Publications
2008
Bae IT, Y Zhang, WJ Weber, M Ishimaru, Y Hirotsu, and M Higuchi. 2008. "Ionization-induced effects in amorphous apatite at elevated temperatures." Journal of Materials Research 23(4):962-967. doi:10.1557/JMR.2008.0114.
Bae IT, Y Zhang, WJ Weber, M Ishimaru, Y Hirotsu, and M Higuchi. 2008. "Temperature dependence of electron-beam induced effects in amorphous apatite." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 266(12-13):3037-3042. doi:10.1016/j.nimb.2008.03.160.
Bagus PS, H Freund, H Kuhlenbeck, and ES Ilton. 2008. "A New Analysis of X-Ray Adsorption Branching Ratios: Use of Russell-Saunders Coupling." Chemical Physics Letters 455(4-6):331-334.
Chambers SA. 2008. "Molecular beam epitaxial growth of doped oxide semiconductors." Journal of Physics. Condensed matter 20(26):Art. No. 264004.
Chen ZJ, HY Xiao, X Zu, L Wang, F Gao, J Lian, and RC Ewing. 2008. "Structural and bonding properties of stannate pyrochlores: a density functional theory investigation." Computational Materials Science 42(4):653-658. doi:10.1016/j.commatsci.2007.09.019.
Devanathan R, and WJ Weber. 2008. "Dynamic annealing of defects in irradiated zirconia-based ceramics." Journal of Materials Research 23(3):593-597. doi:10.1557/JMR.2008.0104.
Du Y, Z Dohnálek, and I Lyubinetsky. 2008. "Transient Mobility of Oxygen Adatoms upon O2 Dissociation on Reduced TiO2 (110)," Journal of Physical Chemistry C 112:2649-2653. doi: 10.1021/jp077677u.
Du S, JS Francisco, GK Schenter, and BC Garrett. 2008. "Many-body decomposition of the binding energies for OH(H2O)2 and OH(H2O)3 complexes." Journal of Chemical Physics 128(8):084307.
Fanourgakis GS and SS Xantheas. 2008. "Development of transferable interaction potentials for water: V. Extension of the flexible, polarizable, Thole-type Model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water," Journal of Chemical Physics 128(7):074506.
Groenewold GS, J Oomens, WA de Jong, GL Gresham, ME McIlwain and MJ Van Stipdonk. 2008. "Vibrational Spectroscopy of Anionic Nitrate Complexes of UO22+ and Eu3+ Isolated in the Gas Phase." Physical Chemistry Chemical Physics 10(8):1192-1202.
Kathmann SM, GK Schenter, and BC Garrett. 2008. "The impact of molecular interactions on atmospheric aerosol radiative forcing." Advances in Quantum Chemistry: Applications of Theoretical Methods to Atmospheric Sciences 55:429-447.
Kathmann SM, BJ Palmer, GK Schenter, and BC Garrett. 2008. "Activation energies and potentials of mean force for water cluster evaporation." Journal of Chemical Physics 128(6):054306.
Kim YK, BD Kay, JM White, and Z Dohnalek. 2008. "2-Propanol Dehydration on TiO2(110): The Effect of Bridge-Bonded Oxygen Vacancy Blocking." Surface Science 602(2):511-516. doi:10.1016/j.susc.2007.10.049.
Ilton ES, and PS Bagus. 2008. "Ligand field effects on the multiplet structure of the U4f XPS of UO2." Surface Science 602(5):1114-1121. doi:10.1016/j.susc.2008.01.010.
Laskin J, Z Yang, and IK Chu. 2008. "Energetics and Dynamics of Electron Transfer and Proton Transfer in Dissociation of MetalIII(salen)-Peptide Complexes in the Gas Phase." Journal of the American Chemical Society 130(10):3218-3230.
Lower BH, RD Lins, ZW Oestreicher, TP Straatsma, MF Hochella Jr., L Shi, and SK Lower. 2008. "In Vitro Evolution of a Peptide with a Hematite Binding Motif That May Constitute a Natural Metal-Oxide Binding Archetype." Environmental Science & Technology 42(10):3821-3827. doi:10.1021/es702688c.
Ney A, K Ollefs, S Ye, T Kammermeier, V Ney, TC Kaspar, SA Chambers, F Wilhelm, and A Rogalev. 2008. "Absence of Intrinsic Ferromagnetic Interactions of Isolated and Paired Co Dopant Atoms in Zn1-xCoxO with High Structural Perfection." Physical Review Letters 100(15):Art. No. 157201. doi:10.1103/PhysRevLett.100.157201.
Nichols P, EJ Bylaska, GK Schenter, and W de Jong. 2008. "Equatorial and Apical Solvent Shells of the UO22+ Ion." Journal of Chemical Physics 128(12):124507.
Shin Y, GA Baker, LQ Wang, and GJ Exarhos. 2008. "Investigation of the hygroscopic growth of self-assembled layers of N-alkyl-N-methylpyrrolidinium bromides at the interface between air and organic salt." Colloids and Surfaces. A, Physicochemical and Engineering Aspects 318(1-3):254-258. doi:10.1016/j.colsurfa.2007.12.045.
Shin Y, GE Fryxell, MH Engelhard, and GJ Exarhos. 2007. "Functional Mesoporous Carbon Built from the 1,10-Phenathroline Building Block: A New Class of Catalyst Support." Inorganic Chemistry Communications 10(12):1541-1544. doi:10.1016/J.INOCHE.2007.09.021.
Shin Y, GE Fryxell, C Johnson, and MM Haley. 2008. "Templated synthesis of pyridine functionalized mesoporous carbons through the cyclotrimerization of diethynylpyridines." Chemistry of Materials 20(3):981-986. doi:10.1021/cm070979o.
Soares TA, TP Straatsma, and RD Lins. 2008. "Influence of the B-band O-antigen chain in the Structure and Electrostatics of the Lipopolysaccharide Membrane of Pseudomonas aeruginosa." Journal of the Brazilian Chemical Society 19(2):312-320.
Wang XB, J Yang, and LS Wang. 2008. "Observation of Entropic Effect on Conformation Changes of Complex Systems Under Well-Controlled Temperature Condition." Journal of Physical Chemistry A 112(2):172-175. doi:10.1021/jp711205z.
Wang Z, XT Zu, L Yang, F Gao, and WJ Weber. 2008. "Orientation and temperature dependence of the tensile behavior of GaN nanowires: an atomistic study." Journal of Materials Science. Materials in Electronics 19(8-9):863-867. doi:10.1007/s10854-007-9526-8.
Wang Z, XT Zu, F Gao, and WJ Weber. 2008. "Mechanical behavior of gallium nitride nanotubes under combined tension-torsion: An atomistic simulation." Journal of Applied Physics 103(1):013505. doi:10.1063/1.2828169.
Weber WJ, L Wang, Y Zhang, W Jiang, and IT Bae. 2008. "Effects of dynamic recovery on amorphization kinetics in 6H-SiC." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 266(12-13):2793-2796. doi:10.1016/j.nimb.2008.03.119.
Zhang Y, IT Bae, and WJ Weber. 2008. "Atomic Collision and Ionization Effects in Oxides." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 266(12-13):2828-2833. doi:10.1016/j.nimb.2008.03.197.
2007
Bae IT, WJ Weber, M Ishimaru, and Y Hirotsu. 2007. "Effect of ionization rates on dynamic recovery processes during electron-beam irradiation of 6H-SiC." Applied Physics Letters 90(12):121910.
Bae IT, Y Zhang, WJ Weber, M Higuchi, and L Giannuzzi. 2007. "Electron-beam induced recrystallization in amorphous apatite." Applied Physics Letters 90(2):021912. doi:10.1063/1.2430779.
Bagus PS, and ES Ilton. 2007. "Atomic Many-body effects in the 4f XPS of the U5+ and U4+ cations: Part II: Consequences of Orbital Relaxation." Theoretical Chemistry Accounts 118(3):495-502. doi:10.1007/s00214-007-0364-9.
Bell RC, K Wu, MJ Iedema, and JP Cowin. 2007. "Hydronium Ion Motion in Nanometer 3-Methyl-pentane Films." Journal of Chemical Physics 127(2):Art. No. 024704. doi:10.1063/1.2748756.
