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Sara E. Mason, Ph.D. - Publications

Affiliations: 
2010 Chemistry University of Iowa, Iowa City, IA 
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60 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Rajapaksha H, Benthin GC, Kravchuk DV, Lightfoot H, Mason SE, Forbes TZ. Three-Dimensional Noncovalent Interaction Network within [NpOCl] Coordination Compounds: Influence on Thermochemical and Vibrational Properties. Inorganic Chemistry. PMID 37816161 DOI: 10.1021/acs.inorgchem.3c02502  0.748
2023 Rajapaksha H, Mason SE, Forbes TZ. Synthesis, Characterization, and Density Functional Theory Investigation of the Solid-State [UOCl(HO)] Complex. Inorganic Chemistry. 62: 14318-14325. PMID 37610833 DOI: 10.1021/acs.inorgchem.3c01725  0.742
2023 Rajapaksha H, Mason SE, Augustine LJ, Forbes T. Guiding Principles for the Rational Design of Hybrid Materials:  Use of DFT Methodology for Evaluating Non-Covalent Interactions in a Uranyl Tetrahalide Model System. Angewandte Chemie (International Ed. in English). e202305073. PMID 37177866 DOI: 10.1002/anie.202305073  0.743
2023 Augustine LJ, Kasper JM, Forbes TZ, Mason SE, Batista ER, Yang P. Influencing Bonding Interactions of the Neptunyl (V, VI) Cations with Electron-Donating and -Withdrawing Groups. Inorganic Chemistry. PMID 37000037 DOI: 10.1021/acs.inorgchem.2c04538  0.728
2022 Augustine LJ, Rajapaksha H, Pyrch MMF, Kasperski M, Forbes TZ, Mason SE. Periodic Density Functional Theory Calculations of Uranyl Tetrachloride Compounds Engaged in Uranyl-Cation and Uranyl-Hydrogen Interactions: Electronic Structure, Vibrational, and Thermodynamic Analyses. Inorganic Chemistry. PMID 36538814 DOI: 10.1021/acs.inorgchem.2c03476  0.757
2022 Pyrch MMF, Bjorklund JL, Williams JM, Kasperski M, Mason SE, Forbes TZ. 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. Inorganic Chemistry. PMID 36099332 DOI: 10.1021/acs.inorgchem.2c01982  0.773
2022 Pyrch MM, Augustine LJ, Williams JM, Mason SE, Forbes TZ. Use of vibrational spectroscopy to identify the formation of neptunyl-neptunyl interactions: a paired density functional theory and Raman spectroscopy study. Dalton Transactions (Cambridge, England : 2003). 51: 4772-4785. PMID 35253038 DOI: 10.1039/d2dt00200k  0.729
2021 Augustine LJ, Abbaspour Tamijani A, Bjorklund JL, Al-Abadleh HA, Mason SE. Adsorption of small organic acids and polyphenols on hematite surfaces: Density Functional Theory + thermodynamics analysis. Journal of Colloid and Interface Science. 609: 469-481. PMID 34887063 DOI: 10.1016/j.jcis.2021.11.043  0.805
2021 Bjorklund JL, Shohel M, Bennett JW, Smith JA, Carolan ME, Hollar E, Forbes TZ, Mason SE. Density functional theory and thermodynamics analysis of MAl Keggin substitution reactions: Insights into ion incorporation and experimental confirmation. The Journal of Chemical Physics. 154: 064303. PMID 33588534 DOI: 10.1063/5.0038962  0.798
2021 Shohel M, Bjorkjund JL, Smith JA, Kravchuk DV, Mason SE, Forbes T. Formation of nanoscale [Ge4O16Al48(OH)108(H2O)24]20+ from condensation of ε-GeAl128+ Keggin polycations. Angewandte Chemie (International Ed. in English). PMID 33482020 DOI: 10.1002/anie.202017321  0.741
2020 Tamijani AA, Bjorklund JL, Augustine L, Catalano JG, Mason SE. DFT + Thermodynamics of Inner-Sphere Oxyanion Adsorption on the Hydroxylated α-Al2O3(001) Surface. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 32946243 DOI: 10.1021/Acs.Langmuir.0C01203  0.813
2020 Shohel M, Bjorklund JL, Ovrom EA, Mason SE, Forbes TZ. Ga Incorporation into Al Keggin Polyoxometalates and the Formation of δ-(GaAl) and (GaAl) Polycations. Inorganic Chemistry. PMID 32683862 DOI: 10.1021/Acs.Inorgchem.0C00743  0.792
