Synthesis, Structure, and Properties of the Unusual Paramagnetic Complexes Cp2Ni2Mn(CO)3(mu3-E)2, E = S, Se." R.D. Adams, S. Miao, M.D. Smith, H. Farach, C.E. Webster, J.Manson, and M.B. Hall, Inorg. Chem., 43, 2515 (2004). |
| Chemistry | "Chiral Organometallic Triangles with Rh-Rh Bonds. 1. Compounds Prepared from Racemic cis-Rh2(C6H4PPh2)2(OAc)2." F.A. Cotton, C.A. Murillo, X. Wang, and R. Yu, Inorg. Chem., 43, 8394 (2004). |
| Chemistry | "Investigation of the Atmospheric Oxidation Pathways of Bromoform and Dibromomethane: Initiation via UV Photolysis and Hydrogen Abstraction." W.S. McGivern, H. Kim, J.S. Francisco, and S.W. North, J. Phys. Chem., 108, 7247 (2004). |
| Chemistry | "Cyclohexene Oxide/CO2 Copolymerization Catalyzed by Chromium(III) Salen Complexes and N-Methylimidazole: Effects of Varying Salen Ligand Substituents and Relative Cocatalyst Loading." D.J. Darensbourg, R.M. Mackiewicz, J.L. Rodgers, C.C. Fang, D.R. Billodeaux, and J.H. Reibenspies, Inorg. Chem., 43, 6024 (2004). |
| Chemistry | "High-Energy Intermediate or Stable Transition State Analogue: Theoretical Perspective of the Active Site and Mechanism of Beta-Phosphoglucomutase." C.E. Webster, J. Am. Chem. Soc., 126, 6840 (2004). |
| Physics | "Tubulin dipole moment, dielectric constant and quantum behavior: computer simulations, experimental results and suggestions." A. Mershin, A. A. Kolomenski, H. A. Schuessler and D. V. Nanopoulos, Biosystems, 77, 73 (2004). |
| 2003 Publications |
| Chemical Engineering and Chemistry | "Theoretical Thermochemistry: Ab Initio Heat of Formation for Hydroxylamine" S.R. Saraf, W.J. Rogers, M.S. Mannan, M.B. Hall, and
L.M. Thomson, J. Phys. Chem. A, 107, 1077 (2003). |
| Chemistry | "Theoretical Calculation of ClONO2 and BrONO2 Bond Dissociation Energies" P. Zou, A. Derecskei-Kovacs, and S.W. North, J. Phys. Chem. A., 107, 888 (2003). |
| Chemical Engineering | "Application of transition state theory for thermal stability prediction" S.R. Saraf, W.J. Rogers, and M. Sam MannanI & EC Res., 42, 1341, (2003). |
| Chemical Engineering | "Prediction of reactive hazards based on molecular structure" S.R. Saraf, W.J. Rogers, and M. Sam Mannan, J. Hazardous Materials, A98, 15 (2003). |
| Chemistry | "Evaluation of Multivalent Dendrimers Based on Melamine: Kinetics of Thiol-Disulfide Exchange Depends on the Structure of the Dendrimer" W. Zhang, S.E. Tichy, L.M. Perez, G.C. Maria, P.A. Lindahl, E.E. Simanek J. Am. Chem. Soc. 125, 5086 (2003). |
| Chemistry | "Experimental and Computational Evidence for a Boron-Assisted, sigma-Bond Metathesis
Pathway for Alkane Borylation." C.E. Webster, Y. Fan, D. Kunz, and J.F. Hartwig, J. Am. Chem. Soc., 125, 858 (2003). |
| Chemistry | "2-Thia-1,3,5-triaza-7-phosphaadamantane 2,2-Dioxide (PASO2). Comparative Structural and Reactivity Investigation
with the Water-Soluble Phosphine Ligand 1,3,5-triaza-7-phosphaadamantane (PTA)" D.J. Darensbourg, J.C. Yarbrough, and S.J. Lewis, Organometallics, ASAP |
| Chemistry | "The organometallic active site of
[Fe]hydrogenase: Models and entatic
states" M.Y. Darensbourg, E.J. Lyon, X. Zhao,
and I.P. Georgakaki, Proc. Natl. Acad. Sci. USA, 100, 3683 (2003). |
