2020

50.    Wang, Z.; Walter, E. D.; Sassi, M.; Zhang, X.; Zhang, H.; Li, S X..; Chen, Y.; Cui, W.; Tuladhar, A.; Jessamy-Chase, Z. A.; Winkelman, A. D.; Wang, H.; Pearce, C. I.; Clark, S. B.; Rosso, K.M. The role of surface hydroxyls on the radiolysis of gibbsite and boehmite nano-platelets. J. Haz. Mater. 2020. DOI: 10.1016/j.jhazmat.2020.122853. 

49.    Cui, W.; Zhang, X.; Pearce, C.I.; Engelhard, M.; Zhang, H.; Zhang, Y.; Heald, S.; Zheng, S.; Zhang, S.; Clark, S.B.; Li, P.; Wang, Z.; Rosso, K. M. Effect of Cr(III) adsorption on the dissolution of boehmite nanoparticles in caustic solution.  Environ. Sci. Tech. 2020, 54 (10), 6375-6384. DOI: 10.1021/acs.est.9b07881.

48.    Huestis, P.L.; Graham, T. R.; Mergelsberg, S. T.; LaVerne, J. A. Identification of Radiolytically-Active Thermal Transition Phases in Boehmite. Thermochim. Acta. 2020, 689, 178611. DOI: 10.1016/j.tca.2020.178611.

47.    Krzysko, A. J.; Nakouzi, E.; Zhang, X.; Graham, T. R.; Rosso, K. M.; Schenter, G. K.; Ilavsky, J.; Kuzmenko, I.; Frith, M.; Ivory, C. F.; Clark, S. B.; Weston, J. S.; Weigandt, K. M.; De Yoreo, J. J.; Chun, J.; Anovitz, L. M. Correlating inter-particle forces and particle shape to shear-induced aggregation/fragmentation and rheology for dilute anisotropic particle suspensions: A complementary study via capillary rheometry and in situ ultra-small angle X-ray scattering. J. Colloid Interface Sci. 2020, 576, 47-58.  DOI: 10.1016/j.jcis.2020.04.016.

46.    Dembowski, M.; Prange, M. P.; Pouvreau, M.; Graham, T. R.; Bowden, M. E.; N’Diaye, A.; Schenter, G. K.; Clark, S. B.; Clark, A.E.; Rosso, K. M.; Pearce, C. I. Inference of Principal Species in Caustic Aluminate Solutions Through Solid-State Spectroscopic Characterization. Dalton Trans. 2020, 49 (18), 5869-5880. DOI: 10.1039/d0dt00229a.

45.    Graham, T. R.; Dembowski, M.; Hu, J. A.; Jaegers, N. R.; Zhang, X.; Clark, S. B.; Pearce, C. I.; Rosso, K. M.  Intermediate Species in the Crystallization of Sodium Aluminate Hydroxy Hydrates.  J. Phys. Chem.C, 2020. DOI: 10.1021/acs.jpcc.0c00205.

44.    Zhao, L.; Tao, Z.; Pavosevic, F.; Wildman, A.; Hammes-Schiffer, S.; Li, X. Real-Time Time-Dependent Nuclear-Electronic Orbital Approach: Dynamics Beyond the Born-Oppenheimer Approximation. J. Phys. Chem. Lett. 2020, 11 (10), 4052-4058. DOI: 10.1021/acs.jpclett.0c00701.   

43.    Weston, J. S.; Chun, J.; Schenter, G.; Weigandt, K.; Zong, M.; Zhang, X.; Rosso, K. M.; Anovitz, L. M. Connecting particle interactions to agglomerate morphology and rheology of boehmite nanocrystal suspensions. J. Colloid Interface Sci. 2020, 572, 328-339.  DOI: 10.1016/j.jcis.2020.03.109.

42.    Graham, T. R.; Gorniak, R.; Dembowski, M.; Zhang, X.; Clark, S. B.; Pearce, C. I.; Clark, A. E.; Rosso, K. M. Solid-State Recrystallization Pathways of Sodium Aluminate Hydroxy Hydrates. Inorg. Chem. 2020, 59 (10), 6857-6865. DOI: 10.1021/acs.inorgchem.0c00258.

41.    Prange, M. P.; Pope, D. J.; Rosso, K. M. Electronic and Vibrational Contributions to the Bulk stabilities of Trivalent 3d Transition Metal Oxyhydroxides from Electronic Structure Calculations. J. Phys. Chem. C. 2020, 124 (13), 7500-7510.  DOI: 10.1021/acs.jpcc.9b12057.