Blake TA, EA Glendening, RL Sams, SW Sharpe, and SS Xantheas. 2007. "High-resolution infrared spectroscopy in the 1200-1300 cm-1 region and accurate theoretical estimates for the structure and ring-puckering barrier of perfluorocyclobutane." Journal of Physical Chemistry A 111(44):11328-11341.
Boily J-F. 2007. "Charge localisation in cation-sulphate complexes: Implications for thermodynamic surface complexation models of the mineral/water interface." Journal of Physical Chemistry C 111(3):1299-1306.
Boily J-F. Szányi J and Felmy AR. 2007. " Effects of surface coordination on the temperature-programmed desorption of oxalate from goethite." Journal of Physical Chemistry C 111(45):17072-17081.
Bondarchuk O, YK Kim, JM White, J Kim, BD Kay, and Z Dohnalek. 2007. "Surface Chemistry of 2-Propanol on TiO2(110): Low and High Temperature Dehydration, Isotope Effects, and Influence of Local Surface Structure." Journal of Physical Chemistry C 111(29):1105-11067. doi:10.1021/jp072298m.
Bondarchuk O and I Lyubinetsky. 2007. "Preparation of TiO2(110)-(1 x 1) Surface Via UHV Cleavage: An Scanning Tunneling Microscopy Study." Review of Scientific Instruments 78:113907. doi:10.1063/1.2814160.
Bylaska EJ, M Valiev, JR Rustad, and JH Weare. 2007. "Structure and Dynamics of the Hydration Shells of the Al3+ Ion." Journal of Chemical Physics 126(10):104505.
Cai M, SC Langford, MJ Wu, WM Huang, G Xiong, TC Droubay, AG Joly, K Beck, WP Hess, and JT Dickinson. 2007. "Study of Martensitic Phase transformation in a NiTiCu Thin Film Shape Memory Alloy Using Photoelectron Emission Microscopy." Advanced Functional Materials 17(1):161-167. doi:10.1002/adfm.200600611.
Cai M, SC Langford, JT Dickinson, G Xiong, TC Droubay, AG Joly, KM Beck, and WP Hess. 2007. "An In Situ Study of the Martensitic Transformation in Shape Memory Alloys Using Photoemission Electron Microscopy." Journal of Nuclear Materials 361(2-3):306-312. doi:10.1016/j.jnucmat.2006.12.008.
Cannon WR, D Taasevigen, DJ Baxter, and J Laskin. 2007. "Evaluation of the Influence of Amino Acid Composition on the Propensity for Collision-Induced Disassociation of Model Peptides Using Molecular Dynamics Simulations." Journal of the American Society for Mass Spectrometry 18(9):1625-1637.
Chambers SA. 2007. "Molecular Beam Epitaxial Growth of Doped Oxide Semiconductors," Journal of Physics: Condensed Matter 20:26404/8. doi: 10.1088/0953-8984/20/26/264004.
Chambers SA. 2007. "Advances in the Surface Science of TiO2 - A Global Perspective." Journal of the Surface Science Society of Japan 28:561-572.
Chambers SA. 2007. "Surface Science Opportunities in the Electronic Structure of ZnO (A Perspective on the Article, "Quantitative Analysis of Surface Donors in ZnO", by D.C. Look)." Surface Science 601(23):5313-5314. doi:10.1016/j.susc.2007.10.004.
Chamber, SA, SH Cheung, V Shutthanandan, S Thevuthasan, MK Bowman, AG Joly. 2007. "Properties of Structurally Excellent N-doped TiO2 Rutile," Chemical Physics. 339:27-35. doi: 10.1016/j.chemphys.2007.04.024.
Chambers SA, DA Schwartz, WK Liu, KR Kittilstved, and DR Gamelin. 2007. "Growth, Electronic and Magnetic Properties of Doped ZnO Epitaxial and Nanocrystalline Films." Applied Physics A, Materials Science and Processing 88(1):1-5. doi:10.1007/s00339-007-3948-2.
Chang JH, ME Park, Y Shin, GJ Exarhos, KJ Kim, SC Lee, and KS Oh. 2007. "Functional Scaffolds of Bicontinuous, Thermoresponsive L3-phase Silica/Hydroxyapatite Nanocomposites." Journal of Materials Chemistry 17(3):238-242. doi:10.1039/b609409k.
Cheung SH, P Nachimuthu, MH Engelhard, CM Wang, and SA Chambers. 2007. "N Incorporation, Composition and Electronic Structure in N-doped TiO2(001) Anatase Epitaxial Films Grown on LaAlO3(001)." Surface Science 602:133-141. doi: 10.1016/j.susc.2007.09.061.
Cheung SH, P Nachimuthu, AG Joly, MH Engelhard, MK Bowman, and SA Chambers. 2007. "N Incorporation and Electronic Structure in N-doped TiO2(110) Rutile," Surface Science 601:1754-1762. doi: 10.1016/j.susc.2007.01.051.
Crocombette JP, G Dumazer, NQ Hoang, F Gao, and WJ Weber. 2007. "Molecular Dynamics Modeling of the Thermal Conductivity of Irradiated SiC as a Function of Cascade Overlap." Journal of Applied Physics 101(2):023527. doi:10.1063/1.2431397.
Cwiklik L, G Andersson, LX Dang, and P Jungwirth. 2007. "Segregation of inorganic ions at surfaces of polar nonaqueous liquids." ChemPhysChem 8(10):1457-1463. doi: 10.1002/cphc.200700039.
Daschbach JL, PK Thallapally, JL Atwood, BP McGrail, and LX Dang. 2007. "Free energies of CO2/H-2 capture by p-tert-butylcalix[4]arene: A molecular dynamics study." Journal of Chemical Physics 127(10):104703.
Devanathan R, P Durham, J Du, LR Corrales, and EM Bringa. 2007. "Molecular dynamics simulation of amorphization in forsterite by cosmic rays." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 255(1):172-176. doi:10.1016/j.nimb.2006.11.021.
Devanathan R, F Gao, and WJ Weber. 2007. "Atomistic modeling of amorphous silicon carbide using a bond-order potential." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 255(1):130-135. doi:10.1016/j.nimb.2006.11.045.
Devanathan R, A Venkatnathan and M Dupuis. 2007. "Atomistic Simulation of Nafion Membrane: 1. Effect of Hydration on Membrane Nanostructure." Journal of Physical Chemistry B 111(28):8069-8079.
Devanathan R, and WJ Weber. 2007. "Radiation Effects in a Model Ceramic for Nuclear Waste Disposal." JOM. The Journal of the Minerals, Metals and Materials Society 59(4):32-35.
Du JC and LR Corrales. 2007. "Erbium implantation in silica studied by molecular dynamics simulations." Nuclear Instruments & Methods in Physics Research Section B 255(SI):177-182.
Du JC and LR Corrales. 2007. "Understanding lanthanum aluminate glass structure by correlating molecular dynamics simulation results with neutron and X-ray scattering data." Journal of Non-Crystalline Solids 353(2):210-214.
Du JC, LR Corrales, K Tsemekhman, and EJ Bylaska. 2007. "Electron, hole and exciton self-trapping in germanium doped silica glass from DFT calculations with self-interaction correction." Nuclear Instruments & Methods in Physics Research Section B 255(SI):188-194.
Du S, JS Francisco, GK Schenter, and BC Garrett. 2007. "Ab initio and analytical intermolecular potential for ClO-H2O." Journal of Chemical Physics 126(11):114304.
Fanourgakis GS, V Tipparaju, J Nieplocha, and SS Xantheas. 2007."An efficient parallelization scheme for molecular dynamics simulations with many-body, flexible, polarizable empirical potentials: application to water." Theoretical Chemistry Accounts 117(1):73-84.
Fernandez-Ramos A, BA Ellingson, BC Garrett, and DG Truhlar. 2007. " Variational transition state theory with multidimensional tunneling." Chapter 3 in Reviews in Computational Chemistry, Vol. 23, edited by KB Lipkowitz, TR Cundari and DB Boyd. VCH Publishers, New York.
Flaherty DW, Z Dohnalek, A Dohnalkova, BW Arey, DE McCready, N Ponnusany, CB Mullins, and BD Kay. 2007. "Reactive Ballistic Deposition of Porous TiO2 Films: Growth and Characterization." Journal of Physical Chemistry C 111(12):4765-4773. doi:10.1021/jp067641m.