| Chemistry | "Mechanism of ene reactions of singlet oxygen. A two-step no-intermediate mechanism" D.A. Singleton, C. Hang, M.J. Szymanski, M.P. Meyer, A.G. Leach, K.T. Kuwata, J.S. Chen, A. Greer, C.S. Foote, and K.N. Houk, J. Amer. Chem. Soc. 125, 1319 (2003). |
| Atmospheric Sciences and Chemistry | "Oxidation mechanism of delta-hydroxyisoprene alkoxy radicals: hydrogen abstraction versus 1,5 H-shift" J. Zhao, R. Zhang, and S.W. North, Chem. Phys. Lett., 369, 204 (2003). |
| Atmospheric Sciences | "C-C bond fission pathways of chloroalkenyl alkoxy radicals" D. Zhang and R. Zhang, J. Chem. Phys., 118, 1794 (2003). |
| Chemistry | "Polyunsaturated Dicarboxylate Tethers Connecting Dimolybdenum Redox and
Chromophoric Centers: Syntheses, Structures, and Electrochemistry" F.A. Cotton, J.P. Donahue, and C.A. Murillo, 125, 5436 (2003). |
| Chemistry | "Polyunsaturated Dicarboxylate Tethers Connecting Dimolybdenum Redox and
Chromophoric Centers: Absorption Spectra and Electronic Structures" F.A. Cotton, J.P. Donahue, C.A. Murillo, and L.M. Perez, 125, 5486 (2003). |
| Biochemistry and Biophysics and Chemistry | "Novel Binding Interactions of the DNA Fragment d(pGpG) Cross-Linked by the Antitumor Active Compound Tetrakis(mu-carboxylato)dirhodium(II,II)." H.T. Chifotides, K.M. Koshlap, L.M. Perez, and K.R. Dunbar, J. Am. Chem. Soc., 125, 10715 (2003). |
| Biochemistry and Biophysics and Chemistry | "Unprecedented Head-to-Head Conformers of d(GpG) Bound to the Antitumor
Active Compound Tetrakis (mu-carboxylato)dirhodium(II,II)" H.T. Chifotides, K.M. Koshlap, L.M. Perez, and K.R. Dunbar, J. Am. Chem. Soc., 125, 10703 (2003). |
| Chemistry | "Fundamental properties of small molecule models of Fe-only hydrogenase: computations relative to the definition of an entatic
state in the active site." I.P. Georgakaki, L.M. (Thomson) Perez, E.J. Lyon, M.B. Hall, M.Y. Darensbourg, Coordin. Chem. Rev., 238, 255 (2003). |
| Chemistry | "Cyclic Polyamidato Dianions as Bridges between
Mo24+ Units: Synthesis, Crystal
Structures, Electrochemistry, Absorption Spectra, and Electronic Structures." F.A. Cotton, J.P. Donahue, C.A. Murillo, L.M. Perez, and R. Yu, J. Am. Chem. Soc., 125, 8900 (2003). |
| Chemistry | "The role of triplet states in the long wavelength absorption region of bromine nitrate" P.A. Peterson, Y.M. Li, J.S. Francisco, P. Zou, C.E. Webster, L.M. Perez, M.B. Hall, and S.W. North, J. Chem. Phys., 119, 7864 (2003). |
| Chemistry | "Modifying Electronic Communication in Dimolybdenum Units by Linkage Isomers of Bridged Oxamidate Dianions" F.A. Cotton, C.Y. Lui, C.A. Murillo, D. Villagran, and X. Wang, J. Am. Chem. Soc., 125, 13575 (2003). |
| Chemistry | "Thiol-Disulfide Exchange Yields Multivalent Dendrimers of Melamine" A.P. Umali and E.E. Simanek, Org. Lett., 5, 1245 (2003). |
| Atmospheric Sciences | "Oxidation Mechanism of Aromatic Peroxy and Bicyclic Radicals from OH-Toluene Reactions" I. Suh, R. Zhang, L.T. Molina, and M.J. Molina, J. Am. Chem. Soc., 125, 12655 (2003). |
| Chemistry | "Exo-Selective Diels-Alder Reactions of Vinylazepines. Origin of Divergent Stereoselectivity in Diels-Alder Reactions of Vinylazepines, Vinylpiperideines, and Vinylcycloalkenes" B. Boren, J.S. Hirschi, J.H. Reibenspies, M.D. Tallant, D.A. Singleton, and G.A. Sulikowski, J. Org. Chem., 68, 8991 (2003). |