2020 Pyrch MM, Bjorklund JL, Williams JM, Parr Iv DL, Mason SE, Leddy J, Forbes TZ. Impacts of hydrogen bonding interactions with Np(v/vi)OCl complexes: vibrational spectroscopy, redox behavior, and computational analysis. Dalton Transactions (Cambridge, England : 2003). PMID 32383725 DOI: 10.1039/D0Dt00848F  0.765
2020 Bennett JW, Jones DT, Hudson BG, Melendez-Rivera J, Hamers RJ, Mason SE. Emerging investigator series: first-principles and thermodynamics comparison of compositionally-tuned delafossites: cation release from the (001) surface of complex metal oxides Environmental Science: Nano. 7: 1642-1651. DOI: 10.1039/C9En01304K  0.558
2020 Buchman JT, Bennett EA, Wang C, Abbaspour Tamijani A, Bennett JW, Hudson BG, Green CM, Clement PL, Zhi B, Henke AH, Laudadio ED, Mason SE, Hamers RJ, Klaper RD, Haynes CL. 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 Environmental Science: Nano. 7: 571-587. DOI: 10.1039/C9En01074B  0.529
2020 Abbaspour-Tamijani A, Bennett JW, Jones DT, Cartagena-Gonzalez N, Jones ZR, Laudadio ED, Hamers RJ, Santana JA, Mason SE. DFT and thermodynamics calculations of surface cation release in LiCoO2 Applied Surface Science. 515: 145865. DOI: 10.1016/J.Apsusc.2020.145865  0.62
2019 Bjorklund JL, Pyrch MM, Basile MC, Mason SE, Forbes TZ. Actinyl-cation interactions: experimental and theoretical assessment of [Np(vi)OCl] and [U(vi)OCl] systems. Dalton Transactions (Cambridge, England : 2003). PMID 31139781 DOI: 10.1039/C9Dt01753D  0.786
2019 Zhang Y, Tamijani AA, Taylor ME, Zhi B, Haynes CL, Mason SE, Hamers RJ. Molecular surface functionalization of carbon materials via radical-induced grafting of terminal alkenes. Journal of the American Chemical Society. PMID 31038938 DOI: 10.1021/Jacs.9B02369  0.424
2019 Bennett JW, Raglione ME, Oburn SM, MacGillivray LR, Arnold MA, Mason SE. DFT Computed Dielectric Response and THz Spectra of Organic Co-Crystals and Their Constituent Components. Molecules (Basel, Switzerland). 24. PMID 30857228 DOI: 10.3390/Molecules24050959  0.621
2019 Bennett JW, Huang X, Fang Y, Cwiertny DM, Grassian VH, Mason SE. Methane Dissociation on α-Fe2O3(0001) and Fe3O4(111) Surfaces: First-Principles Insights into Chemical Looping Combustion The Journal of Physical Chemistry C. 123: 6450-6463. DOI: 10.1021/Acs.Jpcc.8B08675  0.536
2019 Bjorklund JL, Bennett JW, Forbes TZ, Mason SE. Modeling of MAl12 Keggin Heteroatom Reactivity by Anion Adsorption Crystal Growth & Design. 19: 2820-2829. DOI: 10.1021/Acs.Cgd.9B00044  0.802
2019 Bennett JW, Hudson BG, Metz IK, Liang D, Spurgeon S, Cui Q, Mason SE. A systematic determination of hubbard U using the GBRV ultrasoft pseudopotential set Computational Materials Science. 170: 109137. DOI: 10.1016/J.Commatsci.2019.109137  0.569
2018 Bennett JW, Jones DT, Hamers RJ, Mason SE. 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. Inorganic Chemistry. PMID 30351064 DOI: 10.1021/Acs.Inorgchem.8B01855  0.768
2018 Laudadio ED, Bennett J, Green C, Mason SE, Hamers RJ. Impact of Phosphate Adsorption on Complex Cobalt Oxide Nanoparticle Dispersibility in Aqueous Media. Environmental Science & Technology. PMID 30078331 DOI: 10.1021/Acs.Est.8B02324  0.627
2018 Bennett J, Jones D, Huang X, Hamers RJ, Mason SE. Dissolution of complex metal oxides from first-principles and thermodynamics: Cation removal from the (001) surface of Li(NiMnCo)O. Environmental Science & Technology. PMID 29653050 DOI: 10.1021/Acs.Est.8B00054  0.791
2018 Corum K, Abbaspour Tamijani A, Mason S. Density Functional Theory Study of Arsenate Adsorption onto Alumina Surfaces Minerals. 8: 91. DOI: 10.3390/Min8030091  0.477
2018 Jones D, Bennett J, Hamers R, Mason S. Modeling the Dissolution of Compositionally-Tuned Complex Metal Oxides from First Principles Frontiers in Chemistry. 6. DOI: 10.3389/Conf.Fchem.2018.01.00022  0.53
2018 Alalwan HA, Mason SE, Grassian VH, Cwiertny DM. 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 Energy & Fuels. 32: 7959-7970. DOI: 10.1021/Acs.Energyfuels.8B01539  0.309