Fu Y-J, J Laskin, and L-S. Wang. 2007. "Electronic Structure and Fragmentation Properties of [Fe4S4(SEt)4-x(SSEt)x]2-," International Journal of Mass Spectrometry 263(2-3):260-266.
Gao F, J Du, EJ Bylaska, M Posselt, and WJ Weber. 2007. "Ab Initio Atomic Simulations of Antisite Pair Recovery in Cubic Silicon Carbide." Applied Physics Letters 90(22):Art. No. 221915. doi:10.1063/1.2743751.
Gao F, Y Zhang, R Devanathan, M Posselt, and WJ Weber. 2007. "Atomistic Simulations of Epitaxial Recrystallization in 4H-SiC along the [0001] Direction." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 255(1):136-140. doi:10.1016/j.nimb.2006.11.016.
Ginovska B, DM Camaioni, and M Dupuis. 2007. "Reaction pathways and excited states in H2O2+OH>HO2+H2O: A new ab initio investigation." Journal of Chemical Physics 127(8):084309.
Glezakou V-A, M Dupuis and C J Mundy. 2007. "Acid/Base Equilibria in Clusters and Their Role in Proton Exchange Membranes: Computational Insight." Physical Chemistry Chemical Physics 9(43):5752-5760.
Hadjar O, JH Futrell, J Laskin. 2007. "First Observation of Charge Reduction and Desorption Kinetics of Multiply Protonated Peptides Soft Landed onto Self-Assembled Monolayer Surfaces." Journal of Physical Chemistry C 111(49):18220-18225.
Hadjar O, P Wang, JH Futrell, Y Dessiaterik, Z Zhu, JP Cowin, MJ Iedema, and J Laskin. 2007. "Design and Performance of an Instrument for Soft Landing of Biomolecular Ions on Surfaces," Analytical Chemistry 79(17):6566-6574.
Hess, WP, PR Herman, D Bauerle and H Koinuma. eds. 2007. "8th International Conference on Laser Ablation (COLA '05)." Journal of Physics: Conference Series 59:doi:10.1088/1742-6596/59/1/E01.
Hofft O, U Kahnert, S Bahr, V Kempter, P Jungwirth, and LX Dang. 2007. "Segregation of salt ions at amorphous solid and liquid surfaces," in Physics and Chemistry of Ice, Vol. 311, edited by W Kuhs. RSC Publishing, London. pp. 217-224.
Ilton ES, JF Boily, and PS Bagus. 2007. "Beam Induced Reduction of U(VI) During X-ray Photoelectron Spectroscopy: The Utility of the U4f Satellite Structure for Identifying Uranium Oxidation States in Mixed Valence Uranium Oxides." Surface Science 601(4):908-916. doi:10.1016/j.susc.2006.11.067.
Jagoda-Cwiklik B, XB Wang, HK Woo, J Yang, G Wang, M Zhou, P Jungwirth, and LS Wang. 2007. "Microsolvation for the Dicyanamide Anion: [N(CN)2-](H2O)n (n=0-12)." Journal of Physical Chemistry A 111(32):7719-7725.
Jiang W, IT Bae, and WJ Weber. 2007. "Disordering and Dopant Behaviour in Au+ Ion-Irradiated AlN." Journal of Physics. Condensed matter 19(35):356207, 1-10. doi:10.1088/0953-8984/19/35/356207.
Jiang W, P Nachimuthu, WJ Weber, and L Ginzbursky. 2007. "Variation in lattice parameters of 6H-SiC irradiated to extremely low doses." Applied Physics Letters 91(9):091918, 1-3. doi:10.1063/1.2778630.
Jiang W, Y Zhang, MH Engelhard, WJ Weber, GJ Exarhos, J Lian, and RC Ewing. 2007. "Behavior of Si and C atoms in ion amorphized SiC." Journal of Applied Physics 101(2):Art. No. 023524. doi:10.1063/1.2431941.
Joly AG, G Xiong, CM Wang, DE McCready, KM Beck, and WP Hess. 2007. "Synthesis and Photoexcited Charge Carrier Dynamics of beta-FeOOH Nanorods." Applied Physics Letters 90(10):Art. No. 103504. doi:10.1063/1.2711395.
Kathmann S, G Schenter, and B Garrett. 2007. "The critical role of anharmonicity in aqueous ionic clusters relevant to nucleation." Journal of Physical Chemistry C 111(13):4977-4983.
Kathmann SM, GK Schenter, and BC Garrett. 2007. "Comment on 'Quantum nature of the sign preference in ion-induced nucleation'." Physical Review Letters 98(10):109603.
Kim YK, BD Kay, JM White, and Z Dohnalek. 2007. "Inductive Effect of Alkyl Chains on Alcohol Dehydration at Bridge-Bonded Oxygen Vacancies of TiO2(110)." Catalysis Letters 119(1-2):1-4. doi:10.1007/s10562-007-9199-1.
Kim YK, BD Kay, JM White, and Z Dohnalek. 2007. "Alcohol Chemistry on Rutile TiO2(110): The Influence of Alkyl Substituents on Reactivity and Selectivity." Journal of Physical Chemistry C 111(49):18236-18242. doi:10.1021/jp075608+.
Kimmel GA, NG Petrik, Z Dohnalek, and BD Kay. 2007. "Crystalline Ice Growth on Pt(111) and Pd(111): Nonwetting Growth on a Hydrophobic Water Monolayer." Journal of Chemical Physics 126(11):Art. No. 114702.
Lane CD, NG Petrik, TM Orlando, and GA Kimmel. 2007. "Electron-Stimulated Oxidation of Thin Water Films Adsorbed on TiO2(110)," Journal of Physical Chemistry C 111:16319-16329. doi: 10.1021/jp072479o.
Lane CD, NG Petrik, TM Orlando, and GA Kimmel. 2007. "Site-Dependent Electron-Stimulated Reactions in Water Films on TiO2(110)," Journal of Chemical Physics 127:224706. doi: 10.1063/1.2804767.
Laskin J, JH Futrell and IK Chu. 2007."Is the Dissociation of Peptide Radical Cations an Ergodic Process?" Journal of the American Chemical Society 129(31):9598-9599.
Laskin J, P Wang, O Hadjar, JH Futrell, J Alvarez, and RG Cooks. 2007."Charge Retention by Peptide Ions Soft-Landed onto Self-Assembled Monolayer Surfaces," International Journal of Mass Spectrometry 265(2-3):237-243.
Laskin J, Z Yang, C Lam, and IK Chu. 2007."Charge-Remote Fragmentation of Odd-Electron Peptide Ions," Analytical Chemistry 79(17):6607-6614.
Lei C, Y Shin, J Liu, and EJ Ackerman. 2007. "Synergetic Effects of Nanoporous Support and Urea on Enzyme Activity." Nano Letters 7(4):1050-53. doi:10.1021/nl070255b.
Lei C, Y Shin, JK Magnuson, GE Fryxell, LL Lasure, DC Elliott, J Liu, and EJ Ackerman. 2006. "Characterization of Functionalized Nanoporous Supports for Protein Confinement." Nanotechnology 17(22):5531-5538. doi:10.1088/0957-4484/17/22/001.
Li N, HY Xiao, XT Zu, LM Wang, RC Ewing, J Lian, and F Gao. 2007. "First-principles study of electronic properties of La2Hf2O7 and Gd2Hf2O7." Journal of Applied Physics 102(6):Art. No. 063704. doi:10.1063/1.2779262.
Lilach Y, MJ Iedema, and JP Cowin. 2007. "Reply to Comment on Dissociation of Water Buried Under Ice on Pt(111)." Physical Review Letters 99(10):109602.
Lilach Y, MJ Iedema, and JP Cowin. 2007. "Dissociation of water buried under ice on Pt(111)." Physical Review Letters 98(1):Art. No. 016105.
Lioe H, J Laskin, GE Reid, and RAJ O'Hair. 2007."Energetics and Dynamics of Fragmentation of Protonated Peptides containing a Methionine Sulfoxide or an Aspartic Acid Residue via Energy- and Time-Resolved Surface Induced Dissociation Study," Journal of Physical Chemistry A 111(42):10580-10588.