| Atmospheric Sciences and Chemistry | "Theoretical Study of the Alkoxy Radicals Derived from Isoprene: Pressure- and Temperature-Dependent Decomposition Rates" J. Park, J.C. Stephens, R. Zhang, and S.W. North, J. Phys. Chem. A, 107, 6408 (2003). |
| Chemistry | "d-Electron mediated 4 f7–4 f7 exchange in Gd-rich compounds; spin density functional study of Gd2Cl3", L. Roy and T. Hughbanks, 176, 294 (2003). |
| Chemistry | "Triazine dendrimers for drug delivery: Evaluation of solubilization properties, activity in cell culture, and in vivo toxicity of a candidate vehicle", W. Zhang, J. Jiang, C.H. Qin, L.M. Perez, A.R. Parrish, S.H. Safe, E.E. Simanek, Supramolecular chemistry, 15, 607 (2003). |
| Chemistry | "Isotope Effects and the Mechanism of Atom Transfer
Radical Polymerization." D.A. Singleton, D.T. Nowlan III, N. Jahed, and K.
Matyjaszewski, 36, 8609 (2003). |
| 2002 Publications |
| Chemistry | "Observation of Conserved Solution-Phase Secondary Structure in Gas-Phase Tryptic Peptides" B.T. Ruotolo, G.F. Verbeck, L.M. Thomson, K.J. Gillig, and D.H. Russell, J. Am. Chem. Soc., 124, 4214 (2002). |
| Chemistry | "Mechanism and Origin of Stereoselectivity in Lewis Acid-Catalyzed [2 + 2] Cycloadditions of Ketenes with Aldehydes" D. A. Singleton, Y. Wang, H. W. Yang, and D. Romo, Angew. Chem. Internat. Ed., 41, 1572 (2002). |
| Chemistry | "Homologous Series of Redox-Active, Dinuclear Cations [M2(O2CCH3)2(pynp)2]2+ (M = Mo, Ru, Rh) with the Bridging Ligand 2-(2-Pyridyl)-1,8-naphthyridine (pynp)." C.S. Campos-Fernandez, L.M. Thomson, J.R. Galan-Mascaros, X. Ouyang, and K.R. Dunbar, Inorg. Chem., 41, 1523 (2002) |
| Atmospheric Sciences | "Mechanism of OH Formation from Ozonolysis of Isoprene: A Quantum-Chemical Study." D. Zhang and R. Zhang, J. Am. Chem. Soc., 124, 2692 (2002). |
| Chemistry | "Unique Reactivity of a Tetradentate N2S2 Complex of Nickel: Intermediates in the Production of Sulfur Oxygenates." V.E. Kaasjager, E. Bouwman, S. Gorter, J. Reedijk, C.A. Grapperhaus, J.H. Reibenspies, J.J. Smee, M.Y. Darensbourg, A. Derecskei-Kovacs, and L.M. Thomson, Inorg. Chem., 41, 1837 (2002) |
| Chemistry | "Synthesis and Catalytic Properties of Imidazole-Functionalized Poly(propylene imine) Dendrimers." L.A. Baker, L. Sun, and R.M. Crooks, Bull. Korean Chem. Soc., 23, 1 (2002). |
| Chemistry | "Rearrangement of Host Layers upon the Insertion of Organic Cations: Synthesis and Structure of (CH3NH3)MnTe2." J. Kim, S. Byeon, and T. Hughbanks, Chem. Mater., 14, 9 (2002). |
| Chemistry | "Atomization Energies and Enthalpies of Formation of the SnBin (n=1-3) Gaseous Molecules by Knudsen Cell Mass Spectrometry." G. Meloni and K.A. Gingerich, 116, 6957 (2002). |
| Atmospheric Sciences | "Rate constants and isomeric branching of the Cl-isoprene reaction." Lei, W., D. Zhang, R. Zhang, L. T. Molina, and M. J. Molina, Chem. Phys. Lett., 357, 45 (2002). |
| Chemistry | "Mechanism and Origin of Stereoselectivity in Lewis
Acid-Catalyzed [2 + 2] Cycloadditions of Ketenes with
Aldehydes." D.A. Singleton, Y. Wang, H.W. Yang, and D.