2017 Liang D, Hong J, Fang D, Bennett JW, Mason SE, Hamers RJ, Cui Q. Analysis of the conformational properties of amine ligands at the gold/water interface with QM, MM and QM/MM simulations. Physical Chemistry Chemical Physics : Pccp. PMID 29226924 DOI: 10.1039/C7Cp06709G  0.609
2017 Bennett JW, Bjorklund JL, Forbes TZ, Mason SE. Systematic Study of Aluminum Nanoclusters and Anion Adsorbates. Inorganic Chemistry. PMID 29048881 DOI: 10.1021/Acs.Inorgchem.7B01803  0.808
2017 Corum KW, Huang X, Bennett JW, Mason SE. Systematic density functional theory study of the structural and electronic properties of constrained and fully relaxed (0 0 1) surfaces of alumina and hematite Molecular Simulation. 43: 406-419. DOI: 10.1080/08927022.2017.1285402  0.603
2017 Bennett JW, Allen C, Pramanik S, Gallagher MJ, Hudson-Smith NV, Jones D, Krause MOP, Mason SE. Research highlights: comparing the biological response of nanoparticle solid solutions Environmental Science: Nano. 4: 1428-1432. DOI: 10.1039/C7En90025B  0.501
2017 Gunsolus IL, Hang MN, Hudson-Smith NV, Buchman JT, Bennett JW, Conroy D, Mason SE, Hamers RJ, Haynes CL. Influence of nickel manganese cobalt oxide nanoparticle composition on toxicity toward Shewanella oneidensis MR-1: redesigning for reduced biological impact Environmental Science: Nano. 4: 636-646. DOI: 10.1039/C6En00453A  0.514
2017 Huang X, Bennett JW, Hang MN, Laudadio ED, Hamers RJ, Mason SE. Ab Initio Atomistic Thermodynamics Study of the (001) Surface of LiCoO2 in a Water Environment and Implications for Reactivity under Ambient Conditions The Journal of Physical Chemistry C. 121: 5069-5080. DOI: 10.1021/Acs.Jpcc.6B12163  0.582
2016 Corum KW, Mason SE. Using density functional theory to study shape-reactivity relationships in Keggin Al-nanoclusters. Water Research. 102: 413-420. PMID 27393966 DOI: 10.1016/J.Watres.2016.06.043  0.803
2016 Cui Q, Hernandez R, Mason SE, Frauenheim T, Pedersen JA, Geiger FM. Sustainable Nanotechnology: Opportunities and Challenges for Theoretical/Computational Studies. The Journal of Physical Chemistry. B. PMID 27388532 DOI: 10.1021/Acs.Jpcb.6B03976  0.392
2016 Mason SE, Corum KW, Bjorklund JL. Determination of Shape-Reactivity Relationships in Al- Nanoclusters Journal of Physics: Conference Series. 750. DOI: 10.1088/1742-6596/750/1/012007  0.812
2016 Huang X, Ramadugu SK, Mason SE. Surface-Specific DFT + U Approach Applied to α-Fe2O3(0001) Journal of Physical Chemistry C. 120: 4919-4930. DOI: 10.1021/Acs.Jpcc.5B12144  0.489
2015 Corum KW, Fairley M, Unruh DK, Payne MK, Forbes TZ, Mason SE. Characterization of Phosphate and Arsenate Adsorption onto Keggin-Type Al30 Cations by Experimental and Theoretical Methods. Inorganic Chemistry. 54: 8367-74. PMID 26252808 DOI: 10.1021/Acs.Inorgchem.5B01039  0.794
2015 Fairley M, Corum KW, Johns A, Unruh DK, Basile M, de Groot J, Mason SE, Forbes TZ. Isolation and characterization of the [Ga2Al18O8(OH)36(H2O)12](8+) cluster: cationic variations on the Wells-Dawson topology. Chemical Communications (Cambridge, England). 51: 12467-9. PMID 26146343 DOI: 10.1039/C5Cc03069B  0.766
2015 Corum KW, Mason SE. Establishing trends in ion adsorption on the aqueous aluminium hydroxide nanoparticle Al30 Molecular Simulation. 41: 146-155. DOI: 10.1080/08927022.2014.895001  0.529
2015 Fairley M, Corum KW, Johns A, Unruh DK, Basile M, De Groot J, Mason SE, Forbes TZ. Isolation and characterization of the [Ga2Al18O8(OH)36(H2O)12]8+ cluster: Cationic variations on the Wells-Dawson topology Chemical Communications. 51: 12467-12469. DOI: 10.1039/c5cc03069b  0.304
2015 Ramadugu SK, Mason SE. DFT Study of Antimony(V) Oxyanion Adsorption on α-Al2O3(1102) Journal of Physical Chemistry C. 119: 18149-18159. DOI: 10.1021/Acs.Jpcc.5B02061  0.542