Liu C, JM Zachara, NS Foster, and J Strickland. 2007. "Kinetics of Reductive Dissolution of Hematite by Bioreduced Anthraquinone-2,6-disulfate." Environmental Science & Technology 41(22):7730-7735. doi:10.1021/es070768k.
Ma L, Y Wang, J Xue, Q Chen, W Zhang, and Y Zhang. 2007. "Energy loss and straggling of MeV ions through biological samples." Journal of Applied Physics 102(8):084702, 1-6. doi:10.1063/1.2800996.
Matsubara T, M Dupuis, and M Aida. 2007. "The ONIOM molecular dynamics method for biochemical applications: Cytidine deaminase." Chemical Physics Letters 437(1-3):138-142.
Matsubara T, M Dupuis, and M Aida. 2007. "Ab initio ONIOM-Molecular dynamics (MD) study on the deamination reaction by cytidine deaminase." Journal of Physical Chemistry B 111(33):9965-9974. doi:10.1021/jp072732k.
Mundy CJ, SM Kathmann, and GK Schenter. 2007. "A Special Brew." Natural History. 116(9):32-36.
Nam E-J, Y Han, K Mueller, A Zelenyuk, D Imre. 2007. "ClusterSculptor: A Visual Analytics Tool for High-Dimensional Data." in IEEE Symposium on Visual Analytics Science and Technology 2007, pp.75-85. IEEE, Piscataway, NJ.
Oda T, Y Oya, S Tanaka, and WJ Weber. 2007. "Validation of Potential Models for Li2O in Classical Molecular Dynamics Simulation." Journal of Nuclear Materials 367-370:263-268. doi:10.1016/j.jnucmat.2007.03.139.
Palmer B, S Kathmann, M Krishnan, V Tipparaju, and J Nieplocha. 2007. "The use of processor groups in molecular dynamics simulations to sample free-energy states." Journal of Chemical Theory and Computation 3(2):583-592.
Pankewitz T, A Lagutschenkov, G Niedner-Schatteburg, SS Xantheas, and YT Lee. 2007. "Infrared spectrum of NH4+(H2O): Evidence for mode specific fragmentation." Journal of Chemical Physics 126(7):074307.
Pawsey S, IL Moudrakovski, JA Ripmeester, LQ Wang, GJ Exarhos, JL Rowsell, and OM Yaghi. 2007. "Hyperpolarized 129Xe Nuclear Magnetic Resonance Studies of Isoreticular Metal-Organic Frameworks." Journal of Physical Chemistry 11(16):6060 -6067. doi:10.1021/jp0668246.
Pereira CS, AF De Moura, LC Freitas, and RD Lins. 2007. "Revisiting the Internal Conformational Dynamics and Solvation Properties of Cyclodextrins." Journal of the Brazilian Chemical Society 18(5):951-961.
Petrik NG and GA Kimmel. 2007. "Hydrogen Bonding, H-D Exchange, and Molecular Mobility in Thin Water Films on TiO2(110)," Physical Review Letters 99:196103. doi: 10.1103/PhysRevLett.99.196103.
Rong Z, F Gao, and WJ Weber. 2007. "Monte Carlo Simulations of Defect Recovery within a 10 keV Collision Cascade in 3C-SiC." Journal of Applied Physics 102(10):103508. doi:10.1063/1.2812701.
Rubio-Lago L, D Zaouris, Y Sakellariou, D Sofikitis, TN Kitsopoulos, F Wang, X Yang, B Cronin, AL Devine, GA King, MGD Nix, MNR Ashfold, and SS Xantheas. 2007. "Photofragment slice imaging studies of pyrrole and the Xe. . . pyrrole cluster." Journal of Chemical Physics 127(6):064306.
Rustad JR and EJ Bylaska. 2007. "Ab Initio Calculation of Isotopic Fractionation B(OH)(3)(aq) and BOH4-(aq)." Journal of the American Chemical Society 129(8): 2222.
Saraf LV, MH Engelhard, P Nachimuthu, V Shutthanandan, CM Wang, SM Heald, DE McCready, AS Lea, DR Baer, and SA Chambers. 2007. "Nucleation and Growth of MOCVD Grown (Cr, Zn)O Films - Uniform Doping vs. Secondary Phase Formation." Journal of the Electrochemical Society 154(3):D134-D138. doi:10.1149/1.2424422.
Saraf LV, MH Engelhard, CM Wang, AS Lea, DE McCready, V Shutthanandan, DR Baer, and SA Chambers. 2007. "Metalorganic chemical vapor deposition of carbon-free ZnO using the bis(2,2,6,6 tetramethyl-3,5-heptanedionato)zinc precursor." Journal of Materials Research 22(5):1230-1234. doi:10.1557/JMR.2007.0146.
Shchukarev A, and Boily J-F. 2007. "XPS study of the hematite-aqueous solution interface." Surface and Interface Analysis 40(3-4):349-353.
Shchukarev A, JF Boily, and AR Felmy. 2007. "XPS of fast-frozen hematite colloids in NaCl aqueous solutions: I. Evidence for the formation of multiple layers of hydrated sodium and chloride ions induced by the {001} basal plane." Journal of Physical Chemistry C 111(49):18307-18316. doi:10.1021/jp075321c.
Shin Y, BW Arey, CM Wang, XS Li, MH Engelhard, and GE Fryxell. 2007. "Synthesis and Characterization of Phosphate-coated Mesoporous Titania and Cd-doping of Same via Ion-Exchange." Inorganic Chemistry Communications 10(6):642-645. doi:10.1016/j.inoche.2007.02.016.
Shin Y, IT Bae, BW Arey, and GJ Exarhos. 2007. "Simple Preparation and Stabilization of Nickel Nanocrystals on Cellulose Nanocrystal." Materials Letters 64(14-15):3215-3217. doi:10.1016/j.matlet.2006.11.036.
Shin Y, JM Blackwood, IT Bae, BW Arey, and GJ Exarhos. 2007. "Synthesis and stabilization of selenium nanoparticles on cellulose nanocrystal." Materials Letters 61(21):4297-4300. doi:10.1016/j.matlet.2007.01.091.
Shin Y, and GJ Exarhos. 2007. "Conversion of cellulose materials into nanostructured ceramics by biomineralization." Cellulose 14(3):269-279. doi:10.1007/s10570-006-9101-0.
Shin Y, and GJ Exarhos. 2007. "Template synthesis of porous titania using cellulose nanocrystals." Materials Letters 61(11-12):2594-2597. doi:10.1016/j.matlet.2006.10.005.
Shin Y, GE Fryxell, W Um, KE Parker, SV Mattigod, and R Skaggs. 2007. "Sulfur-Functionalized Mesoporous Carbon." Advanced Functional Materials 17(15):2897-2901. doi:10.1002/adfm.200601230.
Shin Y, CM Wang, WD Samuels, and GJ Exarhos. 2007. "Synthesis of SiC nanorods from bleached wood pulp." Materials Letters 61(13):2814-2817. doi:10.1016/j.matlet.2006.10.035.
Slipchenko MN, BG Sartakov, AF Vilesov, and SS Xantheas. 2007. "Study of NH stretching vibrations in small ammonia clusters by infrared spectroscopy in He droplets and ab initio calculations." Journal of Physical Chemistry A 111(31):7460-7471.
Smith RS, P Ayotte, and BD Kay. 2007. "Formation of Supercooled Liquid Solutions from Nanoscale Amorphous Solid Films of Methanol and Ethanol." Journal of Chemical Physics 127(24):Art. No. 244705. doi:10.1063/1.2819140.
Thomas JL, M Roeselova, LX Dang, and DJ Tobias. 2007. "Molecular dynamics simulations of the solution-air interface of aqueous sodium nitrate." Journal of Physical Chemistry A 111(16):3091-3098.
Tobin JG, S Morton, SW Yu, GD Waddill, IK Schuller, and SA Chambers. 2007. "Spin Resolved Photoelectron Spectroscopy of Fe3O4: the Case Against Half-Metallicity." Journal of Physics. Condensed matter 19(31):Art. No. 315218.
Truhlar DG and BC Garrett. 2007. "Variational transition state theory in the treatment of hydrogen transfer reactions," in Hydrogen-Transfer Reactions, Vol. 2, edited by JT Hynes, J Klinman, HH Limbach, and RL Schowen. Wiley-VCH, Weinheim. p. 833-875.
