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Publications

Published research from EMSL user projects is available on this Publications page. Publications are searchable by citation and abstract title.

Application of the condensed Fukui function to predict reactivity in core–shell transition metal nanoparticles

Allison TC, and YJ Tong. 2012. "Application of the Condensed Fukui Function to Predict Reactivity in Core–Shell Transition Metal Nanoparticles." Electrochimica Acta 101:334-340. doi:10.1016/j.electacta.2012.12.072
Related Projects: 44720

Soft-Landing of Peptides onto Self-Assembled Monolayer Surfaces

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
Related Projects: 19594

Hydrogen species motion in piezoelectrics: A quasi-elastic neutron scattering study

Alvine KJ, M Tyagi, C Brown, TJ Udovic, TJ Jenkins, and SG Pitman. 2011. "Hydrogen Species Motion in Piezoelectrics: A Quasi-Elastic Neutron Scattering Study." PNNL-SA-83365, Pacific Northwest National Laboratory, Richland, WA. doi:10.1063/1.3691114
Related Projects: 37994, 43091, 19201

Pb nanowire formation on Al/lead zirconate titanate surfaces in high-pressure hydrogen

Alvine KJ, V Shutthanandan, BW Arey, CM Wang, WD Bennett, and SG Pitman. 2012. "Pb nanowire formation on Al/lead zirconate titanate surfaces in high-pressure hydrogen." Journal of Applied Physics 112(1):Article No. 013533. doi:10.1063/1.4731721
Related Projects: 43091, 37994, 19201

A model for structure and thermodynamics of ssDNA and dsDNA near a surface: A coarse grained approach

Ambia Garrido J, A Vainrub, and BM Pettitt. 2010. "A Model for Structure and Thermodynamics of ssDNA and dsDNA Near a Surface: A Coarse Grained Approach." Computer Physics Communications 181:2001-2007. doi:10.1016/j.cpc.2010.08.029
Related Projects: 34896

Free energy considerations for nucleic acids with dangling ends near a surface: a coarse grained approach

Ambia Garrido J, A Vainrub, and BM Pettitt. 2011. "Free Energy Considerations for Nucleic Acids with Dangling Ends Near a Surface: a Coarse Grained Approach." Journal of Physics. Condensed Matter 23(32):325101. doi:10.1088/0953-8984/23/32/325101
Related Projects: 34896

Signatures for Mass Spectrometry Data Quality

Amidan BG, DJ Orton, BL Lamarche, ME Monroe, RJ Moore, RD Smith, LH Sego, SH Payne, and MF Tardiff. 2014. "Signatures for Mass Spectrometry Data Quality." Journal of Proteome Research. doi:10.1021/pr401143e
Related Projects: 47418

Cell‐Type‐Specific Proteomics Analysis of a Small Number of Plant Cells by Integrating Laser Capture Microdissection with a Nanodroplet Sample Processing Platform

Amir H. Ahkami, Vimal K. Balasubramanian, Eduardo Blumwald, William B. Chrisler, Ryan T. Kelly, Yiran Liang, Ljiljana Pasa‐Tolic, Samuel O. Purvine, C. Neal Stewart, Ying Zhu. 2021. "Cell‐Type‐Specific Proteomics Analysis of a Small Number of Plant Cells by Integrating Laser Capture Microdissection with a Nanodroplet Sample Processing Platform." Current Protocols 1 (5) 10.1002/cpz1.153
Related Projects: 50407, 51688, 51688, 50407, 51688, 51688, 50407

Understanding the Nature and Activity of Supported Platinum Catalysts for the Water–Gas Shift Reaction: From Metallic Nanoclusters to Alkali-Stabilized Single-Atom Cations

Ammal S., and A. Heyden. 2019. "Understanding the Nature and Activity of Supported Platinum Catalysts for the Water-Gas Shift Reaction: From Metallic Nanoclusters to Alkali-Stabilized Single-Atom Cations." ACS Catalysis 9, no. 9:7721-7740. doi:10.1021/acscatal.9b01560
Related Projects: 49246, 50576

Modeling the noble metal/TiO2 (110) interface with hybrid DFT functionals: A periodic electrostatic embedded cluster model study

Ammal SC, and A Heyden. 2010. "Modeling the Noble Metal/TiO2 (110) Interface with Hybrid DFT Functionals: A Periodic Electrostatic Embedded Cluster Model Study." Journal of Chemical Physics 133(16):164703 to 164703-15. doi:10.1063/1.3497037
Related Projects: 34900

Nature of Pt<sub><i>n</i></sub>/TiO<sub>2</sub>(110) Interface under Water-Gas Shift Reaction Conditions: A Constrained ab Initio Thermodynamics Study