40.    Martinez-Baez, E.; Feng, R.; Pearce, C. I.; Schenter, G. K.; Clark, A. E. ²⁷Al NMR chemical shift of Al(OH)₄- calculated from first principles: Assessment of error cancellation in chemically distinct reference and target systems. J. Chem. Phys. 2020. 152, 134303. DOI: 10.1063/1.5144294.

39.    Wang, S.; Zhang, X.; Graham, T. R.; Zhang, H.; Pearce, C. I.; Wang, Z.; Clark, S. B.; Jiang, W.;  Rosso, K. M. Two-step route to size and shape controlled gibbsite nanoplates and the crystal growth mechanism. CrystEngComm. 2020, 22, 2555-2565. DOI: 10.1039/d0ce00114g. Outside front-cover art.

38.    Servis, M. J.;  Martinez-Baez, E.; Clark, A. E. Hierarchical phenomena in multicomponent liquids: simulation methods, analysis, chemistry. Phys. Chem. Chem. Phys. 2020. DOI: 10.1039/D0CP00164C. Back cover art. 

37.    Sassi, M. J.; Wang, Z.; Walter, E. D.; Zhang, X.; Zang, H.; Li, X. S.; Tuladhar, A.; Bowden, M.; Wang, H. F.; Clark, S. B.; Rosso, K. M. Surface Hydration and Hydroxyl Configurations of Gibbsite and Boehmite Nanoplates. J. Phys. Chem. C, 2020, 124, 9, 5275-5285. DOI: 10.1021/acs.jpcc.0c00659.

36.    Dembowski, M.; Snyder, M. M.; Delegard, C. H.; Reynolds, J.G.; Graham, T. R.; Wang, H.-W.; Leavy, I. I.; Baum, S. R.; Qafoku, O.; Fountain, M. S.; Rosso, K. M.; Clark, S. B.; Pearce, C. I. Ion-ion interactions enhance aluminum solubility in alkaline suspensions of nano-gibbsite (α-Al(OH)₃) with sodium nitrite/nitrate. Phys. Chem. Chem. Phys. 2020, 22 (8), 4368-4378. DOI: 10.1039/c9cp05856g. Inside front cover art.

 

2019

35.    Graham, T. R.; Hu, J.Z.; Zhang, X.; Dembowski, M.; Jaegers, N. R.; Wan, C.; Bowden, M.; Lipton, A. S.; Felmy, A. R.; Clark, S. B.; Rosso, K. M.; Pearce, C. I. Unraveling Gibbsite Transformation Pathways into LiAl-LDH in Concentrated Lithium Hydroxide. Inorg. Chem. 2019, 58 (18), 12385-12394.  DOI: 10.1021/acs.inorgchem.9b02000. Cover art.

34.    Cui, W.; Zhang, X.; Pearce, C. I.; Chen, Y.; Zhang, S.; Liu, W.; Engelhard, M. H.; Kovarik, L.; Zong, M. R.; Zhang, H. L.; Walter, E. D.; Zhu, Z. H.; Heald, S. M.; Prange, M. P.; De Yoreo, J. J.; Zheng, S. L.; Zhang, Y.; Clark, S. B.; Li, P.; Wang, Z. M.; Rosso, K. M. Cr(III) Adsorption by Cluster Formation on Boehmite Nanoplates in Highly Alkaline Solution. Environ. Sci. Tech. 2019, 53 (18), 11043-11055.  DOI: 10.1021/acs.est.9b02693.

33.    Zhang, X.; Cui, W.; Hu, J. Z.; Wang, H.-W.; Prange, M. P.; Wan, C.; Jaegers, N. R.; Zong, M.; Zhang, H.; Pearce, C. I.; Li, P.; Wang, Z.; Clark, S. B.; Rosso, K. M. Transformation of Gibbsite to Boehmite in Caustic Aqueous Solution at Hydrothermal Conditions. Cryst. Growth Des. 2019, 19 (10), 5557-5567. DOI: 10.1021/acs.cgd.9b00468.

32.    LaVerne, J. A.; Huestis, P. L. 2019. H Atom Production and Reaction in the Gamma Radiolysis of Thermally Modified Boehmite. J. Phys. Chem. C. 2019, 123 (34), 21005-21010.  DOI: 10.1021/acs.jpcc.9b05935.

