Mason Group Research at the University of Iowa, established 2010:

63. Synthesis, characterization, and Density Functional Theory investigation of solid-state [UO2Cl4(H2O)]2- complex
H. Rajapaksha, S. E. Mason, T. Z. Forbes. Inorganic Chemistry, Accepted, 2023.

62.Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non-Covalent Interactions in a Uranyl Tetrahalide Model System
H. Rajapaksha, L. J. Augustine, S. E. Mason, T. Z Forbes. Angewandte Chemie, Accepted, 2023.

61.Influencing Bonding Interactions of the Neptunyl (V,VI) Cations with Electron-Donating and -Withdrawing Groups
L. J. Augustine, J. M. Kasper, T. Z. Forbes, S. E. Mason, E. R. Batista, P. Yang. Inorganic Chemistry, 62 (15) P6055-6064 2023.

60.Density Functional Theory Guided Investigation of Ligand-Induced Neptunyl-Neptunyl Interactions
L. J. Augustine, M. M. F. Pyrch, D. V. Kravchuk, J. M. Williams, S. E. Mason, T. Z. Forbes. European Journal of Inorganic Chemistry, 26 (14) e202200693 2023.

59.Periodic Density Functional Theory Calculations of Uranyl Tetrachloride Compounds Engaged in Uranyl/Cation and Uranyl/Hydrogen Interactions: Electronic Structure, Vibrational, and Thermodynamic Analyses
L. J. Augustine, H. Rajapaksha, M. Pyrch, M. Kasperski, T. Z. Forbes, S. E. Mason. Inorganic Chemistry, 62 (1) P372-380 2023.

58.Investigations of the Cobalt Hexamine Uranyl Carbonate System: Understanding the Influence of Charge and Hydrogen Bonding on the Modification of Vibrational Modes in Uranyl Compounds
M. Pyrch, J. L. Bjorklund, J. Williams, M. Kasperski, S. E. Mason, T. Z. Forbes. Inorganic Chemistry, 61(38) P15023-15036, 2022.

57. Binding of Polar and Hydrophobic Molecules at the LiCoO2(001)-water Interface: Force Field Development and Molecular Dynamics Simulations
D. Liang, J. Liu, H. Heinz, S. E. Mason, R. J. Hamers, Q. Cui. Nanoscale, 14, p7003-7014, 2022.

56. Metal Release and Electrical Properties of Lix(Ni1/3Mn1/3Co1/3)O2 
B. G. Hudson and S. E. Mason. Applied Sciences (Invited article, special issue on Complex Oxides), 12(8) p4065, 2022.

55. Use of Vibrational Spectroscopy to Identify the Formation of Neptunyl-Neptunyl Interactions: A Paired Density Functional Theory and Raman Spectroscopy Study
M. M. Pyrch, L. A. Augustine, J. A. Williams, S. E. Mason, and T. Z. Forbes. Dalton Transactions, 51, p4772-4785, 2022.

54. First-Principles Characterisation and Comparison of Clean, Hydrated, and Defect alpha-Al2O3 and alpha-Fe2O3 (110) Surfaces
A. Abbaspour Tamijani, L. J. Augustine, J. L. Bjorklund, J. G. Catalano, and S. E. Mason. Molecular Simulation, 48, p247-263 2022.

53. Adsorption of Small Organic Acids and Polyphenols on Hematite Surfaces: Density Functional Theory + Thermodynamics Analysis
L. J. Augustine, A. Abbaspour Tamijani, J. L. Bjorklund, H. A. Al-Abadleh, and S. E. Mason. Journal of Colloid and Interface Science, 609, 469-481, 2022.

52. Examining the Aufbau Principle and Ionization Energies: A Computational Exercise for the Introductory Level
I. K. Metz, J. W. Bennett, and S. E. Mason. Journal of Chemical Education, 98(12) p4017-4025 2021.

51. Reciprocal Redox Interactions of Lithium Cobalt Oxide Nanoparticles with Nicotinamide Adenine Dinucleotide (NADH) and Glutathione (GSG): Toward a Mechanistic Understanding of Nanoparticle-Biological Interactions
A. H. Henke, E. D. Laudadio, J. K. Hedlund, A. Abbaspour Tamijani, K. N. L. Hoang, S. E. Mason, C. J. Murphy, Z. V. Feng, and R. J. Hamers. Environmental Science: Nano, 8. p1749-1760 2021.

