Award Year 7
104. Lambros, E.; B. Link; M. Chow; S. Hammes-Schiffer; X. Li. Solvent Induced Proton Polarization within the Nuclear-Electronic Orbital Framework. J. Phys. Chem. Lett. 2023. 14 (12), 2990-2995. DOI: 10.1021/acs.jpclett.3c00471
103. Huestis, P.L.; Anovitz, L.M.; Kolesnikov, A.I.; Jensen, G.; Barker, J.; Bleuel, M.; Gagnon, C.; Mildner, D. F. R.; Zhang, X.; Zong, M.; LaVerne, J. A. Effects of γ-Irradiation, Cation Size and Salt Concentration on the Aggregation of Boehmite Nanoplatelets. J. Phys. Chem C. 2023. 127 (10), 4896-4904. DOI: 10.1021/acs.jpcc.2c07749
102. Reynolds, J. G.; Nienhuis, E. T.; Mergelsberg, S. T.; Pearce, C. I.; Rosso, K. M. The Apparent Reversal of the Law of Mass Action in Concentrated Multicomponent Aqueous Solutions. 2023. J Mol Liq. DOI: 10.1016/j.molliq.2023.121470.
101. Nakouzi, E.; S. Kerisit; B. A. Legg; S. Yadav; D. Li; A. G. Stack; C. J. Mundy; J. Chun; G. K. Schenter; J. J. De Yoreo. Solution Structure and Hydration Forces between Mica and Hydrophilic Versus Hydrophobic Surfaces. J. Phys. Chem C. 2023. 127 (5) 2741-2752. DOI: 10.1021/acs.jpcc.2c09120.
100. Graham, T. R.; Pouvreau, M.; Gorniak, R.; Wang, H.-W.; Nienhuis, E. T.; Miller, W.; Liu, J.; Prange, M. P.; Schenter, G.; Pearce, C. I.; Rosso, K. M.; Clark, A. E. Disordered interfaces of alkaline aluminate salt hydrates provide glimpses of Al3+ coordination changes. Journal of Colloid and Interface Science. 2023. DOI: 10.1016/j.jcis.2023.01.003.
99. Ho, T. A.; Rosso, K. M.; Criscenti, L. J. Atomistic Mismatch Defines Energy−Structure Relationships during Oriented Attachment of Nanoparticles. J. Phys. Chem. Lett. 2022. 13, 9339-9347. DOI: 10.1021/acs.jpclett.2c02511.
98. Kundu, S.; Hu, H.; Li, X.; Schaible, M. J.; Orlando, T. M. Electron Scattering with Ethane Adsorbed on Rare Gas Multilayers: Hole Transfer, Coulomb Decay and Ion Dissociation. J. Chem. Phys. 2022. DOI: 10.1063/5.0099594.
97. Liu, A; Chow M.; Wildman, A.; Frisch, M. J.; Hammes-Schiffer, S.; Li, X. Simultaneous Optimization of Nuclear-Electronic Orbitals. J. Phys. Chem. A. 2022. DOI: 10.1021/acs.jpca.2c05172.
96. Nienhuis, E. T.; Pouvreau, M.; Graham, T. R.; Prange, M. P.; Page, K.; Loring, J. S.; Stack, A. G.; Clark, A. E.; Schenter, G. K.; Rosso, K. M.; Pearce, C. I.; Wang, H.-W. Structure and reactivity of sodium aluminate complexes in alkaline solutions. J. Mol. Liq. 2022. DOI: 10.1016/j.molliq.2022.120379.
95. Graham, T. R.; Hu, J. Z.; Jaegers, N. R.; Zhang, Xin; Pearce, C. I.; Rosso, K. M. An amorphous sodium aluminate hydrate phase mediates coordination change in highly alkaline sodium hydroxide solutions. Inorg. Chem. Front. 2022. DOI: 10.1039/D2QI01642G.
94. Liu, Wei; Pouvreau, Maxime; Stack, Andrew; Yang, Xiaoning; Clark, Aurora E. Concentration Dependent Interfacial Chemistry of the NaOH(aq): Gibbsite Interface. PCCP. 2022. DOI: 10.1039/D2CP01997C.