Tsai MK, K Kowalski, M Valiev, and M Dupuis. 2007. "Signature OH absorption spectrum from cluster models of solvation: a solvent-to-solute charge transfer state." Journal of Physical Chemistry A 111(42):10478-10482.
Valiev M, BC Garrett, MK Tsai, K Kowalski, SM Kathmann, GK Schenter, and M Dupuis. 2007. "Hybrid approach for free energy calculations with high-level methods: Application to the SN2 reaction of CHCl3 and OH- in water." Journal of Chemical Physics 127(5):051102.
Venkatnathan A. R Devanathan and M Dupuis. 2007. "Atomistic Simulations of Hydrated Nafion and Temperature Effects on Hydronium Ion Mobility." Journal of Physical Chemistry B 111(20):7234-7244.
Walser ML, Y Desyaterik, J Laskin, A Laskin, SA Nizkorodov. 2007."High-Resolution Mass Spectrometric Analysis of Secondary Organic Aerosol Produced by Ozonation of Limonene." Physical Chemistry Chemical Physics 10(7):1009-1022.
Wang LQ, GJ Exarhos, CF Windisch, Jr, C Yao, LR Pederson, and XD Zhou. 2007. "Probing hydrogen in ZnO nanorods using solid-state 1H nuclear magnetic resonance." Applied Physics Letters 90(17):Art. No. 173115. doi:10.1063/1.2731688.
Wang LQ, XD Zhou, GJ Exarhos, LR Pederson, CM Wang, CF Windisch, Jr, and C Yao. 2007. "Proton Dynamics in ZnO Nanorods Quantified by In Situ Solid-State 1H Nuclear Magnetic Resonance." Applied Physics Letters 91(17):Art. No. 173107. doi:10.1063/1.2799734.
Wang P, O Hadjar, PL Gassman, and J Laskin. 2008. "Reactive Landing of Peptide Ions on Self-Assembled Monolayer Surfaces: A Alternative Approach for Covalent Immobilization of Peptides on Surfaces." Physical Chemistry Chemical Physics. PCCP 10(11):1512-1522. doi:10.1039/b717617a.
Wang P, O Hadjar, and J Laskin. 2007. "Covalent Immobilization of Peptides on Self-Assembled Monolayer Surfaces using Soft-Landing of Mass-Selected Ions." Journal of the American Chemical Society 129(28):8682-8683.
Wang Y, KY Lee, S Choi, J Liu, LQ Wang, and CHF Peden. 2007. "Grafting Sulfated Zirconia on Mesoporous Silica." Green chemistry: an international journal and green chemistry resource:GC 9(6):540-544. doi:10.1039/b614928f.
Wang Z, F Gao, JP Crocombette, X Zu, L Yang, and WJ Weber. 2007. "Thermal Conductivity of GaN Nanotubes Simulated by Nonequilibrium Molecular Dynamics." Physical Review. B, Condensed Matter 75(12):Art. No. 153303. doi:10.1103/PhysRevB.75.153303.
Wang Z, X Zu, F Gao, and WJ Weber. 2007. "Size dependence of melting of GaN nanowires with triangular cross sections." Journal of Applied Physics 101(4):043511. doi:10.1063/1.2512140.
Wang Z, X Zu, F Gao, and WJ Weber. 2007. "Atomistic Study of the Melting Behavior of Single Crystalline Wurtzite Gallium Nitride Nanowires." Journal of Materials Research 22(3):742-747. doi:10.1557/JMR.2007.0095.
Wang Z, X Zu, F Gao, WJ Weber, and JP Crocombette. 2007. "Atomistic Simulation of the Size and Orientation Dependences of Thermal Conductivity in GaN Nanowires." Applied Physics Letters 90(16):Art. No. 161923. doi:10.1063/1.2730747.
Wang Z, X Zu, L Yang, F Gao, and WJ Weber. 2007. "Atomistic Simulations of the Size, Orientation and Temperature Dependence of Tensile Behavior in GaN Nanowires." Physical Review. B, Condensed Matter and Materials Physics 76(4):Art. No. 045310. doi:10.1103/PhysRevB.76.045310.
Weber WJ, LR Corrales, R Devanathan, F Gao, and HL Heinisch. 2007. Computer Simulation of Radiation Effects in Solids, Proceedings of the Eighth International Conference on Computer Simulations of Radiation Effects in Solids (COSIRES 2006) - Nuclear Instruments and Methods in Physics Research, Section B Vol. 255, Issue 1 (2007). Elsevier, Amsterdam, Netherlands.
Wei W, SL Parker, Y Sun, JM White, G Xiong, AG Joly, KM Beck, and WP Hess. 2007. "Study of Copper Diffusion Through Ruthenium Thin Film by Photoemission Electron Microscopy." Applied Physics Letters 90:111906. doi:10.1063/1.2712832.
Xiong G, R Shao, TC Droubay, AG Joly, KM Beck, SA Chambers, and WP Hess. 2007. "Photoemission Electron Microscopy of TiO2 Anatase Films Embedded with Rutile Nanocrystals." Advanced Functional Materials 17(13):2133-2138. doi:10.1002/adfm.200700146.
Zelenyuk A, and D Imre. 2007. "On the Effect of Particle Alignment in the DMA." Aerosol Science and Technology 41(2): 112-124.
Zelenyuk A, D Imre, LA Cuadra-Rodriguez and B Ellison. 2007."Measurements and Interpretation of the Effect of a Soluble Organic Surfactant on the Density, Shape and Water Uptake of Hygroscopic Particles." Journal of Aerosol Science 38(9):903-923.
Zhang W, Y Wang, J Li, J Xue, H Ji, Q Ouyang, J Xu, and Y Zhang. 2007. "Controllable shrinking and shaping of silicon nitride nanopores under electron irradiation." Applied Physics Letters 90(16):Art. No. 163102. doi:10.1063/1.2723680.
Zhang Z, O Bondarchuk, BD Kay, JM White, and Z Dohnalek. 2007. "Direct Visualization of 2-Butanol Adsorption and Dissociation on TiO2(110)." Journal of Physical Chemistry C 111(7):3021-3027. doi:10.1021/jp067461c.
Zhang Z, Q Ge, S Li, BD Kay, JM White, and Z Dohnalek. 2007. "Imaging Intrinsic Diffusion of Bridge-Bonded Oxygen Vacancies on TiO2(110)." Physical Review Letters 99(12):paper #126105. doi:10.1103/PhysRevLett.99.126105.
Zhang Y, J Jensen, G Possnert, DA Grove, IT Bae, and WJ Weber. 2007. "Stopping power measurements of He ions in Si and SiC by time-of-flight spectrometry." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 261(1-2):1180-1183. doi:10.1016/j.nimb.2007.04.276.
Zubkov T, RS Smith, TR Engstrom, and BD Kay. 2007. "Adsorption, Desorption, and Diffusion of Nitrogen in a Model Nanoporous Material: I. Surface Limited Desorption Kinetics in Amorphous Solid Water." Journal of Chemical Physics 127(18):Art. No. 184707. doi:10.1063/1.2790432.
Zubkov T, RS Smith, TR Engstrom, and BD Kay. 2007. "Adsorption, Desorption, and Diffusion of Nitrogen in a Model Nanoporous Material: II. Diffusion Limited Kinetics in Amorphous Solid Water." Journal of Chemical Physics 127(14):Art. No. 184708. doi:10.1063/1.2790433.
Yang Z, O Hadjar, and J Laskin. 2007. "Effect of the Surface Morphology on the Energy Transfer in Ion-Surface Collisions." International Journal of Mass Spectrometry 265(2-3):124-129.
Yao C, Y Shin, LQ Wang, CF Windisch, JR, WD Samuels, BW Arey, CM Wang, WM Risen Jr., and GJ Exarhos. 2007. "Hydrothermal Dehydration of Aqueous Fructose Solutions in a Closed System." Journal of Physical Chemistry C 111(42):15141-15145. doi:10.1021/jp074188l.
Yongsunthon R, V Fowler, Jr., BH Lower, FP Vellano, E Alexander, LB Reller, GR Corey, and SK Lower. 2007. "Correlation between fundamental binding forces and clinical prognosis of Staphylococcus aureus infections of medical implants." Langmuir 23(5):2289-2292.