Ammal SC, and A Heyden. 2011. "Nature of Ptn/TiO2(110) Interface under Water-Gas Shift Reaction Conditions: A Constrained ab Initio Thermodynamics Study." Journal of Physical Chemistry C 115(39):19246-19259. doi:10.1021/jp2058723
Related Projects: 34900

Water–Gas Shift Catalysis at Corner Atoms of Pt Clusters in Contact with a TiO<sub>2</sub> (110) Support Surface

Ammal SC ,Heyden A 2014. "Water?Gas Shift Catalysis at Corner Atoms of Pt Clusters in Contact with a TiO2 (110) Support Surface" ACS Catalysis 4(10):3654–3662. 10.1021/cs5009706
Related Projects: 47883

Reaction kinetics of the electrochemical oxidation of CO and syngas fuels on a Sr<sub>2</sub>Fe<sub>1.5</sub>Mo<sub>0.5</sub>O<sub>6−δ</sub> perovskite anode

Ammal SC ,Heyden A 2015. "Reaction Kinetics of the Electrochemical Oxidation of CO and Syngas Fuels on a Sr2Fe1.5Mo0.5O6?? Perovskite Anode" Journal of Materials Chemistry A 3(43):21618-21629. 10.1039/C5TA05056A
Related Projects: 47883

Titania‐Supported Single‐Atom Platinum Catalyst for Water‐Gas Shift Reaction

Ammal SC, Heyden A. 2017. "Titania-Supported Single-Atom Platinum Catalystfor Water-Gas Shift Reaction" Chemie Engenieur Technik 89(10): 1343-1349. DOI: 10.1002/cite.201700046
Related Projects: 49246

Spatiotemporal changes in CO2 emissions during the second ZERT injection, August–September 2008

Amonette JE, JL Barr, LM Dobeck, K Gullickson, and SJ Walsh. 2010. "Spatio-temporal changes in CO2 emissions during the second ZERT injection, August-September 2008." Environmental Earth Sciences 60(2):263-272. doi:10.1007/s12665-009-0402-0
Related Projects: 25706

Measurement of advective soil gas flux: results of field and laboratory experiments with CO2

Amonette JE, JL Barr, RL Erikson, LM Dobeck, JL Barr, and JA Shaw. 2013. "Measurement of advective soil gas flux: Results of field and laboratory experiments with CO2." Environmental Earth Sciences 70(4):1717-1726. doi:10.1007/s12665-013-2259-5
Related Projects: 25706

Comprehensive Experimental and Computational Spectroscopic Study of Hexacyanoferrate Complexes in Water: From Infrared to X-ray Wavelengths

Andersen A., M.H. Khalil, R.W. Schoenlein, Y. Zhang, N. Govind, A. Cordones-Hahn, and K. Hong, et al. 2018. "A Comprehensive Experimental and Computational Spectroscopic Study of Hexacyanoferrate Complexes in Water: from the Infrared to X-ray Wavelengths." Journal of Physical Chemistry B 122, no. 19:5075-5086. PNNL-SA-131330. doi:10.1021/acs.jpcb.7b12532
Related Projects: 50088

Structure and Dynamics of Polysulfide Clusters in a Nonaqueous Solvent Mixture of 1,3-Dioxolane and 1,2-Dimethoxyethane

Andersen A., N. Rajput, K. Han, H. Pan, N. Govind, K.A. Persson, and K.T. Mueller, et al. 2019. "Structure and Dynamics of Polysulfide Clusters in a Nonaqueous Solvent Mixture of 1,3-dioxolane and 1,2-dimethoxyethane." Chemistry of Materials 31, no. 7:pp 2308–2319. PNNL-SA-141178. doi:10.1021/acs.chemmater.8b03944
Related Projects: 49376

Protein–Mineral Interactions: Molecular Dynamics Simulations Capture Importance of Variations in Mineral Surface Composition and Structure

Andersen A ,Reardon P N,Chacon S S,Qafoku N ,Washton N M,Kleber M 2016. "Protein-mineral Interactions: Molecular Dynamics Simulations Capture Importance of Variations in Mineral Surface Composition and Structure" Langmuir 32(24):6194-6209. 10.1021/acs.langmuir.6b01198
Related Projects: 48225

Adsorption of Potassium on MoS<sub>2</sub>(100) Surface: A First-Principles Investigation

Andersen A, SM Kathmann, MA Lilga, KO Albrecht, RT Hallen, and D Mei. 2011. "Adsorption of Potassium on the MoS2(100) Surface: A First-Principles Investigation." Journal of Physical Chemistry C 115(18):9025-9040. doi:10.1021/jp110069r
Related Projects: 39190