| Year |
Citation |
Score |
| 2024 |
Benthin GC, Rajapaksha H, Markun EL, Mason SE, Forbes TZ. Probing the protonation and reduction of heptavalent neptunium with computational guidance. Dalton Transactions (Cambridge, England : 2003). PMID 39297786 DOI: 10.1039/d4dt01706d |
0.729 |
|
| 2024 |
Scherrer SK, Rajapaksha H, Kravchuk DV, Mason SE, Forbes TZ. Impacts of trace level chromium on formation of superoxide within uranyl triperoxide complexes. Chemical Communications (Cambridge, England). PMID 39235134 DOI: 10.1039/d4cc03194f |
0.693 |
|
| 2024 |
Kruse S, Rajapaksha H, LaVerne J, Mason S, Forbes T. Radiation-Induced Defects in Uranyl Trinitrate Solids. Chemistry (Weinheim An Der Bergstrasse, Germany). e202400956. PMID 38619503 DOI: 10.1002/chem.202400956 |
0.719 |
|
| 2024 |
Rajapaksha H, Benthin GC, Markun EL, Mason SE, Forbes TZ. Synthesis, characterization, and density functional theory investigation of (CHN)[NpOCl] and Rb[NpOCl(HO)] chain structures. Dalton Transactions (Cambridge, England : 2003). PMID 38265201 DOI: 10.1039/d3dt03630h |
0.73 |
|
| 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 |
0.746 |
|
| 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 |
0.74 |
|
| 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 |
0.739 |
|
| 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 |
0.726 |
|
| 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 |
0.752 |
|
| 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 |
0.775 |
|
| 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 |
0.728 |
|
| 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 |
0.804 |
|
| 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 |
0.8 |
|
| 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 |
0.736 |
|
| 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 |
0.812 |
|
| 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 |
0.793 |
|
| 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 |
0.772 |
|
| 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 |
0.53 |
|
| 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 |
0.617 |
|
| 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 |
0.789 |
|
| 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 |
0.421 |
|
| 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 |
0.535 |
|
| 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 |
0.803 |
|
| 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 |
0.626 |
|
| 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 |
0.469 |
|
| 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 |
0.531 |
|
| 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 |
0.307 |
|
| 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 |
0.607 |
|
| 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 |
0.807 |
|
| 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 |
0.6 |
|
| 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 |
0.502 |
|
| 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 |
0.577 |
|
| 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 |
0.391 |
|
| 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 |
0.485 |
|
| 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 |
0.795 |
|
| 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 |
0.767 |
|
| 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 |
0.521 |
|
| 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 |
0.302 |
|
| 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 |
0.535 |
|
| 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 |
0.501 |
|
| 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 |
0.47 |
|
| 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 |
0.498 |
|
| 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 |
0.513 |
|
| 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 |
0.513 |
|
| 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 |
0.328 |
|
| 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 |
0.339 |
|
| 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 |
0.443 |
|
| 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 |
0.782 |
|
| 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 |
0.473 |
|
| 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 |
0.677 |
|
| 2008 |
Mason SE, Chaka AM. Using first-principles DFT to study the reactivity of hydrated oxide surfaces Aiche Annual Meeting, Conference Proceedings. |
0.33 |
|
| 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 |
0.653 |
|
| 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 |
0.712 |
|
| 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 |
0.699 |
|
| 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 |
0.775 |
|
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