Group Publications and Presentations
  Publications

    2011

  • S. Palchoudhury, W. An, Y. Xu, Y. Qin, Z. Zhang, N. Chopra, R. Holler, C. H. Turner, and Y. Bao, "Synthesis and growth mechanism of iron oxide nanowhiskers," Nano Letters 11, 1141-1146 (2011).

  • W. An, B. I. Dunlap, D. Gatewood, and C. H. Turner, "Catalytic activity of bimetallic nickel alloys for SOFC anode reactions from density-functional theory," Journal of Power Sources 196, 4724-4728 (2011).

    2010

  • B. Fu, W. An, C. H. Turner, and G. B. Thompson, "In situ thin film growth stresses during chemical ordering," Physical Review Letters 105, 096101 (2010).

  • W. An and C. H. Turner, "Linking carbon and boron-nitride nanotubes: Heterojunction energetics and band gap tuning," Journal of Physical Chemistry Letters 1, 2269-2273 (2010).

  • W. An, L. Wintzinger, C. H. Turner, and Y. Bao, "A combined computational/experimental study of fluorescent gold nanocluster complexes," Nano-LIFE 1, 133-143 (2010).

  • C. H. Turner, W. An, B. Dunlap, K. C. Lau, and X. Wang, "Atomistic modeling of solid oxide fuel cells," Annual Reports in Computational Chemistry 6, 201-234 (2010).

  • W. An and C. H. Turner, "Structural, electronic, and magnetic features of platinum alloy strings templated on a boron-doped carbon nanotube," Physical Review B 81, 205433 (2010).

  • L. Wintzinger, W. An, C. H. Turner, Y. Bao, "Synthesis and modeling of fluorescent gold nanoclusters," JOSHUA (non-peer-reviewed) 7, 24-27 (2010).

  • X. Wang, K.-C. Lau, C. H. Turner, and B. I. Dunlap, "Kinetic Monte Carlo simulation of the hydrogen-powered solid-oxide fuel cell," Journal of Power Sources 195, 4177-4184 (2010).

  • Y. Bao, W. An, C. H. Turner, K. M. Krishnan, "The critical role of surfactants in the growth of cobalt nanoparticles," Langmuir 26, 478-483 (2010).

  • S. Palchoudhury, Y. Xu, W. An, C. H. Turner and Y. Bao, "Platinum attachments on iron oxide nanoparticle surfaces," Journal of Applied Physics 107, 09B311 (2010).

    2009

  • W. An and C. H. Turner, "First-principles study of methane dehydrogenation on a bimetallic Cu/Ni(111) surface," Journal of Chemical Physics 131, 174702 (2009).

  • W. An and C. H. Turner, "Electronic structure calculations of gas adsorption on boron-doped carbon nanotubes sensitized with tungsten," Chemical Physics Letters 482, 274-280 (2009).

  • X. Wang, K. C. Lau, C. H. Turner, and B. I. Dunlap, "Kinetic Monte Carlo simulation of AC impedance on the cathode side of a solid oxide fuel cell," Journal of the Electrochemical Society 157, B90-B98 (2009).

  • W. An and C. H. Turner, "Transition-metal strings templated on boron-doped carbon nanotubes: A DFT investigation," Journal of Physical Chemistry C 113, 15346-15354 (2009).

  • N. Bao, L. Shen, W. An, P. Padhan, C. H. Turner, and A. Gupta, "Formation mechanism and shape control of monodisperse magnetic CoFe2O4 nanocrystals," Chemistry of Materials 21, 3458-3468 (2009).

  • C. K. Acharya, W. Li, Z. Liu, G. Kwon, C. H. Turner, A. M. Lane, D. Nikles, T. Klein, and M. Weaver, "Effect of boron doping in the carbon support on platinum nanoparticles and carbon corrosion," Journal of Power Sources 192, 324-329 (2009).

  • W. An and C. H. Turner, "Chemisorption of transition-metal atoms on boron- and nitrogen-doped carbon nanotubes: Energetics, geometric and electronic structures," Journal of Physical Chemistry C 113, 7069-7078 (2009).

