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Center for Molecular Electrocatalysis - Energy Frontiers Research Center


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2019 Publications

    Edens, L.E., S. Pednekar, J.F. Morris, G.K. Schenter, A.E. Clark, J. Chun.  2019. "Global topology of contact force networks: Insight into shear thickening suspensions," Physical Review E, 99(1): 012607. DOI: 10.1103/PhysRevE.99.012607.

    Liu, H., A.J. Jenkins, A. Wildman, M.J. Frisch, F. Lipparini, B. Mennucci, X. Li.  2019.  "Time-dependent Complete Active Space Embedded in Polarizable Force Field,"  Journal of Chemical Theory and Computation, 15(3): 1633-1641. DOI: 10.1021/acs.jctc.8b01152.

    Semrouni, D.; H.-W. Wang;  S.B. Clark; C.I. Pearce; K. Page; G. Schenter; D.J. Wesolowski; A.G. Stack; A.E. Clark. 2019. "Resolving local configurational contributions to x-ray and neutron radial distribution functions within solutions of concentrated electrolytes - a case study of concentrated NaOH," Phys. Chem. Chem. Phys. 21: 6828-6838. DOI: 10.1039/C8CP06802J

    Singh, A., S. Pednekar, J. Chun, M.M. Denn, J.F. Morris. 2019. "From yielding to shear jamming in a cohesive frictional suspension,"  Physical Review Letters, 122(9). DOI: 10.1103/PhysRevLett.122.098004

    Wildman, A., G. Donati, F. Lipparini, B. Mennucci, X. Li.  2019 “Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model,” Journal of Chemical Theory and Computation, 15(1): 43-51.  DOI: 10.1021/acs.jctc.8b00836.  

    Zhou, T., E. Martinez-Baez, G. Schenter, A.E. Clark.  2019. "PageRank as a collective variable to study complex chemical transformations and their energy landscapes,” Journal of  Chemical Physics, 150(13)  DOI: 10.1063/1.5082648.

2018 Publications

    Zhang, X.; Cui, W.; Page, K.L.; Pearce, C.I.; Bowden, M.E.; Graham, T.R.; Shen, Z.; Li, P.; Wang, Z.; Kerisit, S.; N'Diaye, A.T.; Clark, S.B.; Rosso, K.M.  2018. "Size and Morphology Controlled Synthesis of Boehmite Nanoplates and Crystal Growth Mechanisms," Crystal Growth & Design. 18(6): 3596-3606. DOI: 10.1021/acs.cgd.8b00394.

    Graham, T.R.; Dembowski, M.; Martinez-Baez, E.; Zhang, X.; Jaegers, N.R.; Hu, J.; Gruszkiewicz, M.S.; Wang, H.-W.; Stack, A.G.; Bowden, M.E.; Delegard, C.H.; Schenter, G.K.; Clark, A.E.; Clark, S.B.; Felmy, A.R.; Rosso, K.M.; Pearce, C.I.  2018. "In-Situ 27Al NMR Spectroscopy of Aluminate in Sodium Hydroxide Solutions Above and Below Saturation with Respect to Gibbsite," Inorganic Chemistry, 57(19): 11864-11873. DOI10.1021/acs.inorgchem.8b00617.

    Pednekar, S.; Chun, J.; Morris, J.F.  2018. “Bidisperse and polydisperse suspension rheology at large solid fraction," Journal of Rheology, 62(2): 513-526. DOI: 10.1122/1.5011353.

    Pouvreau, M.; Dembowski, M.; Clark, S.B.; Reynolds, J.G.; Rosso, K.M.; Schenter, G.K.; Pearce, C.I.; Clark, A.E.  2018. "Ab Initio Molecular Dynamics Reveal Spectroscopic Siblings and Ion Pairing as New Challenges for Elucidating Prenucleation Aluminum Speciation,"Journal of Physical Chemistry B, 122(29): 7394-7402.  DOI: 10.1021/acs.jpcb.8b04377.

    Anovitz, L.M.; Zhang, X.; Soltis, J.; Nakouzi, E.; Krzysko, A.J.; Chun, J.; Schenter, G.K.; Graham, T.R.; Rosso, K.M.; De Yoreo, J.J.; Stack, A.G.; Bleuel, M.; Gagnon, C.; Mildner, D.F.R.; Ilavsky, J.; Kuzmenko, I.  2018. "Effects of Ionic Strength, Salt, and pH on Aggregation of Boehmite Nanocrystals: Tumbler Small-Angle Neutron and X-ray Scattering and Imaging Analysis," Langmuir. DOI: 10.1021/acs.langmuir.8b00865.  

    Graham, T.R., K.S. Han, M. Dembowski, A.J. Krzysko, X. Zhang, J. Hu, S.B. Clark, A.E. Clark, G.K.  Schenter, C.I. Pearce, K.M. Rosso.  2018. "27Al Pulsed Field Gradient, Diffusion-NMR Spectroscopy of Solvation Dynamics and Ion Pairing in Alkaline Aluminate Solutions," Journal of Physical Chemistry B 122(48): 10907-10912.  DOI: 10.1021/acs.jpcb.8b10145.

    Graham, T.R.; Semrouni, D.; Mamontov, E.; Ramirez-Cuesta, A.J.; Page, K.; Clark, A.; Schenter, G.K.; Pearce, C.I.; Stack, A.G.; Wang, H.-W.  2018. "Coupled Multimodal Dynamics of Hydrogen-Containing Ion Networks in Water-Deficient, Sodium--Hydroxide-Aluminate Solutions," Journal of Physical Chemistry B. DOI: 10.1021/acs.jpcb.8b09375

    Huestis, P., C.I. Pearce, X. Zhang, A.T. N’Diaye, K.M. Rosso, J.A. LaVerne.  2018. "Radiolytic stability of gibbsite and boehmite with adsorbed water,Journal of Nuclear Materials, 501: 224-233. DOI: 10.1016/j.jnucmat.2018.01.043.