2015 Mason SE, Corum KW, Ramadugu SK. Fundamental insights about environmental interface reactivity from DFT calculations of geochemical model systems Surface Science. 631: 48-56. DOI: 10.1016/J.Susc.2014.07.033  0.503
2014 Huang X, Mason SE. DFT-GGA errors in NO chemisorption energies on (111) transition metal surfaces Surface Science. 621: 23-30. DOI: 10.1016/J.Susc.2013.09.024  0.476
2013 Abeysinghe S, Corum KW, Neff DL, Mason SE, Forbes TZ. Contaminant adsorption on nanoscale particles: structural and theoretical characterization of Cu2+ bonding on the surface of Keggin-type polyaluminum (Al30) molecular species. Langmuir : the Acs Journal of Surfaces and Colloids. 29: 14124-34. PMID 24144137 DOI: 10.1021/La402736T  0.798
2012 Goffinet CJ, Mason SE. Comparative DFT study of inner-sphere As(III) complexes on hydrated α-Fe2O3(0001) surface models. Journal of Environmental Monitoring : Jem. 14: 1860-71. PMID 22718082 DOI: 10.1039/C2Em30355H  0.501
2012 Mason SE, Trainor TP, Goffinet CJ. DFT study of Sb(III) and Sb(V) adsorption and heterogeneous oxidation on hydrated oxide surfaces Computational and Theoretical Chemistry. 987: 103-114. DOI: 10.1016/J.Comptc.2011.11.031  0.514
2011 Mason SE, Trainor TP, Chaka AM. Hybridization-reactivity relationship in Pb(II) adsorption on α-Al2O3-water interfaces: A DFT Study Journal of Physical Chemistry C. 115: 4008-4021. DOI: 10.1021/Jp108201F  0.516
2010 Mason SE, Iceman CR, Trainor TP, Chaka AM. Publisher's Note: Density functional theory study of clean, hydrated, and defective alumina(11¯02)surfaces [Phys. Rev. B81, 125423 (2010)] Physical Review B. 81. DOI: 10.1103/Physrevb.81.169901  0.333
2010 Mason SE, Iceman CR, Trainor TP, Chaka AM. Density functional theory study of clean, hydrated, and defective alumina (1 1̄ 02 ) surfaces Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.125423  0.345
2010 Mason SE, Iceman CR, Trainor TP, Chaka AM. Molecular-level understanding of environmental interfaces using density functional theory modeling Physics Procedia. 4: 67-83. DOI: 10.1016/J.Phpro.2010.08.010  0.448
2009 Mason SE, Sokol EA, Cooper VR, Rappe AM. Spontaneous formation of dipolar metal nanoclusters. The Journal of Physical Chemistry. A. 113: 4134-7. PMID 19290645 DOI: 10.1021/Jp8105088  0.784
2009 Mason SE, Iceman CR, Tanwar KS, Trainor TP, Chaka AM. Pb(II) adsorption on isostructural hydrated alumina and hematite (0001) surfaces: A DFT Study Journal of Physical Chemistry C. 113: 2159-2170. DOI: 10.1021/Jp807321E  0.479
2008 Mason SE, Grinberg I, Rappe AM. Orbital-specific analysis of CO chemisorption on transition-metal surfaces Journal of Physical Chemistry C. 112: 1963-1966. DOI: 10.1021/Jp075355K  0.68
2008 Mason SE, Chaka AM. Using first-principles DFT to study the reactivity of hydrated oxide surfaces Aiche Annual Meeting, Conference Proceedings.  0.334
2007 Grinberg I, Suchomel MR, Dmowski W, Mason SE, Wu H, Davies PK, Rappe AM. Structure and polarization in the high Tc ferroelectric Bi(Zn,Ti)O3-PbTiO3 solid solutions. Physical Review Letters. 98: 107601. PMID 17358566 DOI: 10.1103/Physrevlett.98.107601  0.654
2006 Mason SE, Grinberg I, Rappe AM. Adsorbate-adsorbate interactions and chemisorption at different coverages studied by accurate ab initio calculations: CO on transition metal surfaces. The Journal of Physical Chemistry. B. 110: 3816-22. PMID 16494441 DOI: 10.1021/Jp0548669  0.718
2004 Mason SE, Grinberg I, Rappe AM. First-principles extrapolation method for accurate CO adsorption energies on metal surfaces Physical Review B - Condensed Matter and Materials Physics. 69: 161401-1-161401-4. DOI: 10.1103/Physrevb.69.161401  0.704
2003 Yourdshahyan Y, Grinberg I, Sai N, Cooper VR, Mason SE, Rappe AM, Kauffman RP. Relating fundamental chemistry and smart materials with DFT calculations Proceedings - 2003 User Group Conference. 20-35. DOI: 10.1109/DODUGC.2003.1253370  0.776
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