  • K. C. Lau, C. H. Turner, and B. I. Dunlap, "Kinetic Monte Carlo simulation of O2- incorporation in the Yttria Stabilized Zirconia (YSZ) fuel cell," Chemical Physics Letters 471, 326-330 (2009).

  • Z. Hu, J. Shi, and C. H. Turner, "Molecular dynamics simulation of the Al2O3 film structure during atomic layer deposition," Molecular Simulation 35, 270-279 (2009).

    2008

  • C. K. Acharya and C. H. Turner, "CO oxidation with Pt(111) surfaces supported on pure and boron-doped carbon: A DFT investigation," Surf Sci 602, 3595-3602 (2008).

  • J. S. Burgess, C. K. Acharya , J. Lizarazo, N. Yancey, B. Flowers, G. Kwon, T. Klein, M. Weaver, A. M. Lane, C. H. Turner, and S. Street, "Boron-doped carbon powders formed at 1000°C and one atmosphere," Carbon 46, 1711-1717 (2008).

  • C. K. Acharya, D. I. Sullivan, and C. H. Turner, "Characterizing the interaction of Pt and PtRu clusters with boron-doped, nitrogen-doped, and activated carbon: DFT calculations and parameterization," J Phys Chem C 112, 13607-13622 (2008).

  • K. C. Lau, C. H. Turner, and B. I. Dunlap, "Kinetic Monte Carlo simulation of the Yttria Stabilized Zirconia (YSZ) fuel cell cathode," Solid State Ionics 179, 1912-1920 (2008).

  • C. H. Turner, J. K. Brennan, M. Lisal, W. R. Smith, J. K. Johnson, and K. E. Gubbins, "Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: A review," Mol Sim 117, 119-146 (2008).

    2007

  • C. K. Acharya and C. H. Turner, "Effect of an electric field on the adsorption of metal clusters on boron-doped carbon surfaces," J Phys Chem C 111, 14804-14812 (2007).

  • C. H. Turner, J. K. Brennan, M. Lisal, "Replica exchange for reactive Monte Carlo simulations," J Phys Chem C 111, 15706-15715 (2007).

  • C. Srivastava, J. Balasubramanian, C. H. Turner, J. M. Wiest, and G. B. Thompson, "Formation mechanism and composition distribution of FePt nanoparticles," J Appl Phys 102, 104310 (2007).

  • S. Dubey, K. Li, H. Bhandari, Z. Hu, C. H. Turner and T. M. Klein, "In situ ATR - FTIR spectroscopy of hafnium (IV) tert butoxide adsorption onto hydrogen terminated Si (100) and Si (111)," J Vac Sci Technol A 25, 1389-1394 (2007).

  • A. Clarke, C. McNaughton, V. Kapustin, Y. Shinozuka, S. Howell, J. Dibb, J. Zhou, B. Anderson, Eric Scheuer, V. Brekhovskikh, H. Turner, M. Pinkerton, "Biomass burning and pollution aerosol over North America: Organic components and their influence on spectral optical properties and humidification response," JGR - Atmospheres 112, D12S18 (2007).

  • Z. Hu and C. H. Turner, "The oxygen incorporation mechanism during the atomic layer deposition of Al2O3 onto H-passivated Si(100)-2x1," J Phys Chem C  111, 5756-5759 (2007).

  • Z. Hu and C. H. Turner, "Atomic layer deposition of TiO2 from TiI4 and H2O onto SiO2 surfaces: Ab initio calculations of the initial reaction mechanisms," J Am Chem Soc 129, 3863-3878 (2007).

  • C. H. Turner, "Monte Carlo simulation of equilibrium reactions at modified vapor-liquid interfaces," Langmuir 23, 2525-2530 (2007).

    2006

  • C. K. Acharya and C. H. Turner, "Stabilization of platinum clusters by substitutional boron dopants in carbon supports," J Phys Chem B (letter) 110, 17706-17710 (2006).

  • Z. Hu and C. H. Turner, "Initial surface reactions of TiO2 atomic layer deposition onto SiO2 surfaces: density functional theory calculations," J Phys Chem B 110, 8337-8347 (2006).