Award Year 6
93. Pope, D. J., Prange, M. P., Clark, A. E., Rosso, K. M. Magnetic Contributions to Corundum-Eskolaite and Corundum-Hematite Phase Equilibria: a DFT Cluster Expansion Study. Am. Min. DOI: 10.2138/am-2022-8584.
92. Graham, T. R.; Nienhuis, E. T.; Reynolds, J. G.; Marcial, J.; Loring, J. S.; Rosso, K. M.; Pearce, C. I. Sodium site occupancy and phosphate speciation in Natrophosphate are invariant to changes in NaF and Na3PO4 concentration. Inorg. Chem. Front. 2022. DOI: 10.1039/d2qi00868h.
91. Reynolds, J. G.; Graham, T. R.; Pearce, C. I. Ion hydration controls self-diffusion in multicomponent aqueous electrolyte solutions of NaNO2-NaOH-H2O. Journal of Molecular Liquids. 2022, 360, 119441. DOI: 10.1016/j.molliq.2022.119441.
90. Smith, W.; Pouvreau, M.; Rosso, K.; Clark, A.E. pH Dependent Reactivity of Boehmite Surfaces from First-Principles Molecular Dynamics. Phys. Chem. Chem. Phys. 2022, 24, 14177-14186. DOI: 10.1039/D2CP00534D
89. Liu, L.; Zhang, X.; Chun, J.; Stack, A. G.; Pearce, C. I.; Clark, S. B.; Rosso, K. M.; De Yoreo, Kimmel, G. A. Radiolysis and radiation-driven dynamics of boehmite dissolution observed by in-situ LPTEM. ES&T. 2022. 56 (8), 5029-5036. DOI: 10.1021/acs.est.1c08415.
88. Wildman, A.; Tao, Z.; Zhao, L.; Hammes-Schiffer, S.; Li, X. Solvated Nuclear-Electronic Orbital Structure and Dynamics. J. Chem. Theory. Comput. 2022, 18 (3), 1340-1346. DOI: 10.1021/acs.jctc.1c01285.
87. Krzysko, A. J.; Graham, T. R.; Dembowski, M.; Beck, C.; Zhang, X.; Rosso, K. M.; Clark, S. B.; Pearce, C. I. Isotopic substitution reveals the importance of aluminate diffusion dynamics in gibbsite (Al(OH)3) crystallization from alkaline aqueous solution. ACS Earth Space Chem. 2022, 6 (4), 999-1010. DOI: 10.1021/acsearthspacechem.1c00385.
86. Anovitz, L.; Huestis, P. I.; Rampal, N.; Stack, A. G.; LaVerne, J. A.; Zhang, X.; Schenter, G. K.; Chun, J.; Legg, B. A.; Bleuel, M.; Gagnon, C.; Mildner, D. Frustrated Coulombic and Cation Size Effects on Nanoscale Boehmite Aggregation: A Tumbler Small- and Ultra-Small Angle Neutron Scattering Study. J. Phys. Chem. C. 2022, 126 (9), 4391-4144. DOI: 10.1021/acs.jpcc.1c10580.
85. Jones, B. M.; Aleksandrov, A. B.; Zhang, X.; Rosso, K. M.; LaVerne, J. A.; Orlando, T. M. Electron-Stimulated Formation and Release of Molecular Hydrogen and Oxygen from Boehmite Nanoplatelet Films. J. Phys. Chem. C. 2022. 126 (5), 2542-2547. DOI: 10.1021/acs.jpcc.1c09673.
84. Wang, H.-W.; Yuan, K.; Rampal, N.; Stack, A. G. Solution and Interface Structure and Dynamics in Geochemistry: Gateway to Link Elementary Processes to Mineral Nucleation and Growth. Cryst. Growth Des. 2021, 22 (1), 853-870. DOI: 10.1021/acs.cgd.1c00563.
83. Reynolds, J. G.; Graham T. R.; Pearce, C. I. Extending Zavitsas’ Hydration Model to the Thermodynamics of Solute Mixtures in Water. J. Mol. Liq. 2021, 347, 118309. DOI: 10.1016/j.molliq.2021.118309.