50. Density Functional Theory and Thermodynamics Analysis of MAl12 Keggin Substitution Reactions: Insights into Ion Incorporation and Experimental Confirmation
J. L. Bjorkjund, M. Shohel, J. W. Bennett, J. A. Smith, M. Carolan, E. Hollar, T. Z. Forbes, S. E. Mason. Journal of Chemical Physics, 154, 064303 2021. 

49. Formation of nanoscale [Ge4O16Al48(OH)108(H2O)24]20+ from condensation of ε-GeAl1128+ Keggin polycations
M. Shohel, J. L. Bjorkjund, J. A. Smith, D. V. Kravchuk, S. E. Mason, T. Z. Forbes. Angewandte Chemie, 60, p8755-8759 2021. 

48. Linking Solid State Reduction Mechanisms to Size-Dependent Reactivity of Metal Oxide Oxygen Carriers for Chemical Looping Combustion
H. Alalwan, L. Augustine, B. G. Hudson, J. Abeysinghe, E. G. Gillan, S. E. Mason, V. Grassian, and D. Cwiertny. ACS Applied Energy Materials, 4, p1163-1172 2021.

47. DFT + Thermodynamics of Inner-Sphere Oxyanion Adsorption on the Hydroxylated alpha-Al2O3(001) Surface
A. Abbaspour Tamijani, J. L. Bjorklund, L. Augustine, J. G. Catalano, and S. E. Mason. Langmuir, 44, p13166-13180 2020.

46. Advanced Material Modulation of Plant Nutritional and Phytohormone Status Suppresses Soybean Sudden Death Syndrome (SDS) and Increases Yield
C. Ma, J. Borgatta, B. G. Hudson, A. Abbaspour Tamijani, R. De La Torre-Roch, N. Zuvera-Mena, Y. Shen, W. H. Elmer, B. Xing, S. E. Mason, R. J. Hamers, and J. C. White. Nature Nanotechnology, 15, p1033-1042 2020.

45. Ga3+ incorporation into Al13 Keggin polyoxometalates and the formation of delta-(GaAl11)7+ and (Ga2.5Al28.5)+19 polycations
M. Shohel, J. L. Bjorklund, E. Ovrom, S. E. Mason, and T. Z. Forbes. Inorganic Chemistry, 59, p10461-10472 2020.

44. Emerging Investigator Series: First-Principles and Thermodynamics Comparison of Compositionally-Tuned Delafossites: Cation Release from the (001) Surface of Complex Metal Oxides
J. W. Bennett, D. T. Jones, B. G. Hudson, J. Melendez-Rivera, R. J. Hamers, and S. E. Mason. Environmental Science: Nano, 7, p1642-1651 2020.

43.  Impacts of Hydrogen Bonding Interactions with Np(V/VI)O2Cl4 Complexes: Vibrational Spectroscopy, Redox Behavior, and Computational Analysis 
M. Pyrch, J. L. Bjorklund, J. Williams, D. Parr IV, S. E. Mason, J. Leddy, and T. Z. Forbes. Dalton Transactions, 49, p6854-6866 2020.

42. ​​​ DFT and Thermodynamics Calculations of Surface Cation Release in LiCoO2
A. Abbaspour Tamijani, J. W. Bennett, D. T. Jones, N. Cartagena-Gonzalez, Z. R. Jones, E. D. Laudadio, R. J. Hamers, Juan A. Santana, and S. E. Mason. Applied Surface Science, 515, p145865 2020.

41. Efficient Conversion of CO2 to Formate Using Inexpensive and Easily Prepared Post-Transition Metal Alloy Catalysts
A. Hailu, A. Abbaspour Tamijani, S. E. Mason, and S. K. Shaw. ACS Energy & Fuels, 34 (3), p3467-3476 2020. 