    Nakouzi, E., J.A. Soltis, B.A. Legg, G.K. Schenter, X. Zhang, T.R. Graham, K.M. Rosso, L.M. Anovitz, J.J. De Yoreo, J. Chun. 2018. "Impact of Solution Chemistry and Particle Anisotropy on the Collective Dynamics of Oriented Aggregation," ACS Nano, 12(10):10114-10122.  DOI: 10.1021/acsnano.8b04909.

    Petrik, N.G., G.A. Kimmel.  2018. "Electron-stimulated reactions in nanoscale water films adsorbed on α-Al2O3(0001)," Physical Chemistry Chemical Physics, 20(17): 11634-11642. DOI: 10.1039/C8CP01284A.  PCCP Hot Article for 2018.

    Petrik, N.G., P.L. Huestis, J.A. LaVerne, A.B. Aleksandrov, T.M. Orlando, G.A. Kimmel. 2018. "Molecular Water Adsorption and Reactions on α-Al2O3(0001) and α-Alumina Particles," Journal of Physical Chemistry C. 122(17): 9540-9551. DOI: 10.1021/acs.jpcc.8b01969.

    Robertson, A.W., G. Zhu, B.L. Mehdi, R.M.J. Jacobs, J. De Yoreo, N.D. Browning.  2018. "Nanoparticle Immobilization for Controllable Experiments in Liquid-Cell Transmission Electron Microscopy," ACS Applied Materials & Interfaces, 10(26): 22801-22808. DOI: 10.1021/acsami.8b03688.

    Shen, Z., S.N. Kerisit, A.G. Stack, K.M. Rosso.  2018. "Free-Energy Landscape of the Dissolution of Gibbsite at High pH," Journal of Physical Chemistry Letters, 9(7): 1809-1814. DOI: 10.1021/acs.jpclett.8b00484.

    Stetina, T.F., A. Clark, X. Li. 2018. "X-ray absorption signatures of hydrogen-bond structure in water-alcohol solutions," International Journal of Quantum Chemistry. 119(1): e25802. DOI: 10.1002/qua.25802.

    Wildman, A., E. Martinez-Baez, J. Fulton, G. Schenter, C. Pearce, A. Clark, X. Li. 2018. "Anticorrelated Contributions to Pre-edge Features of Aluminate Near-Edge X-ray Absorption Spectroscopy in Concentrated Electrolytes," Journal of Physical Chemistry Letters, 9(10): 2444-2449.  DOI: 10.1021/acs.jpclett.8b00642.

    Xiao, D., Z. Wu, M. Song, J. Chun, G.K. Schenter, D. Li.  2018. “Silver Nanocube and Nanobar Growth via Anisotropic Monomer Addition and Particle Attachment Processes,” Langmuir, 34(4): 1466-1472. DOI: 10.1021/acs.langmuir.7b02870.

    Zhang, X., P.L. Huestis, C.I. Pearce, J.Z. Hu, K. Page, L.M. Anovitz, A.B. Aleksandrov,  M.P. Prange, S. Kerisit, M.E. Bowden, W. Cui, Z. Wang, N.R. Jaegers, T.R. Graham, M. Dembowski, H.-W. Wang, J. Liu, A.T. N'Diaye, M. Bleuel, D.F.R. Mildner, T.M. Orlando, G.A. Kimmel, J.A. LaVerne, S.B. Clark, K.M. Rosso. 2018. "Boehmite and Gibbsite Nanoplates for the Synthesis of Advanced Alumina Products," ACS Applied Nano Materials, 1(12): 7115-7128.  DOI: 10.1021/acsanm.8b01969

2017 Publications

    Hu, J.Z., X. Zhang, N.R. Jaegers, C. Wan, T.R. Graham, M. Hu, C.I. Pearce, A.R. Felmy, S.B. Clark, K.M. Rosso.  2017. “Transitions in Al Coordination during Gibbsite Crystallization Using High-Field 27Al and 23Na MAS NMR Spectroscopy,” Journal of Physical Chemistry C, 121(49): 27555-27565. DOI: 10.1021/acs.jpcc.7b10424.

    Van Beeumen, R.; Williams-Young, D.B.; Kasper, J.M.; Yang, C.; Ng, E.G.; Li, X.  2017. “Model Order Reduction Algorithm for Estimating the Absorption Spectrum,” Journal of Chemical Theory and Computation, 13(10): 4950-4961. DOI: 10.1021/acs.jctc.7b00402

    Wu, Z., J. Chun, S. Chatterjee, D. Li. 2017.  “Fabrication of oriented crystals as force measurement tips via focused ion beam and microlithography methods,” Surface and Interface Analysis, 50(1): 117-122. DOI: 10.1002/sia.6346.

    Zhang, X., X. Zhang, T.R. Graham, C.I. Pearce, B.L. Mehdi, A.T. N'Diaye, S. Kerisit, N.D. Browning, S.B. Clark, K.M. Rosso.  2017. “Fast Synthesis of Gibbsite Nanoplates and Process Optimization using Box-Behnken Experimental Design,” Crystal Growth & Design, 17(12): 6801-6808. DOI: 10.1021/acs.cgd.7b01400.

IDREAM Research Center


Master molecular–to–mesoscale chemical and physical phenomena at interfaces in complex environments characterized by extremes in alkalinity and low-water activity, and driven far from equilibrium by ionizing radiation.

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