82. Riechers, S. L.; Petrik, N. G.; Loring, J. S.; Murphy, M. K.; Pearce, C. I.; Kimmel, G. A.; Rosso, K. M. Integrated atomic force microscopy and x-ray irradiation for in-situ characterization of radiation-induced processes. Rev. Sci. Instrum. 2021. 92 (11), 113701. DOI: 10.1063/5.0054646.
81. Prange, M. P.; Graham, T. R.; Gorniak, R.; Pouvreau, M.; Dembowski, M.; Wang, H.-W.; Daemon, L. L.; Schenter, G. K.; Bowden, M. E.; Nienhuis, E. T.; Rosso, K. M.; Clark, A. E.; Pearce, C. I. Theory-guided inelastic neutron scattering of crystalline alkaline aluminate salts bearing principal motifs of solution-state species. Inorg. Chem. 2021, 60 (21), 16223-16232. DOI: 10.1021/acs.inorgchem.1c02006.
80. Graham, T. R.; Chun, J.; Schenter, G. K.; Zhang, X.; Clark, S. B.; Pearce, C. I.; Rosso, K. M. 27Al NMR diffusometry to Al13Keggin nanoclusters. Magn. Reason. Chem. 2021, 60 (2), 226-238. DOI: 10.1002/mrc.5218.
79. Dembowski, M.; Loring, J. S.; Bowden, M.; Graham, T. R.; Rosso, K. M.; Pearce, C. I. The controlling role of atmosphere in dawsonite versus gibbsite precipitation from tetrahedral aluminate species. Dalton Transactions. 2021, 50 (38), 13438-13446. DOI: 10.1039/D1DT02081A.
78. Nakouzi, E.; Yadav, S.; Legg, B. A.; Zhang, S.; Tao, J.; Mundy, C. J.; Schenter, G. K.; Chun, J.; De Yoreo, J. J. Visualizing Solution Structure at Solid-Liquid Interfaces Using Three-Dimensional Fast Force Mapping. J. Vis. Exp. 2021. DOI: 10.3791/62585.
77. Zhou, J.; Xue, S.; Liu, L.; Zhang, X.; Rosso, K. M. Particle-Based Crystallization. ACS Symposium Series: Crystallization via Non-Classical Pathways Vol II: Aggregation, Biomineralization, Imaging & Application. 2021, Vol. 1383, 37-73. DOI: 10.1021/bk-2021-1383.ch002.
Award Year 5
76. Mergelsberg, S. T.; Dembowski; M.; Bowden, M. E.; Graham, T. R.; Prange, M.; Wang, H.-W.; Zhang, X.; Qafoku, O.; Rosso, K. M.; Pearce, C. I. Cluster defects in gibbsite nanoplates grown at acidic to neutral pH. Nanoscale. 2021, 13 (41), 17373-17385. DOI: 10.1039/dlnr01615f.
75. Briley. E.; Huestis, P.; Zhang, X.; Rosso, K. M.; LaVerne, J. A. Radiolysis of Thermally Dehydrated Gibbsite. Mater. Chem. Phys., 2021, 271. DOI: 10.1016/j.matchemphys.2021.124885.
74. Edens, L. E.; Alvarado, E. G.; Singh, A.; Morris, J. F.; Schenter, G. K.; Chun, J.; Clark, A. E. Shear Stress Dependence of Force Networks in 3D Dense Suspensions. Soft Matter. 2021, 17 (32), 7476-7486, DOI: 10.1039/D1SM00184A. Artwork featured in journal.
73. Zhang, H.; Zhang, X.; Graham, T. R.; Pearce, C. I.; Hlushko, H.; LaVerne, J. A.; Liu, L.; Wang, S..; Zheng, S.; Zhang, Y.; Clark, S. B.; Li, P.; Wang, Z.; Rosso, K. M. Crystallization and Phase Transformations of Aluminum (Oxy)hydroxide Polymorphs in Caustic Aqueous Solution. Inorg. Chem. 2021.
DOI: 10.1021/acs.inorgchem.1c01111.
72. Cruzeiro, V. W. D.; Wildman, A.; Li, X.; Paesani, F. Relationship Between Hydrogen-Bonding Motifs and the 1b1 Splitting in the X-ray Emission Spectrum of Liquid Water. J. Phys. Chem. Lett. 2021, 12 (16), 3996-4002. DOI: 10.1021/acs.jpclett.1c00486.
