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Award Year 9
134. Chen, P.: Y. Zhu; H. Zhang; M. P. Prange; D. Song; J. Szanyi; Y. Wang; Y. Chen; X. Wang; O. Y. Gutierrez; Z. Zhu; Z. Wang; C. I. Pearce; P. Li; K. M. Rosso; H. Shi; X. Zhang. Boosting Hydrogenation of CO2 using Cationic Cu Atomically Dispersed on 2D γ-Al2O3 Nanosheets. Angewandte Chemie. 2025. DOI: 10.1002/anie.202505444.
133. Wang, X.; S. D. Taylor; M. Sassi; S. Xue; Z. Yang; J. Liu; L. Liu; X. Li; Y. Du; K. M. Rosso; X. Zhang. Impacts of Focused ion Beam Processing on the Fabrication of Nanoscale Functionalized Probes. Inorganic Chemistry. 2025, 64(15), 7388-7396. DOI: 10.1021/acs.inorgchem.4c05458.
132. Liu, J.; Y. Wang; M. Pouvreau; J.-G. Wang; W. Liu; P. Chen; Y Zhou; H.-W. Wang; T. R. Graham; X. Guo; C. I. Pearce; Z. Wang; K. M. Rosso; Z. Zhu; X. Zhang. Direct observation of key aluminum hydroxide prenucleation oligomers for gibbsite nucleation and crystallization in sodium aluminate solution by liquid ToF-SIMS. 2025. Materials Today Chemistry. 44, 102596. DOI: 10.1016/j.mtchem.2025.102596.
131. Reynolds, J. G.; T. R. Graham, C. I. Pearce. Zavitsas’ Hydration Model for Electrolytes Only Stable in the Presence of Another: NaAl(OH)4 in Aqueous NaOH Solution. Fluid Phase Equilibria. 2025. 595, 114392. DOI: 10.1016/j.fluid.2025.114392.
130. Louie C.; N. M. Adhikari; M. D. Boamah-Agyemang; S. B. Clark; A. Tuladhar; C. I. Pearce; K. M. Rosso; Z. Wang. Probing specific ion effects at air-aqueous dibutyl phosphate interfaces using vibrational sum frequency generation spectroscopy. Journal of Chemical Physics. 2025. 162, 054713. DOI: 10.1063/5.0235856.
129. Heo, J.; P. Butreddy; G. K. Schenter; C. J. Mundy; J. J. DeYoreo; E. Nakouzi; J. Lee; J. Chun. Colloidal phenomena reflect the interplay between interfacial solution structure, interparticle forces, and dynamical response. COCIS. 2024. 75, 101887. DOI: 10.1016/j.cocis.2024.101887.
128. Zhao, Y.; P. Chen; X. Wang; H. Hlushko; J. A. LaVerne; L. Liu; C. I. Pearce; Z. Wang; K. M. Rosso; X. Zhang. Effect of 60CO Irradiation on Boehmite Dissolution in Caustic Solutions. Environ. Sci. Tech. 2024. 58(49), 21760-21769. DOI: 10.1021/acs.est.4c07544.
127. Zhao, Y.; M. Prange; M. Zong; Y. Wang; E. Walter; Y. Chen; Z. Zhu; M. H. Engelhard; X. Wang; X. Zhao; C. I. Pearce; A. Miao; Z. Wang; K. M. Rosso; X. Zhang. Understanding Trace Iron and Chromium Incorporation During Gibbsite Crystallization and Effects on Mineral Dissolution. Environ. Sci. Tech. 2024. 58(45), 20125-20136. DOI: 10.1021/acs.est.4c04483.
126. Buttreddy, P.; J. Heo; T. Liu; L. Liu; W.T. Smith; X. Zhang; M. P. Prange; B. A. Legg; G. K. Schenter; J. J. De Yoreo; J. Chun; A. G. Stack; E. Nakouzi. Ion correlations decrease particle aggregation rate by altering interfacial solution structure to enhance hydration forces. ACS Nano. 2024. 18(38), 26047-26055. DOI: 10.1021/acsnano.4c05563.
125. Wang, H.-W.; E. T. Nienhuis; T. R. Graham; M. Pouvreau; J. G. Reynolds; M. Bowden; G. K. Schenter; J. J. De Yoreo; K. M. Rosso; C. I. Pearce. Resolving intermediates during the growth of aluminum deuteroxide (Hydroxide) polymorphs in high chemical potential solutions. Comm. Chem. 2024. 7, 199. DOI: 10.1038/s42004-024-01285-1.
Award Year 8
124. Graham, T. R.; A. Kennedy, R. G. Felsted; R. A. Colina Ruiz; E. T. Nienhuis; K. M. Rosso, C. I. Pearce. Multinuclear PFGSTE NMR description of 39K, 23Na, 7Li, and 1H specific activation energies governing diffusion in alkali nitrite solutions. J. Magn. Reson. 2024. DOI: 10.1016/j.jmr.2024.107707.
