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Graduate author *, Undergraduate author **, NSF-REU author+ advised by Dr. Li.

Peer-Reviewed Journal Papers

  • S. Gupta, L. Li, Invited Review Paper on “The Potential of Machine Learning for Enhancing CO2 Sequestration, Storage, and Utilization based Processes: A Brief Perspective”, TMS JOM, 74, 414–428, 2022.
  • O. A. Mass, C. K. Wilson, G. Barcenas*, E. A. Terpetschnig, O. M. Obukhova, O. S. Kolosova, A. L. Tatarets, L. Li, B. Yurke, W. B. Knowlton, R. D. Pensack, and J. Lee, “Influence of Hydrophobicity on Excitonic Coupling in DNA-Templated Indolenine Squaraine Dye Aggregates,” Journal of Physical Chemistry C, 126, 3475-3488, 2022.
  • E. L. Sikorski*, B. Jaques, L. Li, Issue Cover Paper, “First-Principles Magnetic Treatment of the Uranium Nitride (100) Surface and Effect on Corrosion Initiation,” Journal of Applied Physics, 130, 095301 (8pp), 2021.
  • H. Zhu, J. Russell, Z. Fang, P. Barnes, L Li, C. Efaw, A. Muenzer, J. May, K. Hamal, I. F. Cheng, P. Davis, E. Dufekd, H. Xiong, “A Comparison of Solid Electrolyte Interphase Formation and Evolution on Highly Oriented Pyrolytic and Disordered Graphite Negative Electrodes in Lithium-ion Batteries,” Small, 17, 2105292 (18pp), 2021.
  • Z. Fang, L. Li, D. Dixon, R. Fushimi, E. Dufek, “The Nature of Oxygen Adsorption on Defective Carbonaceous Materials,” The Journal of Physical Chemistry C, 125, 20686-20696, 2021.
  • W. Wong-Ng, G. McCandless, J. Culp, M. Lawson*, Y-S Chen, D. Siderius, L. Li, “Synchrotron Crystal Structure, Sorption Property, and Electronic Structure of the Flexible MOF, (Ni-4,4’azopyridine)[Ni(CN)4],” Solid State Science, 118, 106646 (10pp), 2021.
  • G. Barcenas*, A. Biaggne*, O. Mass, C. K. Wilson, O. M. Obukhova, O. S. Kalosova, A. L. Tatarets, E. Terpetschnig, R. D. Pensack, J. Lee, W. Knowlton, B. Yurke, L. Li*, “First-Principles Studies of Substituent Effect on Squaraine Dyes,” RSC Advances, 11, 19029-19040, 2021.
  • A. Biaggne*, G. Noble**, L. Li, Invited Paper on “Adsorption and Surface Diffusion of Metals on α-Al2O3 for Advanced Manufacturing Applications,” TMS JOM, 73, 1062-1070, 2021.
  • A. Biaggne*, W. Knowlton, B. Yurke, J. Lee, L. Li, “Substituent Effects on the Solubility and Electronic Properties of the Cyanine Dye Cy5: Density Functional and Time-Dependent Density Functional Theory Calculations,” Molecules, 26, 524 (16pp), 2021.
  • M. Lawson*, E. Graugnard, L. Li, “First-Principles Studies of MoF6 Absorption on Hydroxylated and Non-Hydroxylated Metal Oxide Surfaces and Implications for Atomic Layer Deposition of MoS2,” Applied Surface Science, 541, 148461 (7pp), 2021.
  • Z. Fang, L-C Wang, Y. Wang, E. Sikorski*, S. Tan, K. D. Li-Oakey, L. Li, G. Yablonsky, D. Dixon, R. Fushimi, “Pt-Assisted Carbon Remediation of Mo2C Materials for CO Disproportionation,” ACS Catalysis, 10, 1894-1911, 2020.
  • E. L. Sikorski*, T. H. da Silva*, L. Aagesen, B. Jaques, L. Li, “First-Principles Comparative Study of UN and Zr Corrosion,” Journal of Nuclear Materials, 523, 402-412, 2019.
  • M. Lawson*, I. Williamson*, Z-Y Ong, L. Li, “First-Principles Analysis of Structural Stability, Electronic and Phonon Transport Properties of Lateral MoS2-WX2 Heterostructures,” Computational Condensed Matter, 19, e00389 (9pp), 2019.
  • M. Lawson*, J. Horn, W. Wong-Ng, L. Espinal, S. H. Lapidus, H. G. Nguyen, Y. Meng, S. L. Suib, J. A. Kaduk, L. Li, Invited cover paper “First-principles study of carbon capture and storage properties of porous MnO2 octahedral molecular sieve OMS-5,” Powder Diffraction, 34, 13-20, 2019.
  • C. M. Efaw, T. da Silva*, P. H. Davis, L. Li, E. Graugnard, M. F. Hurley, “Toward Improving Ambient Volta Potential Measurements with SKPFM for Corrosion Studies,” Journal of The Electrochemical Society, 166, C1-C10, 2019.
  • J. W. Fothergill*, A. C. Hernandez**, W. Knowlton, B. Yurke, L. Li, “Ab-Initio Studies of Exciton Interactions of Cyanogen Dye Aggregates,” Journal of Physical Chemistry A, 122, 8989-8997, 2018.
  • A. I. Savva, K. A. Smith, M. Lawson*, S. R. Croft, A. E. Weltner, C. D. Jones, H. Bull, P. J. Simmons, L. Li, H. Xiong, “Defect Generation in TiO2 Nanotube Anodes via Heat Treatment in Various Atmospheres for Lithium-Ion Batteries,” Physical Chemistry Chemical Physics, 20, 22537-22546, 2018.
  • W. Wong-Ng, I. Williamson*, M. Lawson*, D. Siderius, J. Culp, Y-S Chen, L. Li, “Electronic Structure, Pore Size Distribution, and Sorption Characterization of an unusual MOF, {[Ni(dpbz)][Ni(CN)4]}n, dpbz=1,4-bis(4-pyridyl)benzene”, Journal of Applied Physics, 123, 245105 (8pp), 2018.