Romo, Angew. Chem. Internat. Ed., 41, 1572 (2002). |
| Biochemistry & Biophysics | "Synthesis, structure, and activity of diclofenac analogues as
transthyretin amyloid fibril formation inhibitors." V.B. Oza, C. Smith, P. Raman, E.K. Koepf, H.A. Lashuel, H.M. Petrassi, K.P. Chiang, E.T. Powers, J. Sachettinni, and J.W. Kelley, J. Med. Chem., 45, 321 (2002). |
| Atmospheric Sciences and Chemistry | "Hydroxy Peroxy Nitrites and Nitrates from OH Initiated Reactions of Isoprene." D. Zhang, R. Zhang, J. Park, and S.W. North, J. Am. Chem. Soc., 124, 9600 (2002). |
| Atmospheric Sciences | "Theoretical Study of Chloroalkenylperoxy Radicals." W. Lei, R. Zhang, L.T. Molina, and M.J. Molina, J. Phys. Chem. A, 106, 6415 (2002). |
| Chemistry | "Investigation of the Atmospheric Oxidation Pathways of Bromoform: Initiation via OH/Cl Reactions." W.S. McGivern, J.S. Francisco, and S.W. North, J. Phys. Chem. A, 106, 6395 (2002). |
| Chemistry | "Distinguishing between Phosphorylated and Nonphosphorylated Peptides with Ion Mobility-Mass Spectrometry." B.T. Ruotolo, G.F. Verbeck IV, L.M. Thomson, A.S. Woods, K.J. Gillig, and D.H. Russell J. Proteome Res., 1, 303 (2002). |
| Chemistry | "A Study of Structural and Bonding Variations in the Homologous Series
[Mo2(CN)6(dppm)2]n- (n = 2, 1, 0)" J.K. Bera, P.S. Szalay, and K.R. Dunbar, Inorg. Chem., 41, 3429 (2002). |
| Chemistry | "New Templates for Syntheses of Ring-Fused, C10 Beta-Turn Peptidomimetics Leading to the First Reported Small-Molecule Mimic of Neurotrophin-3" M. Pattarawarapan, M.C. Zaccaro, U.H. Saragovi, and K. Burgess, J. Med. Chem., 45, 4387 (2002). |
| 2001 Publications |
| Chemistry | "Orthogonal, Convergent Syntheses of Dendrimers Based on Melamine with One or Two Unique Surface Sites for Manipulation" W. Zhang, D.T. Nowlan III, L.M. Thomson, W.M. Lackowski, and E.E. Simanek, J. Am. Chem. Soc., 123, 8914 (2001). |
| Atmospheric Sciences and Chemistry | "Theoretical Study of OH-O2-Isoprene Peroxy Radicals" W. Lei, R. Zhang, W.S. McGivern, A. Derecskei-Kovacs, and S.W. North, J. Phys. Chem. A., 105, 471 (2001). |
| Chemistry | " Structure and Thermodynamic Stability of the OsC and OsC2 Molecules by Theoretical Calculations and by Knudsen Cell Mass Spectrometry" G. Meloni, L.M. Thomson, and K.A. Gingerich, J. Chem. Phys., 115, 4496 (2001). |
| Chemistry | "Coordination Sphere Flexibility of Active-Site Models for Fe-Only Hydrogenase: Studies in Intra- and Intermolecular Diatomic Ligand Exchange" E.J. Lyon, I.P. Georgakaki, J.H. Reibenspies, and M.Y. Darensbourg, J. Am. Chem. Soc., 123, 3268 (2001). |
| Chemistry | "Determination of Copper Binding Sites in Peptides Containing Basic Residues: A Combined Experimental and Theoretical Study" B.K. Bluhm, S.J. Shields, C.A. Bayse, M.B. Hall, and D.H. Russell, Int. J. Mass Spectrom., 204, 31 (2001). |
| Chemistry | "Excited-State Interactions for [Au(CN)2-]n and [Ag(CN)2-]n Oligomers in Solution. Formation of Luminescent Fold-Gold Bonded Excimers and Exciplexes" M.A. Rawashdeh-Omary, M.A. Omary, H.H. Patterson, and J.P. Fackler, Jr., J. Am. Chem. Soc., 123, 11237 (2001). |