123. Felsted, R. G.; Graham, T. R.; Zhao, Y.; Bazak, J. D.; Nienhuis, E.; Pauzauskie, P.; Joly, A; Pearce, C.; Wang, Z.; Rosso, K. Anionic effects on concentrated aqueous lithium ion dynamics. J. Phys. Chem. Lett. 2024, 15, 5076-5087. DOI: 10.1021/acs.jpclett.4c00585.
122. Liu, T.; Nikhil, R.; Nakouzi, E.; Legg, B. A.; Chun, J.; Liu, L.; Schenter, G. K.; De Yoreo, J. J.; Anovitz, L. M.; Stack, A. G. Molecular Mechanisms of Sorbed ion Effects During Boehmite Particle Aggregation. Langmuir. 2024, 40(17), 8791-8805. DOI: 10.1021/acs.langmuir.3c03532.
121. Chen, Q.; X. Zhang. Nanoparticle Self-Assemblies with Modern Complexity. MRS Bulletin, 2024, 49, 310-318. DOI: 10.1557/s43577-024-00700-1.
120. Lambros, E., J. H. Fetherolf, S. Hammes-Schiffer, X. Li. A Many-Body Perspective of Nuclear Quantum Effects in Aqueous Clusters. J. Phys. Chem. Lett. 2024, 15, 4070-4075. DOI: 10.1021/acs.pclett.4c00439.
119. Hlushko H.; Ramos-Ballesteros, A.; Chen, P.; Zhang, X.; Rosso, K. M.; Pearce, C. I., LaVerne, J. A. Effect of impurities on radical formation in gibbsite radiolysis. Phys. Chem. Chem. Phys. 2024, 26(13), 9867-9870. DOI: 10.1039/d3cp06305d.
118. Zhao X.; Rangel Guillen, T.; Graham, T. R.; Chen, P.; Zhao, Y.; Mergelsberg, S. T.; Zhu, Z.; Wang, Z.; Rosso, K. M.; Guo, X.; Zhang, X.; Incorporation of rare earth elements Sc, Y and La into gibbsite. J. Chem. Eng. 2024. 485:149809. DOI: 10.1016/j.cej.2024.149809.
117. Chen, P.; Zhu, Y.; Bergman, R.; Xue, S.; Zhao, Y.; LaVerne, J.; Guo, X.; Pearce, C. I.; Wang, Z.; Chen, T.; Rosso, K.; Zhang, X. Effects of Ionizing Radiation on the Thermodynamic Stability of Boehmite and Gibbsite. J. Phys. Chem. C. 2024. 128(8), 3578-3587. DOI: 10.1021/acs.jpcc.3c08456.
116. Li, S.; Lu, L.; Bhattacharyya, S.; Pearce, C. I.; Li, K.; Nienhuis,E.; Doumy, G.; Schaller, R. D.; Moeller, S.; Lin, M.-F.; Dakovski, G.; Hoffman, D.J.; Garratt, D.; Larsen, K.; Koralek, J. D.; Hampton, C. Y.; Cesar, D.; Duris, J.; Zhang, Z.; Sudar, N.; Cryan, J. P.; Marinelli, A.; Li, X.; Inhester, L.; Santra, R.; Young, L. Attosecond-pump attosecond-probe x-ray spectroscopy of liquid water. Science. 2024. 383(6687), 1118-1122. DOI: 10.1126/science.adn6059.
115. Zhao, Y.; Q. Guo; S. Xue; P. Chen; Q. Zhao; L. Liu; H. Hlushko; J. LaVerne; C. Pearce; A. Miao; Z. Wang; K. M. Rosso; X. Zhang. Effect of Adsorbed Carboxylates on the Dissolution of Boehmite Nanoplates in Highly Alkaline Solutions. ES&T. 2024. 58(4): 2017-2026. DOI: 10.1021/acs.est.3c06595.
114. Graham, T., Y. Wei, E. D. Walter, E. T. Nienhuis, J. Chun, G. K. Schenter, K. M. Rosso, C. I. Pearce, A. E. Clark. Tracking nitrite's deviation from Stokes–Einstein predictions with pulsed field gradient 15N NMR spectroscopy. Chemical Communications. 2023. 59(97), 14407-14410. DOI: 10.1039/D3CC04168A
113. Guo, Q., M. Pouvreau, K. M. Rosso, A. E. Clark. Mechanisms of dissolution from gibbsite step edges elucidated by ab initio molecular dynamics with enhanced sampling. Science Direct: Geochimica et Cosmochimica Acta. 2023. 366, 201-209. DOI: 10.1016/j.gca.2023.11.007.
112. Lambros, E., B. Link, M. Chow, F. Lipparini, S. Hammes-Schiffer, X. Li. Assessing Implicit and Explicit Polarizable Solvation Models for Nuclear–Electronic Orbital Systems: Quantum Proton Polarization and Solvation Energetics. J. Phys. Chem. A. 2023. 127(44) 9322-9333. DOI: 10.1021/acs.jpca.3c03153
111. Lee, J., E. Nakouzi, J. Heo, B. A. Legg, G. K. Schenter, D. Li, C. Park, H. Ma, J. Chun. Effects of particle shape and surface roughness on van der Waals interactions and coupling to dynamics in nanocrystals. J. Colloid Interface Sci. 2023. 652,1974-1983. DOI: 10.1016/j.jcis.2023.08.160.