40. Nickel Enrichment of Next-generation NMC Nanomaterials Alters Material Stability, Causing Unexpected Dissolution Behavior and Observed Toxicity to S. Oneidensis MR-1 and D. Magna
J. T. Buchman, E. A. Bennett, C. Wang, A. Abbaspour Tamijani, J. W. Bennett, B. G. Hudson, C. M. Green, P. L. Clement, B. Zhi, A. H. Henke, E. D. Laudadio, S. E. Mason, R. J. Hamers, R. D. Klaper, and C. L. Haynes. Environmental Science: Nano,  7, p571-587 2020.

39. A systematic determination of Hubbard U using the GBRV ultrasoft pseudopotential set
J. W. Bennett, B. G. Hudson, I. K. Metz, D. Liang, S. Spurgeon, Q. Cui, and S. E. Mason. Computational Materials Science, 170, p109-137 2019.

38. Actinyl-cation interactions:  Experimental and theoretical assessment of [Np(VI)O2Cl4]2- and [U(VI)O2Cl4]2- systems
J. L. Bjorklund, M. Pyrch, M. Basile, S. E. Mason, and T. Z. Forbes. Dalton Transactions, 48, p8861-8871 2019.

37. Molecular surface functionalization of carbon materials via radical-induced grafting of terminal alkenes
Y. Zhang, A. Abbaspour Tamijani, M. E. Taylor, B. Zhi, C. L. Haynes, S. E. Mason and R. J. Hamers. Journal of the American Chemical Society, 141, p8277-8288 2019.

36. Modeling of MAl12 Keggin Heteroatom Reactivity by Anion Adsorption
J. L. Bjorklund, J. W. Bennett, T. Z. Forbes, and S. E. Mason. Crystal Growth & Design, 19, p2820-2829 2019.

35. DFT Computed Dielectric Response and THz Spectra of Organic Co-Crystals and Their Constituent Components
J. W. Bennett, M. E. Raglione, S. M. Oburn, L. R. MacGillivray, M. A. Arnold, and S. E. Mason. Molecules, 24, p959 2019.

34. Methane Dissociation on α-Fe2O3 (0001) and Fe3O4 (111) Surfaces: First-Principles Insights into Chemical Looping Combustion
J. W. Bennett, X. Huang, Y. Fang, D. M. Cwiertny, V. H. Grassian, and S. E. Mason. Journal of Physical Chemistry C, 129, p6450-6463 2019.

33. A First-Principles and Thermodynamics Study of Compositionally-Tuned Complex Metal Oxides: Cation Release from the (001) Surface of Mn-rich Lithium Nickel Manganese Cobalt Oxide
J. W. Bennett, D. T. Jones, R. J. Hamers, and S. E. Mason. Inorganic Chemistry, 57, p13300-13311 2018.

32. Impact of Phosphate Adsorption on Complex Cobalt Oxide Nanoparticle Dispersibility in Aqueous Media
E. D. Laudadio, J. W. Bennett, C. Green,  S. E. Mason, and R. J. Hamers; Environmental Science and Technology, 52, p10186-10195 2018.

31. α-Fe2O3 Nanoparticles as Oxygen Carriers for Chemical Looping Combustion: An Integrated Materials Characterization Approach to Understanding Oxygen Carrier Performance, Reduction Mechanism, and Particle Size Effects
H. A. Alalwan, S. E. Mason. , V. H. Grassian, and D. M. Cwiertny; Energy and Fuels, 32, p7959-7970  2018.

30. Dissolution of Complex Metal Oxides from First-Principles and Thermodynamics: Cation Removal from the (001) Surface of Li(Ni1/3Mn1/3Co1/3)O2
J. W. Bennett, D. Jones, X. Huang, R. J. Hamers, and S. E. Mason.  Environmental Science and Technology, 52, p5792-5802  2018.

29. Density Functional Theory Study of Arsenate Adsorption onto Alumina Surfaces
K. W. Corum, A. Abbaspour Tamijani, and S. E. Mason.  Minerals, 8, p91 2018.

28. Analysis of Conformational Properties of Amine Ligands at the Gold/Water Interface with QM, MM, and QM/MM Simulations
D. Liang, J. Hong, F. Dong, J. W. Bennett, S. E. Mason, R. J. Hamers, and Q. Cui.  Physical Chemistry Chemical Physics, 20, p3349-62  2018.