71. Riechers, S. L.; Petrik, N. G.; Loring, J. S.; Bowden, M. E.; Cliff, J. B.; Murphy, M. K.; Pearce, C. I.; Kimmel, G. A.; Rosso, K. M. Direct visualization of radiation-induced transformations at alkali halide-air interfaces. Comm. Chem. 2021, 4 (49). DOI: 10.1038/s42004-021-00486-2.
70. Zhao, L.; Wildman, A.; Pavošević, F.; Tully, J. C.; Hammes-Schiffer, S.; Li, X. Excited State Intramolecular Proton Transfer with Nuclear-Electronic Orbital Ehrenfest Dynamics. J. Phys. Chem. Lett. 2021, 12, 3497-3502. DOI: 10.1021/acs.jpclett.1c00564.
69. Young, L.; Nienhuis, E. R.; Koulentianos, D.; Doumy, G.; March, A. M.; Southworth, S. Hl; Clark, S. B.; Orlando, T.; LaVerne, J. A. Pearce, C. I. Photon-In/Photon-Out X-ray Free-Electron Laser Studies of Radiolysis. Appl. Sci. 2021, 11 (2), 701. DOI: 10.3390/app1010000. Invited paper.
68. Livo, K.; Prasad, M.; Graham, T. R. Quantification of Dissolved O2 in Bulk Aqueous Solutions and Porous Media Using NMR Relaxometry. Sci. Rep. 2021, 11, 290. DOI: 10.1038/s41598-020-79441.5.
67. Nakouzi, E.; Stack, A. G.; Kerisit, S.; Legg, B. A.; Mundy, C. J. Schenter, G. K.; Chun, J.; De Yoreo, J. J. Moving beyond the Solvent-Tip Approximation to Determine Site-Specific Variations of Interfacial Water Structure through 3D Force Microscopy. J. Phys. Chem. C. 2021, 125 (2), 1282-1291. DOI: 10.1021/acs.jpcc.0c07901.
66. Graham, T. R., Dembowski, M.; Wang, H.-W.; Mergelsberg, S. T.; Nienhuis-Marcial, E. T.; Reynolds, J. G.; Delegard, C. H.; Wei, Y.; Clark, A. E.; Snyder, M.; Leavy, I. I.; Bau, S. R.; Fountain, M. S.; Clark, S. B.; Rosso, K. M.; Pearce, C. I. Hydroxide promotes ion pairing in the NaNO2-NaOH-H2O system. Phys. Chem. Chem. Phys. 2021, 23 (1), 112-122. DOI: 10.1039/D0CP4799F.
65. Zhang, X. Applications of Kinetic Methods in Thermal Analysis: A Review. Eng. Sci. 2021, 14, 1-13. DOI: 10.30919/es8d1132. Invited Review Paper.
64. Wang, Y.; Song, D.; Zhou, Y.; Cheng, C.; Zhang, Y.; Pearce, C. I.; Wang, Z.; Clark, S. B.; Zhu, J.; Rosso, K. M.; Zhu, Z.; Zhang, X. Molecular examination of ion pair competition in alkaline aluminate solutions using in situ liquid SIMS. Anal. Chem. 2021, 93 (2), 1068-1075. DOI: 10.1021/acs.analchem.0c04070.
63. Reynolds, J. G.; Dembowski, M.; Graham, T. R.; Pearce, C. Nitrate and Nitrite Incompatibility with Hydroxide Ions in Concentrated NaOH Solutions: Implications for Hydroxide and Gibbsite Reactivity in Alkaline Nuclear Waste. Fluid Ph. Equilibria. 2020, 532, 112922. DOI: 10.1016/j.fluid.2020.112922.
62. Zhao, L; Wildman, A.; Tao, Z.; Schneider, P.; Hammes-Schiffer, S.; Li, X. Nuclear-Electronic Orbital Ehrenfest Dynamics. J. Chem. Phys. 2020, 153 (22), 224111. DOI: 10.1063/5.0031019.
61. Kasper, J. M.; Stetina, T. F., Jenkins, A. J., Li, X. Ab Initio Methods for L-edge -ray Absorption Spectroscopy. Chem. Phys. Rev. 2020, 1, 011304. DOI: 10.1063/5.0029725.