  • T. H. da Silva*, E. B. Nelson**, I. Williamson*, C. M. Efaw, E. Sapper, M. F. Hurley, L. Li, “First-Principles Surface Interaction Studies of Aluminum-Copper and Aluminum-Copper-Magnesium Secondary Phases in Aluminum Alloys,” Applied Surface Science, 439, 910-918, 2018.
  • W. Wong-Ng, G. Liu, I. Levin, I. Williamson*, A. Correa Hernandez**, J.A. Kaduk, L. Li, “Crystallographic studies of Ba12Nb8-xTaxCo4O36 (x=1,3,4,5,7),” Solid State Chemistry, 71, 3-7, 2017.
  • I. Williamson*, S. Li*, A. C. Hernandez**, M. Lawson**, Y. Chen, L. Li, “Structural, electrical, phonon, and optical properties of Ti- and V-doped two-dimensional MoS2,” Chemical Physics Letters, 674, 157-163, 2017.
  • S. C, Pandey, I. Williamson*, E. B. Nelson**, L. Li, “Electronic and vibrational properties of transition metal-oxides: Comparison of GGA, GGA+U, and hybrid approaches,” Chemical Physics Letters, 669, 1-8, 2017.
  • K. Tolman, R. Ubic, B. Liu, I. Williamson*, K. Bedke, E.B. Nelson**, L. Li, and X.M. Chen, “Empirical Evidence for A-site Order in Perovskites,” Journal of the American Ceramic Society, 100, 429-442, 2017.
  • W. Wong-Ng, G.  Liu, I. Levin, I. Williamson*, P. Ackerman+, K. R Talley, J. Martin, K. AlHamdan, J. A. Kaduk, L. Li, “X-ray Diffraction and Density Functional Theory Studies of R2FeCoO6 (R=Pr, Nd, Sm, Eu, Gd)”, Powder Diffraction, 31, 259-266, 2016.
  • I. Williamson*, A. Correa Hernandez**, W. Wong-Ng, and L. Li, “High-throughput computational screening of electrical and phonon properties of two-dimensional transition metal dichalcogenides,” TMS JOM, 68, 2666-2672, 2016.
  • I. Williamson*, L. J.-Y. Her+, X. Su, Y. Yan, W. Wong-Ng, L. Li, “Improved thermoelectric performance of (Fe,Co)Sb3-type skutterudites from first-principles,” Journal of Applied Physics 119, 055101 (8pp), 2016.
  • I. Williamson*, E. B. Nelson**, and L. Li, “Carbon dioxide sorption in a nanoporous octahedral molecular sieve,” Journal of Physics D: Applied Physics 48, 335304 (7pp), 2015.
  • W. Wong-Ng, J.A. Kaduk, D. L. Siderius, A. L. Allen, L. Espinal, B. M. Boyerinas, I. Levin, M.R. Suchomel, J. Ilavsky, L. Li, I. Williamson*, E. Cockayne, and H. Wu, “Reference Diffraction Patterns, Microstructure, and Pore Size Distribution for the Copper (II) benzene-1,3,5-tricarboxylate Metal Organic Framework (Cu-BTC) Compounds”,  Powder Diffraction 30, 2-13, 2015.
  • Y. G. Yan, W. Wong-Ng, L. Li, I. Levin, J. A. Kaduk, M. R. Suchomel, X. Sun, G. J. Tan, and X. F. Tang, “Structures and thermoelectric properties of double-filled (CaxCe1-x)Fe4Sb12 skutterudites,” Journal of Solid State Chemistry, 218, 221-229, 2014.
  • L Li, E. Cockayne, I. Williamson*, L. Espinal, and W. Wong-Ng, “First-Principles Studies of Carbon Dioxide Adsorption in Cryptomelane/Hollandite-Type Manganese Dioxide”, Chemical Physics Letters, 580, 120-125, 2013.
  • W. Wong-Ng , J.A. Kaduk , Q. Huang , L. Espinal , L. Li , J.W. Burress, “Investigation of NaY Zeolite with adsorbed CO2 by neutron powder diffraction”, Journal of Microposous and Mesoporous Materials, 172, 95-104, 2013.
  • L. Espinal, W. Wong-Ng, A. J. Allen, C. R. Snyder, C. Chiu, D. W. Siderius, L. Li, E. Cockayne, A. E. Espinal, and S. L. Suib, “Time dependent CO2 sorption hysteresis by octahedral molecular sieves with manganese oxide framework,” Journal of American Chemical Society, 134, 7944-7951, 2012.
  • E. Cockayne, and L. Li, “First-principles DFT+U studies of the atomic, electronic and magnetic structures of α-MnO2,” Chemical Physics Letter, 544, 53-58, 2012.
  • Y. N. Wu, L. Li, and H. P. Cheng, “First-principles studies of Ta2O5 polymorphs,” Physical Review B, 83, 144105 (9pp), 2011.
  • L. Li, Y. N. Wu, and H. P. Cheng, “First-principles calculations of Fe-doped C60 on h-BN/Ni(111) surface,” Journal of Chemical Physics, 132, 074702 (11pp), 2010.
  • L. Li, S. Reich, and J. Robertson, “Ab-initio simulations of nucleation of single-walled carbon nanotubes,” Solid State Phenomena, 121-123, 1037, 2007.
  • S. Reich, L. Li, and J. Robertson, “Epitaxial growth of carbon caps on Ni for chiral selectivity,” Physica Status Solidi (b), 243, 3494-3499, 2006.
  • L. Li, S. Reich, and J. Robertson, “Modeling the nucleation and chirality selection of carbon nanotubes,” Journal of Nanoscience and nanotechnology, 6, 1290-1297, 2006.
  • S. Reich, L. Li, and J. Robertson, “Control the chirality of carbon nanotubes by epitaxial growth,” Chemical Physics Letter, 421, 469-472, 2006.
  • L. Li, S. Reich, and J. Robertson, “Defect energies of graphite: Density-functional calculations,” Physical Review B, 72, 184109 (10pp), 2005.
  • S. Reich, L. Li, and J. Robertson, “Structure and formation energy of carbon nanotube caps,” Physical Review B, 72, 165423 (8pp), 2005.