2006
Alvarez J, JH Futrell, and J Laskin. 2006. "Soft-Landing of Peptides onto Self-Assembled Monolayer Surfaces." Journal of Physical Chemistry A 110(4):1678-1687. doi:10.1021/jp0555044.
Bagus P, and ES Ilton. 2006. "Effects of Covalency on the p-Shell Photoemission of Transition Metals: MnO." Physical Review. B, Condensed Matter 73(15):155110.
Bagus P, C Woll, and ES Ilton. 2006. "A Definitive Analysis of the Rydberg and Valence Anti-bonding Character of States in the O K-edge of H2O." Chemical Physics Letters 428(1-3):207-212. doi:10.1016/j.cplett.2006.07.030.
Beck KM, M Henyk, CM Wang, PE Trevisanutto, P Sushko, WP Hess, and AL Shluger. 2006. "Site-Specific Laser Modification of MgO nanoclusters: Towards Atomic-Scale Surface Structuring." Physical Review. B, Condensed Matter 74:Art. No. 045404.
Blake TA and SS Xantheas. 2006. "Structure, vibrational spectrum, and ring puckering barrier of cyclobutane." Journal of Physical Chemistry A 110(35):10487-10494.
Boily J-F. 2006. "Molecular-level thermodynamic models for the origin and distribution of charge at the metal oxide/water interface." Chapter 10 in Surface Complexation Modelling, ed.: J Lützenkirchen. Elsevier, Amsterdam.
Boily J-F., Szányi J and Felmy AR. 2006. "A combined FTIR and TPD study on the bulk and surface dehydroxylation and decarbonation of synthetic goethite." Geochimica et Cosmochimica Acta 70(14):3613-3624.
Bulusu S, S Yoo, E Apra, S Xantheas, and XC Zeng. 2006. "Lowest-energy structures of water clusters (H2O)11 and (H2O)13." Journal of Physical Chemistry A 110(42):11781-11784.
Bushaw BA, W Nortershauser, GWF Drake, and HJ Kluge. 2007. "Ionization Energy of Li-6,Li-7 Determined by Triple-Resonance Laser Spectroscopy." Physical Review. A. 75(5):052503. doi:10.1103/PhysRevA.75.052503,
Bushaw BA, S Raeder, SL Ziegler, and K Wendt. 2007. "Triple-Resonance Autoionization of Uranium Optimized for Diode Laser Excitation." Spectrochimica Acta. Part B, Atomic Spectroscopy 62(5):485-491. doi:10.1016/j.sab.2007.04.015.
Bylaska EJ, K Tsemekhman, and F Gao. 2006. "New Development of Self-Interaction Corrected DFT for Extended Systems Applied to the Calculation of Native Defects in 3C-SiC." Physica Scripta T124:86-90.
Cai Y, AN Zelenyuk, and DG Imre. 2006. "A High Resolution Study of the Effect of Morphology on the Mass Spectra of Single PSL Particles with Na-Containing Layers and Nodules." Aerosol Science and Technology 40(12):1111-1122. doi:10.1080/02786820601001677.
Chambers SA, TC Droubay, CM Wang, KM Rosso, SM Heald, SA Schwartz, KR Kittilstved, and DR Gamelin. 2006. "Ferromagnetism in Oxide Semiconductors." Materials Today 9(11):28-35.
Chambers SA. 2006. "Ferromagnetism in Doped Thin-Film Oxide and Nitride Semiconductors and Dielectrics." Surface Science Reports 61(8):345-381. doi:10.1016/j.surfrep.2006.05.001.
Chang TM and LX Dang. 2006. "Recent advances in molecular simulations of ion solvation at liquid interfaces." Chemical Reviews 106(4):1305-1322.
Chartier A, JP Crocombette, C Mels, WJ Weber, and LR Corrales. 2006. "Radiation effects in lanthanum pyrozircoiriate." Nuclear Instruments Methods in Physics Research Section B 250:17-23.
Corrales LR, and R Devanathan. 2006. "Characterization of Energy Conservation in Primary Knock-On Atom Cascades: Ballistic Phase Effects on Variable Time Steps." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 250(1-2):6-11. doi:10.1016/j.nimb.2006.04.075.
Corrales LR and JC Du. 2006. "Characterization of ion distributions near the surface of sodium-containing and sodium-depleted calcium aluminosilicate melts." Journal of the American Ceramic Society 89(1):36-41.
Crocombette JP, A Chartier, and WJ Weber. 2006. "Atomistic Simulation of Amorphization Thermokinetics in Lanthanum Pyrozirconate." Applied Physics Letters 88(5):051912 (3). doi:10.1063/1.2171651.
Dang LX, TM Chang, M Roeselova, BC Garrett, and DJ Tobias. 2006. "On NO3--H2O interactions in aqueous solutions and at interfaces." Journal of Chemical Physics 124(6):066101.
Dang LX, GK Schenter, VA Glezakou, and JL Fulton. 2006. "Molecular simulation analysis and X-ray absorption measurement of Ca2+, K+ and Cl- ions in solution." Journal of Physical Chemistry B 110(47):23644-23654.
Devanathan R, LR Corrales, WJ Weber, A Chartier, and C Meis. 2006. "Molecular Dynamics Simulation of Energetic Uranium Recoil Damage in Zircon." Molecular Simulation 32(12-13):1069-1077.
Devanathan R, LR Corrales, WJ Weber, A Chartier, and C Meis. 2006. "Atomistic Simulation of Collision Cascades in Zircon." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 250(1-2):46-49. doi:10.1016/j.nimb.2006.04.109.
Dohnalek Z, J Kim, OA Bondarchuk, JM White, and BD Kay. 2006. "Physisorption of N2, O2, and CO on Fully Oxidized TiO2(110)." Journal of Physical Chemistry B 110(12):6229-6235. doi:10.1021/jp0564905.
Dohnalek Z, J Kim, and BD Kay. 2006. "Growth of Epitaxial Thin Pd(111) Films on Pt(111) and Oxygen-Terminated FeO(111) Surfaces." Surface Science 600(17):3461-3471. doi:10.1016/j.susc.2006.06.036.
Du JC and LR Corrales. 2006. "Structure, dynamics, and electronic properties of lithium disilicate melt and glass." Journal of Chemical Physics 125(11):114702.
Du JC and LR Corrales. 2006. "Compositional dependence of the first sharp diffraction peaks in alkali silicate glasses: A molecular dynamics study." Journal of Non-Crystalline Solids 352(30-31):3255-3269.
Du JC and LR Corrales. 2006. "Characterization of the structural and electronic properties of crystalline lithium silicates." Journal of Physical Chemistry B 110(45):22346-22352.
Du JC, R Devanathan, LR Corrales, WJ Weber, and AN Cormack. 2006. "Short- and medium-range structure of amorphous zircon from molecular dynamics simulations." Physical Review B 74(21):214204.
Du S, JS Francisco, GK Schenter, TD Iordanov, BC Garrett, M Dupuis, and J Li. 2006. "The OH radical - H2O molecular interaction potential." Journal of Chemical Physics 124(22):224318.
Fanourgakis GS, GK Schenter, and SS Xantheas. 2006. "A quantitative account of quantum effects in liquid water." Journal of Chemical Physics 125(14):141102.
Fanourgakis GS and SS Xantheas. 2006. "The bend angle of water in ice Ih and liquid water: The significance of implementing the nonlinear monomer dipole moment surface in classical interaction potentials." Journal of Chemical Physics 124(17):174504.
Fanourgakis GS and SS Xantheas. 2006. "The flexible, polarizable, thole-type interaction potential for water (TTM2-F) revisited." Journal of Physical Chemistry A 110(11):4100-4106.
Fernandez FM, VH Wysocki, JH Futrell, and J Laskin. 2006. "Protein Identification Via Surface-Induced Dissociation in an FT-ICR Mass Spectrometer and a Patchwork Sequencing Approach." Journal of the American Society for Mass Spectrometry 17(5):700-709.
Fu Y, J Laskin, and LS Wang. 2006. "Collision Induced Dissociation of [4Fe-4S] Cubane Cluster Complexes: [Fe4S4C14-x(SC2H5)x]2-/1- (x=0-4)." International Journal of Mass Spectrometry 255-256:102-110. doi:10.1016/j.ijms.2005.12.009.