  • Y. Park and C. H. Turner, "Does solvent density play a role in the keto-enol tautomerization of acetylacetone?" J Supercrit Fluid 37, 201-208 (2006).

    2005

  • C. H. Turner, "Monte Carlo simulation of equilibrium reactions at vapor-liquid interfaces," J Phys Chem B 109, 23588-23595 (2005).

  • E. E. Santiso, A. M. George, C. H. Turner, M. K. Kostov, K. E. Gubbins, M. Buongiorno-Nardelli, M. Sliwinska-Bartkowiak, "Adsorption and catalysis: the effect of confinement on chemical reactions," Appl Surf Sci, 252, 766-777 (2005).

    2004

  • C. H. Turner, "Monte Carlo simulation of formic acid dimerization in a carbon dioxide solvent," J Phys Chem B 108, 11716-11721 (2004).

    2003

  • C. H. Turner and K. E. Gubbins, "Supercritical clustering and selective confinement effects on an equilibrium-limited esterification reaction," J Chem Phys 119, 6057-6067 (2003).

    2002

  • C. H. Turner, J. K. Brennan, J. Pikunic, and K. E. Gubbins, "Effect of confinement in heterogeneous carbon micropores on chemical reactions," Appl Surf Sci 296, 366-374 (2002).

  • C. H. Turner, J. K. Brennan, J. K. Johnson, and K. E. Gubbins, "Effect of confinement by porous materials on chemical reaction kinetics," J Chem Phys 116, 2138-2148 (2002).

  • C. H. Turner and K. E. Gubbins, "Chemical reaction equilibria in carbon micropores from Monte Carlo simulation: 2NO=(NO)2 and N2+3H2=2NH3," Fundamentals of Adsorption 7, ed. K. Kaneko, (2002).

    2001

  • C. H. Turner, J. Pikunic, and K. E. Gubbins, "Influence of chemical and physical surface heterogeneity on chemical reaction equilibria in carbon micropores," Mol Phys 99, 1991-2001 (2001).

  • C. H. Turner, J. K. Johnson, and K. E. Gubbins, "Effect of confinement on chemical reaction equilibria: The reactions 2NO=(NO)2 and N2+3H2=2NH3 in carbon micropores," J Chem Phys 114, 1851-1859 (2001).

  • C. H. Turner, J. K. Brennan, J. K. Johnson, and K. E. Gubbins, "Effect of confinement on chemical reaction equilibrium," Adsorption Science and Technology, ed. D. D. Do, World Scientific, Singapore (2001).

  Presentations

  • W. An and C. H. Turner, "DFT Investigation of Transition-metal Monatomic Strings Anchored on Boron-doped Carbon Nanotubes" MRS Spring Meeting, April 2009 (San Francisco, CA).

  • W. An and C. H. Turner, "Architecture of transition metal monatomic strings on boron-doped carbon nanotubes" 237th ACS National Meeting, March 2009 (Salt Lake City, UT).

  • C. H. Turner, "Simulating Stimulating Interfaces: Applications in Adsorption and Catalysis" (invited) 237th ACS National Meeting, March 2009 (Salt Lake City, UT).

  • C. H. Turner and W. An, "Transition Metal Interactions with Boron-Doped Carbon Nanotubes: Energetic, Electronic, and Magnetic Properties," Zing Computational Chemistry Conference, March 2009 (Antigua and Barbuda).

  • C. H. Turner, "Designing Fuel Cell Materials with Atomistic Computational Approaches," (invited) Vancouver to Northeast USA Fuel Cell and Hydrogen Cluster Connection Workshop, February 2009 (Vancouver, B.C.).

  • C. H. Turner, K.-C. Lau, and B. I. Dunlap, "Frequency-response analysis of a solid-oxide fuel cell cathodes," AIChE Annual Meeting, November 2008 (Philadelphia, PA).

  • C. K. Acharya, W. An, and C. H. Turner, "Catalytic and electrochemical applications of doped carbon supports: Interactions with metal nanoparticles," DOE-EPSCoR Annual Meeting, July 2008 (Oak Ridge National Lab, TN).