| Chemistry | "Tyrosine Raman Signatures of the Filamentous Virus Ff Are Diagnostic of Non-Hydrogen-Bonded Phenoxyls: Demonstration by Raman and Infrared Spectroscopy of p-Cresol Vapor" Z. Arp, D. Autrey, J. Laane, S.A. Overman, and G.J. Thomas, Jr., Biochemistry, 40, 2522 (2001). |
| Chemistry | "Size-Selective Hydrogenation of Olefins by Dendrimer-Encapsulated Palladium Nanoparticles." Y. Niu, L.K. Yeung, and R.M. Crooks, J. Am. Chem. Soc., 123, 6840 (2001) |
| Chemistry | "Electronic Structure Studies of Six-Atom Gold Clusters." M.A. Omary, M.A. Rawashdeh-Omary, C.C. Chusuei, J.P. Fackler, Jr., and P. Bagus, J. Chem. Phys., 114, 10695 (2001). |
| Chemistry | "Thermodynamic Investigation of the Si7 and Si8 clusters by Knudsen Cell Mass Spectrometry." G. Meloni and K.A. Gingerich, J. Chem. Phys., 115, 5470 (2001). |
| Chemistry | "An Experimental and Theoretical Investigation of the Carbon Dioxide Insertion Process into the Tungsten-Nitrogen Bond of an Anionic W(0) Complex." D.J. Darensbourg, B.J. Frost, and D.L. Larkins, Inorg. Chem., 40, 1993 (2001). |
| Atmospheric Sciences | "Theoretical Study of Hydroxyisoprene Alkoxy Radicals an Their Decomposition Pathways." W. Lei and R. Zhang, J. Phys. Chem. A, 105, 3808 (2001). |
| Atmospheric Sciences | "Experimental and Theoretical Studies of Isoprene Reaction with NO3." I. Suh, W. Lei, and R. Zhang, J. Phys. Chem. A, 105, 6471 (2001). |
| Chemistry | "A Theoretical Study of the Primary Oxo Transfer Reaction of a Dioxo Molybdenum(VI) Compound with Imine Thiolate Chelator Ligands: A Molybdenum Oxotransferase Analogue," L. M. Thomson, and M. B. Hall, J. Am. Chem. Soc., 123, 3995 (2001). |
| Chemistry | "Spectroscopic Determination of the Ring-Twisting Potential Energy Function of 1,3-Cyclohexadiene and Comparison with Ab Initio Calculations." D. Autrey, J. Choo, and J. Laane, J. Phys. Chem. A, 105, 10230 (2001). |
| Chemistry | "Facile Macrocyclizations to beta-Turn Mimics with Diverse Structural, Physical, and Conformational Properties." C. Park and K. Burgess, J. Comb. Chem., 3, 257 (2001). |
| 2000 Publications |
| Atmospheric Sciences and Chemistry | "Ab initio Study of OH Addition Reaction to Isoprene," W. Lei, A. Derecskei-Kovacs, and R. Zhang, J. Chem. Phys., 113, 5354 (2000). |
| Chemistry | "Photophysical Properties of Pyrene-Functionalized Poly(propylene imine) Dendrimers," L. A. Baker, and R. M. Crooks, Macromolecules, 33, 9034 (2000). |
| Atmospheric Sciences | "Chlorine Atom Addition Reaction to Isoprene: A Theoretical Study," W. Lei and R. Zhang, J. Chem. Phys., 113, 153 (2000). |
| Chemistry | "Azacrown Ether Pillared Layered Zirconium Phosphonates and the Crystal Structure of N,N’-Bis(phosphonomethyl)-1,10-diaza-18-crown-6," A. Clearfield, D. M. Poojary, B. Zhang, B. Zhao, and A. Derecskei-Kovacs, Chem. Mater., 12, 2745 (2000). |
| Chemistry | "Crystal Structures of Heptakis(2,6-di-O-tert-butyldimethylsilyl)-cyclomaltoheptaose, heptakis(2-methyl-3,6-di-O-tert-butyldimethylsilyl)-cyclomaltoheptaose, and Heptakis(2-O-methyl)-cyclomaltoheptaose," J. H. Reibenspies, D. K. Maynard, A. Derecskei-Kovacs, and G. Vigh, Carbohyd. Res., 328, 217 (2000). |