27. Systematic Study of Aluminum Nanoclusters and Anion Adsorbates
J. W. Bennett, J. L. Bjorklund, T. Z. Forbes, and S. E. Mason.  Inorganic Chemistry, 56, p13014-28 2017.

26. Research Highlights: Comparing the Biological Response of Nanoparticle Solid Solutions
J. W. Bennett, C. Allen, S. Pramanik, M. J. Gallagher, N. V. Hudson-Smith, D. Jones, M. O. P. Krause, and S. E. Mason.  Environmental Science: Nano, Highlight (non-peer reviewed) 4, p1428-32 2017.

25.  Ab Initio Atomistic Thermodynamics Study of the (001) Surface of LiCoO2 in a Water Environment and  Implications for Reactivity under Ambient Conditions
X. Huang, J. W. Bennett, M. H. Hang, L. Laudadio, R. J. Hamers, and S. E. Mason.  Journal of Physical Chemistry C, 121, p5069-80 2017.

24.  Influence of Nickel Manganese Cobalt Oxide Nanoparticle Composition on Toxicity toward Shewanella Oneidensis MR-1: Redesigning for Reduced Biological Impact
I. L.. Gunsolus, M. N. Hang, N. V. Hudson-Smith, J. T. Buchman, J. W. Bennett, D.Conroy, S. E. Mason, R. J. Hamers and C. L. Haynes.  Environmental Science:  Nano, 4, p636-46 2017.

23.  Systematic Density Functional Theory Study of the Structural and Electronic Properties of Constrained and Fully Relaxed (0 0 1) Surfaces of Alumina and Hematite
K. W. Corum, X. Huang, J. W. Bennett, and S. E. Mason.  Molecular Simuation, 42, p406-19 2017.

22. Sustainable Nanotechnology:  Opportunities and Challenges for Theoretical/Computational Chemistry
Q. Cui, R. Hernandez, S. E. Mason, T. Frauenhein, J. A. Pedersen, and F. Geiger.  J. Phys. Chem. B, 120, p7297-7306 2016.

21. Using Density Functional Theory to Study Shape-Reactivity Relationships in Keggin Al-Nanoclusters
K. W. Corum and S. E. Mason.  Water Research, 102, p413-420 2016.

20. Determination of Shape-Reactivity Relationships in Al-Nanoclusters
S. E. Mason, K. W. Corum, and J. L. Bjorklund.  J. Phys: Conf. Ser. (peer-reviewed conference proceeding), accepted 2016.

19. Surface-Specific DFT + U Approach Applied to alpha-Fe2O3(0001)
X. Huang, S. K. Ramadugu, and S. E. Mason.  J. Phys. Chem. C, 120, p4919-4930 2016.

18. Characterization of Phosphate and Arsenate Adsorption onto Keggin-Tyle Al30 Cations by Experimental and Theoretical Methods
K. W. Corum, M. Fairley, D. Unruh, M. Payne, T. Z. Forbes, and S. E. Mason.  Inorganic Chemistry, 54, p8367--74 2015.

17. DFT Study of Antimony(V) Oxyanion Adsorption on alpha-Al2O3(1-102)
DFT Study of Sb(V) Oxyanion Adsorption on α-Al2O3(1-102)
S. K. Ramadugu and S. E. Mason.  J. Phys. Chem. C, 119, p18149, 2015.

16. Isolation and Characterization of the [Ga2Al18O8(OH)36(H2O)12]8+ Cluster: Cationic Variations on the Wells-Dawson topology
M. Fairley, K. W. Corum, A. Johns, D. K. Unruh, M. Basile, J. de Groot, S. E. Mason, and T. Z. Forbes.
Chemical Communications, 51, p12467-12469, 2015.

15. Fundamental Insights about Environmental Interface Reactivity from DFT Calculations of Geochemical Model Systems
S. E. Mason, K. W. Corum, and S. K. Ramadugu.
Surface Science 61 948-56 2014.