  • C. K. Acharya and C. H. Turner, "Stability and Activity of Pt Nanoparticles on Pure and Boron-Doped Carbon," 213th Electrochem. Soc. Meeting, May 2008 (Phoneix, AZ).

  • C. H. Turner, K.-C. Lau, and B. I. Dunlap, "Atomistic Simulation of the Oxygen Reduction Reaction at a Solid-Oxide Fuel Cell Interface," 213th Electrochem. Soc. Meeting, May 2008 (Phoneix, AZ).

  • C. Srivastava, J. Balasubramanian, G. Thompson, C. H. Turner, and J. M. Wiest, "Composition evolution during FePt nanoparticle synthesis ," 2008 TMS Annual Meeting & Exhibition, March 2008 (New Orleans, LA).

  • C. K. Acharya and C. H. Turner, "Effect of substitutional boron defects in carbon on The stability and activity of Pt nanoparticles," AIChE Annual Meeting, November 2007 (Salt Lake City, UT).

  • C. K. Acharya and C. H. Turner, "Characterization Of boron-doped carbon synthesized under atmospheric conditions and its influence on Pt nanoparticles," AIChE Annual Meeting, November 2007 (Salt Lake City, UT).

  • C. K. Acharya and C. H. Turner, "Theoretical/experimental investigation of the stability and activity of Pt nanoparticles on pure and boron-doped carbon," AIChE Annual Meeting, November 2007 (Salt Lake City, UT).

  • C. K. Acharya and C. H. Turner, "DFT investigation on the stability of Pt clusters on carbon supports," AIChE Annual Meeting, November 2007 (Salt Lake City, UT).

  • C. H. Turner, J. K. Brennan, and M. Lisal, "Replica exchange for reactive Monte Carlo simulations," AIChE Annual Meeting, November 2007 (Salt Lake City, UT).

  • Z. Hu and C. H. Turner, "Multi-Scale Simulation of High-? Gate Dielectrics Deposited by Atomic Layer Deposition," AVS 54th International Symposium and Exhibition, October 2007 (Seattle, WA).

  • C. K. Acharya, G. Kwon, Z. Liu, T. M. Klein, D. E. Nikles, A. M. Lane, and C. H. Turner, "Investigation of the stability and activity of Pt nanoparticles on pure and boron-doped carbon," Gordon Research Conference, July 2007 (Seattle, WA).

  • C. Srivastava, H. G. Bagaria, J. Balasubramanian, D. E. Nikles, D. T. Johnson, C.H. Turner, J. M. Wiest and G. B. Thompson, "Investigation of Compositional Distributions during the Chemical Synthesis of FePt Nanoparticles," Microscopy & Microanalysis 2007, August 2007 (Ft. Lauderdale, FL).

  • Z. Hu and C. H. Turner, "DFT calculations of the atomic layer deposition growth mechanisms of high-k gate dielectric oxides," AIChE Annual Meeting, November 2006 (San Francisco, CA).

  • C. H. Turner, "Monte Carlo simulation of chemical reaction equilibria at modified vapor-liquid interfaces," AIChE Annual Meeting, November 2006 (San Francisco, CA).

  • C. K. Acharya and C. H. Turner, "Stabilization of platinum nanoparticles by substitutional boron dopants in carbon supports," AIChE Annual Meeting, November 2006 (San Francisco, CA).

  • M. Accomando and C. H. Turner, "Monte Carlo simulations of equilibrium reactions involving charge separation at a vapor-liquid interface," AIChE Annual Meeting, November 2006 (San Francisco, CA).

  • C. K. Acharya and C. H. Turner, "Carbon monoxide oxidation on platinum clusters adsorbed on pristine and boron-doped carbon supports: a DFT investigation," AIChE Annual Meeting, November 2006 (San Francisco, CA).

  • Z. Hu and C. H. Turner, "Ab initio calculations of the initial reaction mechanisms for TiO2 atomic layer deposition onto SiO2 surfaces," AIChE Annual Meeting, November 2006 (San Francisco, CA).

  • C. H. Turner, "Monte Carlo Simulation of Equilibrium Reactions at Vapor-Liquid Interfaces," AIChE Annual Meeting, November 2005 (Cincinnati, OH).