Fulton JL, Y Chen, SM Heald, and M Balasubramanian. 2006. "Hydration and contact ion pairing of Ca2+ with Cl- in supercritical aqueous solution." Journal of Chemical Physics 125(9):094507. doi:10.1063/1.2346548.
Fulton JL, DW Matson, KH Pecher, JE Amonette, and JC Linehan. 2006. "Metal-based Nanoparticle Synthesis from the Rapid Expansion of Carbon Dioxide Solutions." Journal of Nanoscience and Nanotechnology 6(2):562-567.
Furuhama A, M Dupuis, and K Hirao. 2006. "Reactions associated with ionization in water: A direct ab initio dynamics study of ionization in (H2O)17." Journal of Chemical Physics 124(16):164310.
Fu Y, J Laskin, and LS Wang. 2006. "Collision Induced Dissociation of [4Fe-4S] Cubane Cluster Complexes: [Fe4S4C14-x(SC2H5)x]2-/1- (x=0-4)." International Journal of Mass Spectrometry 255-256:102-110. doi:10.1016/j.ijms.2005.12.009.
Gao F, R Devanathan, T Oda, and WJ Weber. 2006. "Development of Partial-Charge Potential for GaN." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 250(1-2):50-53. doi:10.1016/j.nimb.2006.04.082.
Gao F, R Devanathan, Y Zhang, M Posselt, and WJ Weber. 2006. "Atomic-Level Simulation of Epitaxial Recrystallization and Phase Transformation in SiC." Journal of Materials Research 21(6):1420-1426. doi:10.1557/JMR.2006.0176.
Gao F, Y Zhang, M Posselt, and WJ Weber. 2006. "Atomic-Level Simulations of Epitaxial Recrystallization and Amorphous-to-Crystalline Transition in 4H-SiC." Physical Review. B, Condensed Matter 74(10):104108, 1-9. doi:10.1103/PhysRevB.74.104108.
Garrett BC, GK Schenter, and A Morita. 2006. "Molecular simulations of the transport of molecules across the liquid/vapor interface of water." Chemical Reviews 106(4):1355-1374.
Glezakou VA, YS Chen, JL Fulton, GK Schenter, and LX Dang. 2006. "Electronic structure, statistical mechanical simulations, and EXAFS spectroscopy of aqueous potassium." Theoretical Chemistry Accounts 115(2-3):86-99.
Henry MC, and CR Yonker. 2006. "Supercritical Fluid Chromatography, Pressurized Liquid Extraction and Supercritical Fluid Extraction." Analytical Chemistry 78(12):3909-3915.
Henry MC, and CR Yonker. 2006. "Bronsted Acid Catalyzed Dehydration of Neat Supercritical tert-Butanol in a Capillary Micro-Reactor." Journal of Supercritical Fluids 37:102-106. doi:10.1016/j.supflu.2005.08.006.
Hofft O, A Borodin, U Kahnert, V Kempter, LX Dang, and P Jungwirth. 2006. "Surface segregation of dissolved salt ions." Journal of Physical Chemistry B 110(24):11971-11976.
Huo Q, J Liu, LQ Wang, Y Jiang, TN Lambert, and E Fang. 2006. "A New Class of Silica Crosslinked Micellar Core-Shell /nanoparticles." Journal of the American Chemical Society 128(19):6447-6453. doi:10.1021/ja060367p.
Ilton ES, SM Heald, SC Smith, D Elbert, and C Liu. 2006. "Reduction of Uranyl in the Interlayer Region of Low Iron Micas Under Anoxic and Aerobic Conditions." Environmental Science and Technology 40(16):5003-5009.
Iordanov TD, GK Schenter, and BC Garrett. 2006. "Sensitivity analysis of thermodynamic properties of liquid water: A general approach to improve empirical potentials." Journal of Physical Chemistry A 110(2):762-771.
Jiang W, V Shutthanandan, Y Zhang, S Thevuthasan, WJ Weber, and GJ Exarhos. 2006. "Hydrogen behavior in Mg+-implanted graphite." Journal of Materials Research 21(4):811-815. doi:10.1557/JMR.2006.0121.
Jiang W, and WJ Weber. 2006. "Effect of irradiation temperature on dynamic recovery in gallium nitride." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 242(1-2):431-433.
Jiang W, WJ Weber, JS Young, LA Boatner, J Lian, L Wang, and RC Ewing. 2006. "Irradiation-induced nanostructures in cadmium niobate pyrochlores." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 250(1-2):188-191.
Jiang W, Y Zhang, V Shutthanandan, S Thevuthasan, and WJ Weber. 2006. "Temperature response of 13C atoms in amorphized 6H-SiC." Applied Physics Letters 89(26):Art. No. 261902. doi:10.1063/1.2422892.
Jiang W, Y Zhang, WJ Weber, J Lian, and RC Ewing. 2006. "Direct evidence of N aggregation and diffusion in Au+ irradiated GaN." Applied Physics Letters 89(2):021903-1-3.
Joly AG, M Henyk, KM Beck, PE Trevisanutto, PV Sushko, WP Hess, and AL Shluger. 2006. "Probing Electron Transfer Dynamics at MgO Surfaces by Mg-Atom Desorption." Journal of Physical Chemistry B 110(37):18093-18096. doi:10.1021/jp064092b.
Joly AG, JR Williams, SA Chambers, G Xiong, WP Hess, and DM Laman. 2006. "Carrier Dynamics in a-Fe2O3 (0001) Thin Films and Single Crystals Probed by Femtosecond Transient Absorption and Reflectivity." Journal of Applied Physics 99(5):Art. No. 053521.
Kaspar TC, TC Droubay, V Shutthanandan, SM Heald, CM Wang, DE McCready, S Thevuthasan, JD Bryan, DR Gamelin, AJ Kellock, MF Toney, X Hong, C Ahn, and SA Chambers. 2006. "Ferromagnetism and structure of epitaxial Cr-doped anatase TiO2 thin films." Physical Review. B, Condensed Matter and Materials Physics 73(15):155327 (12 p.). doi:10.1103/PhysRevB.73.155327.
Kaspar TC, TC Droubay, DE McCready, P Nachimuthu, SM Heald, CM Wang, AS Lea, V Shutthanandan, SA Chambers, and MF Toney. 2006. "Magnetic Properties of Epitaxial Co-doped Anatase TiO2 Thin Films with Excellent Structural Quality." Journal of Vacuum Science and Technology B--Microelectronics and Nanometer Structures 24(4):2012-2017. doi:10.1116/1.2216723.
Kathmann SM. 2006. "Understanding the chemical physics of nucleation." Theoretical Chemistry Accounts 116(1-3):169-182. doi:10.1007/s00214-005-0018-8.
Kim J, H Jia, CW Lee, S Chung, JH Kwak, Y Shin, A Dohnalkova, BG Kim, P Wang, and JW Grate. 2006. "Single Enzyme Nanoparticles in Nanoporous Silica: A Heirachical Approach to Enzyme Stabilization and Immobilization." Enzyme and Microbial Technology 39:474-480.
Kimmel GA, NG Petrik, Z Dohnalek, and BD Kay. 2006. "Layer-by-Layer Growth of Thin Amorphous Solid Water Films on Pt(111) and Pd(111)." Journal of Chemical Physics 125(4):Art. No. 044713. doi:10.1063/1.2218844.
Kittilstved KR, DA Schwartz, AC Tuan, SM Heald, SA Chambers, and DR Gamelin. 2006. "Direct kinetic correlation of carriers and ferromagnetism in Co2+ : ZnO." Physical Review Letters 97:037203-1 - 037203-4. doi:10.1103/PhysRevLett.97.037203.
Laskin J. 2006."Energetics and Dynamics of Protonated Leucine Enkephalin from Time-and Energy-Resolved Surface-Induced Dissociation Studies," Journal of Physical Chemistry A 110(27):8554-8562.
Laskin J. 2006. "Energy and Entropy Effects in the Gas-Phase Dissociation of Peptides and Proteins." In Principles of Mass Spectrometry Applied to Biomolecules: Wiley-Interscience Series on Mass Spectrometry, ed. J. Laskin and C. Lifshitz, pp. 619-666. John Wiley & Sons, Hoboken, NJ.