60. Pouvreau, M.; Martinez-Baez, E.; Dembowski, M.; Pearce, C.; Schenter, G.; Rosso, K.; Clark, A. Mechanisms of Al3+ dimerization in alkaline solutions. Inorg. Chem. 2020, 59 (24), 18181-18189. DOI: 10.1021/acs.inorgchem.0c02660.
59. Jones, B. M.; Hu, H.; Alexsandrov, A.; Smith, W. T.; Clark, A. E.; Li, X.; Orlando, T. M. Efficient Intermolecular Energy Exchange and Soft-Ionization of Water at Nanoplatelet Interfaces. Phys. Chem. Letters, 2020, 11 (23), 10088-10093. DOI: 10.1021/acs.jpclett.0c02911.
58. Lu, L.; Wildman, A.; Jenkins, A.J.; Young, L.; Clark, A. E.; Li, X. The “Hole” Story in Ionized Water from the Perspective of Quantum Electron Dynamics. J. Phys. Chem. Lett. 2020, 11, (22), 9946-9951. DOI: 10.1021/acs.jpclett.0c02987.
57. Dembowski, M.; Graham, T. R.; Reynolds, J. G.; Clark, S. B.; Rosso, K. M.; Pearce, C. I. Influence of Soluble Oligomeric Aluminum on Precipitation in the Al-KOH-H2O System. Phys. Chem. Chem. Phys. 2020, 22, (42), 24677-24685. DOI: 10.1039/d0cp04820h
56. Anovitz, L. M.; Weston, J. Exploring Particle Aggregation using Small Angle Scattering Techniques. ACS Symposium Series “Crystallization via Non-Classical Pathways Volume 1” edited by Xin Zhang. 2020. DOI: 10.1021/bk-2020-1358.ch008.
55. Pope, D.; Clark, A. E.; Rosso, K. M.; Prange, M. Rethinking the Magnetic Properties of Lepdicorocite: A Density Functional Theory and Cluster Expansion Study. J. App. Phys. 2020, 128 (10), 103906. DOI: 10.1063/5.0009300.
54. Sassi, M.; Walter, E. D.; Qafoku, O.; Rosso, K. M.; Wang, Z. Radiation-Induced Interfacial Hydroxyl Transformation on Boehmite and Gibbsite Basal Surfaces. J. Phys. Chem. C. 2020, 124 (40), 22185-22191. DOI: 10.1021/acs.jpcc.0c06844.
53. Li, X.; Govind, N.; Isborn, C.; DePrince, A.E.; Lopata, K. Real-Time Time-Dependent Electronic Structure Theory. Chem. Rev. 2020, 120 (18), 9951-9993. DOI: 10.1021/acs.chemrev.0c00223.
52. Hammond-Pereira, E.; Bryant, K.; Graham, T. R.; Yang, C.; Mergelsberg, S. T.; Wu, D.; Saunders, S. R. Mesoporous Au@SiO2 Core@Shell Nanoparticles for Highly Active Benzyl Alcohol Oxidation. React. Chem. Eng. 2020, 5, (10), 1939-1949. DOI: 10.1039/D0RE00198H.
Award Year 4
51. Pavošević, F.; Tao, Z.; Culpitt, T.; Zhao, L.; Li, X.; Hammes-Schiffer, S. Frequency and Time Domain Nuclear-Electronic Orbital Equation-of-Motion Coupled Cluster Methods: Combination Bands and Electronic-Protonic Double Excitations. J. Phys. Chem. Lett. 2020, 11, 6435-6442. DOI: 10.1021/acs.jpclett.0c01891.
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, 395, 122853. 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, 124, (23), 12337-12345.
DOI: 10.1021/acs.jpcc.0c00205. Supplementary cover art.
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.
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.
Award Year 3
30. Wang, H.-W.; Graham, T. R.; Mamontov, E.; Page, K.; Stack, A. G.; Pearce, C.I. Countercations Control Local Specific Bonding Interactions and Nucleation Mechanisms in Concentrated Water-in-Salt Solutions. J. Phys. Chem. Lett. 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.
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Award Year 2
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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.
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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.