| Atmospheric Sciences and Chemistry | "Theoretical Study of Isomeric Branching in the Isoprene-OH Reaction: Implications to Final Product Yields in Isoprene Oxidation," W. F. Lei, R. Y. Zhang, W. S. McGivern, A. Derecskei-Kovacs, and S. W. North, Chem. Phys. Lett., 326, 109 (2000). |
| Chemistry | "Theoretical Study of the Thermal Decomposition of N,N’-Dialkoxyhydrazines: A Comparison of HF, MP2, and DFT," L. M. Thomson and M. B. Hall, J. Phys. Chem. A, 104, 6247 (2000). |
| Chemistry | "Correlation of Electrochemistry, Nucleophilicity and Density Functional Calculations of the Cis-dithiolate (bme*-daco)Ni," J. Bellefeuille, C. A. Grapperhaus, A. Derecskei-Kovacs, J. H. Reibenspies, and M. Y. Darensbourg, Inorg. Chem. Acta., 300, 73 (2000). |
| Chemistry | "An Intramolecular Boron-Boron One-Electron F-Bond," J. Hoefelmeyer and F. Gabbaï, J. Am. Chem. Soc., 122, 9054 (2000). |
| Chemistry | "4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) Dyes Modified for Extended Conjugation and Restricted Bond Rotations," J. Chen, A. Burghart, A. Derecskei-Kovacs, and K. Burgess, J. Org. Chem., 65, 2900 (2000). |
| Biochemistry Biophysics and Chemistry | "On the Catalytic Mechanism of Cryptophan Hydroxylase," G. R. Moran, A. Derecskei-Kovacs, P. J. Hillas, and P. F. Fitzpatrick, J. Am. Chem. Soc., 122, 4535 (2000). |
| Chemistry | "The Unimolecular Dissociation of 2-butenenitrile: Measurements of the CN Elimination Channel Using FM Doppler Spectroscopy," R. J. Li, A. Derecskei-Kovacs, and S. W. North, Chem. Phys., 254, 309 (2000). |
| Chemistry | "Computationally Efficient Methodology to Calculate C-H and C-X (X = F, Cl, and Br) Bond Dissociation Energies in Haloalkanes," W. S. McGivern, A. Derecskei-Kovacs, S. W. North, and J. S. Francisco, J. Phys. Chem. A, 104, 436 (2000). |
| Chemistry | "Primary and secondary processes in the photodissociation of CHBr3." W.S. McGivern, O. Sorkhabi, A.G. Suits, A. Derecskei-Kovacs, and S.W. North, J. Phys. Chem. A, 45, 10085, (2000). |
| Chemistry | "Supramolecular Chain Assemblies Formed by Interaction of a pi Molecular Acid Complex of Mercury with pi-Base Trinuclear Gold Complexes." A. Burini, J.P. Fackler, Jr., R. Galassi, T.A. Grant, M.A. Omary, M.A. Rawashdeh-Omary, B.R. Pietroni, and R.J. Staples, J. Am. Chem. Soc. 122 (2000). |
| Chemistry | "Mn2+ Sites in the Hammerhead Ribozyme Investigated by EPR and Continuous-Wave Q-band ENDOR Spectroscopies." S.R. Morrissey, T.E. Horton, and V.J. DeRose, J. Am. Chem. Soc., 122, 3474 (2000). |
| 1999 Publications |
| Chemistry | "Theoretical characterization, of the reaction intermediates in a model of the nickel-iron hydrogenase of Desulfovibrio gigas." S.Q. Niu, L.M. Thomson, and M.B. Hall, 121, 4000 (1999). |
| Chemistry | "N,N-dimethyl-selenobenzamide: two solid phases and low-temperature phase change." G.M. Li, J.H. Reibenspies, A. Derecskei-Kovacs, and R.A. Zingaro, 18, 3391 (1999). |
| Chemistry | "Through-space C-13-F-19 coupling can reveal conformations of modified BODIPY dyes." J. Chen, J. Reibenspies, A. Derecskei-Kovacs, and K. Burgess, 24, 2501 (1999). |