Laskin J, TH Bailey, and JH Futrell. 2006. "Mechanisms of Peptide Fragmentation from Time-and Energy-Resolved Surface-Induced Dissociation Studies: Dissociation of Angiotensin Analogs." International Journal of Mass Spectrometry 249-250:462-472.
Laskin J, P Wang, and O Hadjar. 2008. "Soft-Landing of Peptide Ions Onto Self-Assembled Monolayer Surfaces: an Overview." Physical Chemistry Chemical Physics. PCCP 10(8):1079-1090. doi:10.1039/b712710c
Lei C, Y Shin, JK Magnuson, GE Fryxell, LL Lasure, DC Elliott, J Liu, and EJ Ackerman. 2006. "Characterization of Functionalized Nanoporous Supports for Protein Confinement." Nanotechnology 17(22):5531-5538. doi:10.1088/0957-4484/17/22/001.
Levy, M Pearson, E Prime, VL Ryjkov, A Wojtaszek, ZC Yan, and C Zimmerman. 2006. "Nuclear Charge Radii of 9,11Li: The Influence of Halo Neutrons." Physical Review Letters 96(3):033002. doi:10.1103/PhysRevLett.96.033002.
Lian J, WJ Weber, W Jiang, L Wang, LA Boatner, and RC Ewing. 2006. "Radiation-Induced Effects in Pyrochlore and Nanoscale Materials Engineering." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 250(1-2):128-136. doi:10.1016/j.nimb.2006.04.157.
Lloyd JA, JM Spraggins, MV Johnston, and J Laskin. 2006. "Peptide Ozonolysis: Product Structures and Relative Reactivities for Oxidation of Tyrosine and Histidine Residues." Journal of the American Society for Mass Spectrometry 17(9):1289-1298. doi:10.1016/j.jasms.2006.05.009.
Mattigod SV, BP McGrail, DE McCready, LQ Wang, KE Parker, and JS Young. 2006. "Synthesis and Structure of Perrhenate Sodalite." Microporous and Mesoporous Materials 91(1-3):139-144.
Minard KR, VV Vishwanathan, PD Majors, LQ Wang, and PC Rieke. 2006. "Magnetic Resonance Imaging (MRI) of PEM Dehydration and Gas Manifold Flooding During Continuous Fuel Cell Operation." Journal of Power Sources 161(2):856-863.
Nie JL, HY Xiao, X Zu, and F Gao. 2006. "First principles calculations on Na and K-adsorbed diamond(100) surface." Chemical Physics 326(2-3):308-314.
Nie JL, HY Xiao, X Zu, and F Gao. 2006. "First-principles study of Sb adsorption on Ag (110)(2×2)." Chemical Physics 326(2-3):583-588
Petrik NG, AG Kavetski, and GA Kimmel. 2006. "Electron-Stimulated Production of Molecular Oxygen in Amorphous Solid Water." Journal of Physical Chemistry B 110(6):2723-2731.
Petrik NG, AG Kavetski, and GA Kimmel. 2006. "Electron-Stimulated Production of Molecular Oxygen in Amorphous Solid Water on Pt(111): Precursor Transport Through the Hydrogen Bonding Network." Journal of Chemical Physics 125(12):Art. No. 124702.
Posselt M, F Gao, and WJ Weber. 2006. "Atomistic Simulations on the Thermal Stability of the Antisite Pair in 3C- and 4H-SiC." Physical Review. B, Condensed Matter 73(12):125206: 1-8. doi:10.1103/PhysRevB.73.125206.
Qi L, BI Lee, WD Samuels, GJ Exarhos, and SG Parker, Jr.. 2006. "Three-phase percolative silver-BaTiO3-epoxy nanocomposites with high dielectric constants." Journal of Applied Polymer Science 102:967-971. doi:10.1002/app.23739.
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Shutthanandan V, S Thevuthasan, TC Droubay, TC Kaspar, A Punnoose, J Hays, and SA Chambers. 2006. "Quantification of Dopant Concentrations in Diluted Magnetic Semiconductors using Ion Beam Techniques." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 249(1-2):402-405. doi:10.1016/j.nimb.2006.04.038.
Shutthanandan V, S Thevuthasan, TC Droubay, SM Heald, MH Engelhard, DE McCready, SA Chambers, P Nachimuthu, and BS Mun. 2006. "Synthesis of Room-Temperature Ferromagnetic Cr-doped TiO2(110) Rutile Single Crystals using Ion Implantation." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 242(1-2):198-200. doi:10.1016/j.nimb.2005.08.149.
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Tanimura K, E Inami, J Kanasaki, and WP Hess. 2006. "Two-Hole Localization Mechanism for Electron Bond Rupture of Surface Atoms by Laser-Induced Valence Excitation of Semiconductors." Physical Review. B, Condensed Matter and Materials Physics 74(3):Art. No. 035337. doi:10.1103/PhysRevB.74.035337.
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Van Ginhoven RM, A Chartier, C Meis, WJ Weber, and LR Corrales. 2006. "Theoretical Study of Helium Insertion and Diffusion in 3C-SiC." Journal of Nuclear Materials 348(1-2):51-59
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Wang CM, V Shutthanandan, Y Zhang, S Thevuthasan, LE Thomas, WJ Weber, and G Duscher. 2006. "Atomic level imaging of Au nanocluster dispersed in TiO2 and SrTiO3." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 242(1-2):380-382. doi:10.1016/j.nimb.2005.08.144.
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Wang XB, H Woo, LS Wang, B Minofar, and P Jungwirth. 2006. "Determination of the Electron Affinity of the Acetyloxyl Radical (CH3COO) by Low-Temperature Anion Photoelectron Spectroscopy and ab Initio Calculations." Journal of Physical Chemistry A 110(15):5047-5050. doi:10.1021/jp060138p.
Wang Z, X Zu, F Gao, and WJ Weber. 2006. "Atomistic Simulation of Brittle to Ductile Transition in GaN Nanotubes." Applied Physics Letters 89(24):243123. doi:10.1063/1.2405879.
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Xiong G, AG Joly, KM Beck, WP Hess, M Cai, SC Langford, and JT Dickinson. 2006. "In Situ Photoelectron Emission Microscopy of a Thermally Induced Martensitic Transformation in a CuZnAI Shape Memory Alloy." Applied Physics Letters 88(9):Art. No. 091910.
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Zhang Y, J Jensen, G Possnert, DA Grove, DE McCready, BW Arey, and WJ Weber. 2006. "Electronic Stopping Forces of Heavy Ions in Metal Oxides." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 249(1-2):18-21. doi:10.1016/j.nimb.2006.03.013.
Zhang Y, DE McCready, CM Wang, JS Young, MI Mckinley, HJ Whitlow, A Razpet, Gö Possnert, T Zhang, and Y Wu. 2006. "Formation of Cobalt Silicide Films by Ion Beam Deposition." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 242(1-2):602-604.
Zhang Y, CM Wang, MH Engelhard, and WJ Weber. 2006. "Irradiation behavior of SrTiO3 at temperatures close to the critical temperature for amorphization." Journal of Applied Physics 100(11):113533. doi:10.1063/1.2399932.
Zhang Y, WJ Weber, DA Grove, J Jensen, and G Possnert. 2006. "Electronic Stopping Powers for Heavy Ions in Niobium and Tantalum Pentoxides." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 250(1-2):62-65. doi:10.1016/j.nimb.2006.04.148.
Zhang Y, WJ Weber, A Razpet, and Gö Possnert. 2006. "Electronic Stopping Powers for Be, Ca and Ti in SiC." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 242(1-2):82-84.
Zhang Y, WJ Weber, V Shutthanandan, and S Thevuthasan. 2006. "Non-linear Damage Accumulation in Au-irradiated SrTiO3." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 251(1):127-132. doi:10.1016/j.nimb.2006.05.018.
Zhang Z, O Bondarchuk, BD Kay, JM White, and Z Dohnalek. 2006. "Imaging Water Dissociation on TiO2(110): Evidence for Inequivalent Geminate OH Groups," Journal of Physical Chemistry B 110:21840-21845, DOI: 10.1021/jp063619h.
Zhang Z, O Bondarchuk, JM White, BD Kay, and Z Dohnalek. 2006. "Imaging Adsorbate O-H Bond Cleavage: Methanol on TiO2(110)." Journal of the American Chemical Society 128(13):4198-4199. doi:10.1021/ja058466a.