14. Establishing Trends in Inonic Adsorption on the Aqueous Aluminum Hydroxide Nanoparticle Al30
K. W. Corum and S. E. Mason.
Molecular Simulation 41 p146-155 2014.  (Invited, special issue on Recent Advances in the Molecular Simulation of Chemical Reactions.)

13. DFT-GGA Errors in NO Chemisorption Energies on (111) Transition Metal Surfaces
X. Huang and S. E. Mason.
Surface Science 621 p23-30 2014.

12. Contaminant Adsorption on Nanoscale Particles: Structural and Theoretical Characterization of Cu2+ Bonding on the Surface of Keggin-Type Polyaluminum (Al30) Molecular Species
S. Abeysinghe, K. W. Corum, D. L. Neff, S. E. Mason, and T. Z. Forbes.
Langmuir 29 p14124-14134 2013.

11. Comparative DFT Study of Inner-Sphere As(III) Complexes on Hydrated alpha-Fe2O3(0001) Surface Models
C. J. Goffinet and S. E. Mason.
Journal of Environmental Monitoring 14 p1860-1871 2012.  (Invited, Special Issue featuring Emerging Investigators.) Department News on SEM as an Emerging Investigator.

10. DFT Study of Sb(III) and Sb(V) Adsorption and Heterogeneous Oxidation on Hydrated Oxide Surfaces
S. E. Mason, T. P. Trainor, and C. J. Goffinet.
Computational and Theoretical Chemistry 987 p103-114 2012.  (Invited, Special Issue on Modeling in Materials Chemistry.)


SEM's postdoctoral research at NIST carried out from 2007-2010:


9. Hybridization-Reactivity Relationship in Pb(II) Adsorption on alpha-Al2O3-Water Interfaces: A DFT study
S. E. Mason, T. P. Trainor, and A. M. Chaka.
J. Phys. Chem. C 115 p4008-4021 2011.

8. Density Functional Theory Study of Clean, Hydrated, and Defective Alumina (1-102) Surfaces
S. E. Mason, C. R. Iceman, T. P. Trainor, and A. M. Chaka.
Phys. Rev. B 81 art. no. 125423 1-16 2010.

7. Molecular-Level Understanding of Environmental Interfaces Using Density Functional Theory Modeling
S. E. Mason, C. R. Iceman, T. P. Trainor, and A. M. Chaka.
Physics Procedia 4 p67-83 2010.

6. Pb(II) Adsorption on Isostructural Hydrated Alumina and Hematite (0001) Surfaces: A DFT Study
S. E. Mason, C. R. Iceman, K. S. Tanwar, T. P. Trainor, and A. M. Chaka.
J. Phys. Chem. C 119 p2159-2170 2009.  (Invited, Special Issue on Physical Chemistry of Environmental Interfaces.)


SEM's graduate research at Penn carried out from 2001-2007:


5. Spontaneous Formation of Dipolar Metal Nanoclusters
S. E. Mason, E. A. Sokol, and A. M. Rappe.
J. Phys. Chem. A 113 p4134-4137 2009.  (Part of the George C. Schatz Festschrift.)

4. Orbital-Specific Analysis of CO Chemisorption on Transition-Metal Surfaces
S. E. Mason, I. Grinberg, and A. M. Rappe.
J. Phys. Chem. C 112 p2963-1966 2008.

3. Structure and Polarization in the High Tc Ferroelectric Bi(Zn,Ti)O3-PbTiO3 Solid Solutions
I. Grinberg, M. R. Suchomol, W. Dmowski, S. E. Mason, H. Wu, P. J. Davies, and A. M. Rappe.
Phys. Rev. Lett. 98 at. no. 107601 1-4 2007.

2. Adsorbate-Adsorbate Interactions and Chemisorption at Different Coverages Studied by Accurate ab initio Calculations: CO on Transition Metal Surfaces
S. E. Mason, I. Grinberg, and A. M. Rappe.
J. Phys. Chem. B 110 p3816-3822 2006.  (Part of the Michael L. Klein Festschrift.)

1. First-Principles Extrapolation Method for Accurate CO Adsorption Energies on Metal Surfaces
S. E. Mason, I. Grinberg, and A. M. Rappe.
Phys. Rev. B Rapid Communication 69 art. no. 161401(R) 1-4 2004.