110. Wei, Y.; E. T. Nienhuis; S. T. Mergelsberg; T. R. Graham; Q. Guo, G. K. Schenter; C. I. Pearce; A.E. Clark. Cation Coordination Polyhedra Lead to Multiple Lengthscale Organization in Aqueous Electrolytes. Chem. Commun. 2023. 59 (69), 10400-10403. DOI: 10.1039/D3CC02416D.
109. Riechers, S. L.; X. Zhang; J. A. LaVerne, K. M. Rosso. Direct Measurement of Mineral Dissolution Enhanced by X-ray Irradiation. J Phys. Chem. C. 2023. 127 (36), 17694-17699. DOI: 10.1021acs.jpcc.3c02817.
108. Liu, L.; B. A. Legg, W. Smith, L. M. Anovitz, X. Zhang, R. Harper, C. I. Pearce, K. M. Rosso, A. G. Stack, M. Bleuel, D. F. R. Mildner, G. K. Schenter, A. E. Clark, J. J. De Yoreo, J. Chun, E. Nakouzi. Predicting Outcomes of Nanoparticle Attachment by Connecting Atomistic, Interfacial, Particle, and Aggregate Scales. ACS Nano. 2023. 17(16), 15556-15567. DOI: 10.1021/acsnano.3c02145
Award Year 7
107. Pouvreau, M.; Q. Guo, H.-W. Wang, G.K. Schenter, C. I. Pearce, A. E. Clark, K. M. Rosso. An Efficient Reactive Force Field without Explicit Coordination Dependence for Studying Caustic Aluminum Chemistry. J. Phys. Chem. Lett. 2023. 14, 6743-6748. DOI: 10.1021/acs.jpclett.3c01176.
106. Nienhuis, E. T.; T. R. Graham; N. L. D'Annunzio; M. I. Kowalska; J. A. LaVerne; T. M. Orlando; J. G. Reynolds; D. M. Camaioni; K. M. Rosso; C. I. Pearce; E. D. Walter. Cations impact radical reaction dynamics in concentrated multicomponent aqueous solutions. J. Chem. Phys. 2023. 158(22): 224503. DOI: 10.1063/5.0153132.
105. Zhang, H., Z. Wang, Y. Zhao, W. Cui, X. Zhang, S. Wang, E. D. Walter, M. J. Sassi, C. I. Pearce, S. B. Clark, K. M. Rosso. Metal Ion (Cr3+, Eu3+,UO23+) Adsorption on Gibbsite Nanoplates. Eng. Sci. 2023. 24, 896. DOI: 10.30919/es896.
104. 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. 2023. 158(12), 124309. DOI: 10.1063/5.0099594.
103. 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
102. 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
101. 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. J Mol Liq. 2023. 377, 121470. DOI: 10.1016/j.molliq.2023.121470.
100. 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.
99. 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. 637, 326-339. DOI: 10.1016/j.jcis.2023.01.003.
98. 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. 126(39), 7033-7039. DOI: 10.1021/acs.jpca.2c05172.
97. 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.
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. 367(Part A), 120379. 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. 9(24), 6344-6357. 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. 24(35), 20988-21008. 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. 2022. 108(6), 1109-1116. 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. 9(19), 4864-4875. 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(23), 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. 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.
87. 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.
86. 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.
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. 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.
74. Briley. E.; Huestis, P.; Zhang, X.; Rosso, K. M.; LaVerne, J. A. Radiolysis of Thermally Dehydrated Gibbsite. Mater. Chem. Phys. 2021. 271, 124885. DOI: 10.1016/j.matchemphys.2021.124885.
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. 60(13), 9820-9832.
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(1), 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(14), 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. 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.
66. 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.
65. 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.
64. 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.
63. 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.
62. 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(1), 011304. DOI: 10.1063/5.0029725.
61. 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.
60. 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.
59. Lu, L.; Wildman, A.; Jenkins, A.J.; Young, L.; Clark, A. E.; Li, X. The “Hole” Story in Ionized Water from the Perspective of Ehrenfest Dynamics. J. Phys. Chem. Lett. 2020. 11(22), 9946-9951. DOI: 10.1021/acs.jpclett.0c02987.
58. 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
57. 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. Chapter 8, 201-257. DOI: 10.1021/bk-2020-1358.ch008.
56. 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.
55. 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.
54. Zhang, X. Applications of Kinetic Methods in Thermal Analysis: A Review. Eng. Sci. 2021. 14, 1-13. DOI: 10.30919/es8d1132. Invited Review Paper.
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.
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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.
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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
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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.
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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.
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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.
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Award Year 2
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.
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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.
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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.
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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, 2017, 34 (4), 1466-1472. DOI: 10.1021/acs.langmuir.7b02870.
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.
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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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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.