  • C. K. Acharya and C. H. Turner, "DFT Investigation of Platinum Nanoparticles on Graphite," AIChE Annual Meeting, November 2005 (Cincinnati, OH).

  • Z. Hu and C. H. Turner, "DFT Calculations of TiO2 Atomic Layer Deposition," AIChE Annual Meeting, November 2005 (Cincinnati, OH).

  • C. H. Turner, G. Chen, B. Anderson, A. Clarke, J. H. Crawford, L. Thornhill, Y. Shinozuka, R. Ferrare, "Characterization of North American aerosols observed during INTEX-NA", ICARTT, August 2005 (Durham, NH).

  • C. H. Turner, G. Chen, J. H. Crawford, and N. Blake, "Characterization of airmass plumes observed during INTEX-NA", ICARTT, August 2005 (Durham, NH).

  • C. H. Turner, "Monte Carlo simulation of complex reaction equilibria at liquid-vapor interfaces", ACS National Meeting, March 2005 (San Diego, CA).

  • C. H. Turner, "Simulation of formic acid dimerization equilibrium in a carbon dioxide solvent", AIChE Annual Meeting, November 2004 (Austin, TX).

  • C. H. Turner, "Controlling reactivity within nanoporous carbons: Monte Carlo simulations", Gordon Research Conference on Computational Chemistry, 2004 (Plymouth, NH).

  • C. H. Turner, "Nanocarbon: theory and simulation", DOE EPSCoR Meeting, Argonne National Labs, 2004 (Argonne, IL).

  • C. H. Turner, J. K. Brennan, and K. E. Gubbins, "Chemical reaction kinetics in non-ideal environments predicted from Reactive Monte Carlo simulations: the reaction 2HI=>H2+I2." AIChE Annual Meeting. November, 2001 (Reno, NV).

  • C. H. Turner, J. P. Pikunic, and K. E. Gubbins, "Enhancement of the ammonia synthesis reaction in heterogeneous microporous carbon models predicted from Monte Carlo simulation." AIChE Annual Meeting. November, 2001 (Reno, NV).

  • C. H. Turner, J. K. Brennan, J. P. Pikunic, and K. E. Gubbins, "Simulation of chemical reaction equilibria in heterogeneous carbon micropores." Fourth International Symposium: Effects of Surface Heterogeneity in Adsorption and Catalysis on Solids. August, 2001 (Krakow, Poland).

  • C. H. Turner and K. E. Gubbins, "Chemical reaction equilibria in carbon micropores from Monte Carlo simulation: 2NO=(NO)2 and N2+3H2=2NH3.'' Fundamentals of Adsorption 7. May, 2001 (Nagasaki, Japan).

  • J. K. Brennan, C. H. Turner, and K. E. Gubbins, "Transport and reaction in heterogeneous and porous media.'' AIChE Annual Meeting. November, 2000 (Los Angeles, CA).

  • J. K. Brennan, C. H. Turner, and K. E. Gubbins, "Transport and reaction in heterogeneous and porous media.'' AIChE Annual Meeting. November, 2000 (Los Angeles, CA).

  • C. H. Turner, J. P. Pikunic, and K. E. Gubbins, "Monte Carlo predictions of chemical reaction equilibria in realistic activated carbon models.'' AIChE Annual Meeting. November, 2000 (Los Angeles, CA).

  • C. H. Turner, J. K. Johnson, J. K. Brennan, and K. E. Gubbins, "Effect of confinement on chemical reaction equilibrium.'' 2nd Pacific Basin Conference on Adsorption Science and Technology. May, 2000 (Brisbane, Australia).

  • C. H. Turner, J. K. Johnson, and K. E. Gubbins, "Molecular modeling of chemical reaction equilibria in narrow pores; effects of confinement on equilibrium yield.'' AIChE Annual Meeting. November, 1999 (Dallas, TX).

  • C. H. Turner and K. E. Gubbins, "Molecular modeling of chemical reaction equilibria in pores; effects of confinement on equilibrium yield.'' 24th Biennial Conference on Carbon. July, 1999 (Charleston, SC).