31.    Jones, B. M.; Aleksandrov, A.; Zhang, X.; Rosso, K. M.; Orlando, T. M. Electron- and Thermal-Stimulated Synthesis of Water on Boehmite (γ-AlOOH) Nanoplates. J. Phys. Chem. C.  2019, 123 (31), 18986-18992. DOI: 10.1021/acs.jpcc.9b03927.

30.    Wang, H.-W.; Graham, T. R.; Mamontov, E.; Page, K.; Stack, A. G.; Pearce, C.E. Countercations Control Local Specific Bonding Interactions and Nucleation Mechanisms in Concentrated Water-in-Salt Solutions. J. Phys. Chem. 2019, 10 (12), 3318-3325. DOI: 10.1021/acs.jpclett.9b01416. 

29.    Stetina, T. F.; Sun, S.; Lingerfelt, D. B.; Clark, A.; Li, X. The Role of Excited-State Proton Relays on the Photochemical Dynamics of Water Nanodroplets. J. Phys. Chem. 2019, 10 (13), 3694-3698.  DOI: 10.1021/acs.jpclett.9b01062.  Supplementary cover art.

28.    Zhou, T.; Martinez-Baez, E.; Schenter, G.; Clark, A. E. PageRank as a collective variable to study complex chemical transformations and their energy landscapes. J. Chem. Phys. 2019, 150 (13), 134102.  DOI: 10.1063/1.5082648

27.    Singh, A.; Pednekar, S.; Chun, J.; Denn, M. M.; Morris, J. F. From yielding to shear jamming in a cohesive frictional suspension.  Phys. Rev. Lett. 2019, 122 (9), 098004. DOI: 10.1103/PhysRevLett.122.098004. 

26.    Liu, H.; Jenkins, A. J.; Wildman, A.; Frisch, M. J.; Lipparini, F.; Mennucci, B.; Li, X. Time-Dependent Complete Active Space Embedded in a Polarizable Force Field.  J. Chem. Theory Comput. 2019, 15 (3), 1633-1641. DOI: 10.1021/acs.jctc.8b01152.

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

24.    Semrouni, D.; Wang, H.-W.; Clark, S. B.; Pearce, C. I.; Page, K.; Schenter, G.; Wesolowski, D. J.; Stack, A. G.; Clark, A. E. 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. 2019, 21 (13), 6828-6838. DOI: 10.1039/C8CP06802J. Back cover artwork.

23.    Zhu, G.; Reiner, H.; Cölfen, H.; De Yoreo, J. J. Addressing some of the technical challenges associated with liquid phase S/TEM studies of particle nucleation, growth and assembly. Micron, 2019, 118, 35-42. DOI: 10.1016/j.micron.2018.12.001.

22.    Wildman, A.; Donati, G.; Lipparini, F.; Mennucci, B.; Li, X. Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model. J. Chem. Theory Comput. 2019, 15 (1), 43-51.  DOI: 10.1021/acs.jctc.8b00836.  

 

2018

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

20.    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. Coupled Multimodal Dynamics of Hydrogen-Containing Ion Networks in Water-Deficient, Sodium Hydroxide-Aluminate Solutions. J. Phys. Chem. B, 2018, 122 (50), 12097-12106.  DOI: 10.1021/acs.jpcb.8b09375.  Cover page artwork.

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

18.    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.  Effects of Ionic Strength, Salt, and pH on Aggregation of Boehmite Nanocrystals: Tumbler Small-Angle Neutron and X-ray Scattering and Imaging Analysis. Langmuir, 2018, 34 (51), 15839-15853. DOI: 10.1021/acs.langmuir.8b00865.

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

16.    Stetina, T. F.; Clark, A. E.; Li, X. X-ray absorption signatures of hydrogen-bond structure in water-alcohol solutions. Int. J. Quantum Chem. 2018, 119 (1): e25802. DOI: 10.1002/qua.25802.

15.    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. In-Situ ²⁷Al NMR Spectroscopy of Aluminate in Sodium Hydroxide Solutions above and below Saturation with Respect to Gibbsite. Inorg. Chem. 2018, 57 (19), 11864-11873. DOI: 10.1021/acs.inorgchem.8b00617.

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

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

12.    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. Size and Morphology Controlled Synthesis of Boehmite Nanoplates and Crystal Growth Mechanisms. Cryst. Growth Des. 2018, 18 (6), 3596-3606. DOI: 10.1021/acs.cgd.8b00394.

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

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

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

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

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

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

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

 

2017

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

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

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

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