Conference Proceedings

  • E. L. Sikorski*, E. B. Nelson**, S C. Middleburgh, L. Li, “Computational Studies of Amorphous UO2 for Grain Boundary Behavior,” Top Fuel 2019 Conference Proceedings, Sep 2019.
  • J. K. Watkins, E. Sikorski*, L. Li, B. J. Jaques, “Improved Hydrothermal Corrosion Resistance of UN Fuel Forms via Addition of Metallic Constituents,” Top Fuel 2019 Conference Proceedings, Sep 2019.
  • I. Williamson*, M. Lawson*, S. Li, Y. Chen, and L. Li, “Metal-Site Dopants in Two-Dimensional Transition Metal Dichalcogenides,” 2019 IEEE-WMED Conference Proceedings, Apr 2019, DOI: 10.1109/WMED.2019.8714147.
  • T. H. da Silva*, D. Butler, A. Biaggne, N. Kandadai, H. Subbaraman, J. Daw, L. Li, “First-Principles Studies of Dopant and Radiation Defect Effects on Optical Fiber Sensors,” 11th Nuclear Plant Instrumentation, Control and Human-Machine Interface Technologies (NPIC&HMIT) Conference Proceedings, Feb 2019.
  • L. Li, “Integrating Computational Modeling Modules into Undergraduate Materials Science and Engineering Education”, ASEE’s 123rd Annual Conference, 2016.
  • I. Williamson*, E. B. Nelson**, and L. Li, “Carbon Dioxide Capture Properties of One-Dimensional Nanoporous Octahedral Molecular Sieve”, 2014 MS&T conference proceedings, 2, 1293-1297, 2014.
  • L. Li, E. Cockayne, “Nanoporous Materials by Design for Carbon Capture and Storage”, Proceedings of American Chemical Society, Division of Fuel Chemistry, 58, 737-738, 2013.
  • L Li, E. Cockayne, I. Williamson*, L. Espinal, and W. Wong-Ng, “Carbon storage properties of OMS-2 manganese oxide”, Proceedings of American Chemical Society, Division of Fuel Chemistry, 57, 297-298, 2012.

Book Editor

  • S. Gupta, L. Li, M. K. Mahapatra, Special Topic on “Materials Recovery for Next-generation Functional Materials”, TMS JOM, Volume 73, issue 4, Apr 2021.
  • L. Li, W. Wong-Ng, K. Huang, L. Cook, Materials and Processes for CO2 Capture, Conversion and Sequestration, Wiley press, published in Aug, 2018, ISBN: 978-1-119-23103-5.
  • L. Li, L. Bartolo, Special issue on “Metal-Organic Frameworks (MOFs): Energy and Informatics,” Open Access Journal Crystals, 2015.
  • L. Li, W. Wong-Ng, J. Jarp, Polymer Composites for Energy Harvesting, Conversion and Storage, Volume 1161, American Chemical Society, Washington DC, Jul 7 2014, ISBN13: 9780841229365; DOI: 10.1021/bk-2014-1161