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Items: 1 to 50 of 129

1.

Effect of structure and composition on the electronic excitation induced amorphization of La2Ti2-xZrxO7 ceramics.

Sassi M, Kaspar T, Rosso KM, Spurgeon SR.

Sci Rep. 2019 Jun 3;9(1):8190. doi: 10.1038/s41598-019-44621-5.

2.

Anomalously low activation energy of nanoconfined MgCO3 precipitation.

Miller QRS, Kaszuba JP, Schaef HT, Bowden ME, McGrail BP, Rosso KM.

Chem Commun (Camb). 2019 Jun 11;55(48):6835-6837. doi: 10.1039/c9cc01337g.

PMID:
31139791
3.

Natural, incidental, and engineered nanomaterials and their impacts on the Earth system.

Hochella MF Jr, Mogk DW, Ranville J, Allen IC, Luther GW, Marr LC, McGrail BP, Murayama M, Qafoku NP, Rosso KM, Sahai N, Schroeder PA, Vikesland P, Westerhoff P, Yang Y.

Science. 2019 Mar 29;363(6434). pii: eaau8299. doi: 10.1126/science.aau8299. Review.

PMID:
30923195
4.

Visualizing the iron atom exchange front in the Fe(II)-catalyzed recrystallization of goethite by atom probe tomography.

Taylor SD, Liu J, Zhang X, Arey BW, Kovarik L, Schreiber DK, Perea DE, Rosso KM.

Proc Natl Acad Sci U S A. 2019 Feb 19;116(8):2866-2874. doi: 10.1073/pnas.1816620116. Epub 2019 Feb 7. Erratum in: Proc Natl Acad Sci U S A. 2019 Apr 2;116(14):7147.

PMID:
30733289
5.

Redistribution of Electron Equivalents between Magnetite and Aqueous Fe2+ Induced by a Model Quinone Compound AQDS.

Peng H, Pearce CI, N'Diaye AT, Zhu Z, Ni J, Rosso KM, Liu J.

Environ Sci Technol. 2019 Feb 19;53(4):1863-1873. doi: 10.1021/acs.est.8b05098. Epub 2019 Feb 11.

PMID:
30673270
6.

27Al Pulsed Field Gradient, Diffusion-NMR Spectroscopy of Solvation Dynamics and Ion Pairing in Alkaline Aluminate Solutions.

Graham TR, Han KS, Dembowski M, Krzysko AJ, Zhang X, Hu J, Clark SB, Clark AE, Schenter GK, Pearce CI, Rosso KM.

J Phys Chem B. 2018 Dec 6;122(48):10907-10912. doi: 10.1021/acs.jpcb.8b10145. Epub 2018 Nov 27.

PMID:
30354130
7.

Effects of Ionic Strength, Salt, and pH on Aggregation of Boehmite Nanocrystals: Tumbler Small-Angle Neutron and X-ray Scattering and Imaging Analysis.

Anovitz LM, Zhang X, Soltis J, Nakouzi E, Krzysko AJ, Chun J, Schenter GK, Graham TR, Rosso KM, De Yoreo JJ, Stack AG, Bleuel M, Gagnon C, Mildner DFR, Ilavsky J, Kuzmenko I.

Langmuir. 2018 Dec 26;34(51):15839-15853. doi: 10.1021/acs.langmuir.8b00865. Epub 2018 Dec 17.

PMID:
30350702
8.

Radiocesium interaction with clay minerals: Theory and simulation advances Post-Fukushima.

Okumura M, Kerisit S, Bourg IC, Lammers LN, Ikeda T, Sassi M, Rosso KM, Machida M.

J Environ Radioact. 2018 Oct 16:105809. doi: 10.1016/j.jenvrad.2018.09.007. [Epub ahead of print]

PMID:
30340873
9.

Accessing crystal-crystal interaction forces with oriented nanocrystal atomic force microscopy probes.

Zhang X, He Y, Liu J, Bowden ME, Kovarik L, Mao SX, Wang C, De Yoreo JJ, Rosso KM.

Nat Protoc. 2018 Sep;13(9):2005-2030. doi: 10.1038/s41596-018-0027-4.

PMID:
30190550
10.

X-ray Linear Dichroism in Apatite.

Stifler CA, Wittig NK, Sassi M, Sun CY, Marcus MA, Birkedal H, Beniash E, Rosso KM, Gilbert PUPA.

J Am Chem Soc. 2018 Sep 19;140(37):11698-11704. doi: 10.1021/jacs.8b05547. Epub 2018 Sep 5.

11.

Acidity Constants of the Hematite-Liquid Water Interface from Ab Initio Molecular Dynamics.

Gittus OR, von Rudorff GF, Rosso KM, Blumberger J.

J Phys Chem Lett. 2018 Sep 20;9(18):5574-5582. doi: 10.1021/acs.jpclett.8b01870. Epub 2018 Sep 12.

PMID:
30180586
12.

Impact of Solution Chemistry and Particle Anisotropy on the Collective Dynamics of Oriented Aggregation.

Nakouzi E, Soltis JA, Legg BA, Schenter GK, Zhang X, Graham TR, Rosso KM, Anovitz LM, De Yoreo JJ, Chun J.

ACS Nano. 2018 Oct 23;12(10):10114-10122. doi: 10.1021/acsnano.8b04909. Epub 2018 Sep 19.

PMID:
30180540
13.

Water Structure Controls Carbonic Acid Formation in Adsorbed Water Films.

Miller QRS, Ilton ES, Qafoku O, Dixon DA, Vasiliu M, Thompson CJ, Schaef HT, Rosso KM, Loring JS.

J Phys Chem Lett. 2018 Sep 6;9(17):4988-4994. doi: 10.1021/acs.jpclett.8b02162. Epub 2018 Aug 20.

PMID:
30107739
14.

In Situ 27Al NMR Spectroscopy of Aluminate in Sodium Hydroxide Solutions above and below Saturation with Respect to Gibbsite.

Graham TR, Dembowski M, Martinez-Baez E, Zhang X, Jaegers NR, Hu J, Gruszkiewicz MS, Wang HW, Stack AG, Bowden ME, Delegard CH, Schenter GK, Clark AE, Clark SB, Felmy AR, Rosso KM, Pearce CI.

Inorg Chem. 2018 Oct 1;57(19):11864-11873. doi: 10.1021/acs.inorgchem.8b00617. Epub 2018 Jul 23.

PMID:
30036042
15.

Ab Initio Molecular Dynamics Reveal Spectroscopic Siblings and Ion Pairing as New Challenges for Elucidating Prenucleation Aluminum Speciation.

Pouvreau M, Dembowski M, Clark SB, Reynolds JG, Rosso KM, Schenter GK, Pearce CI, Clark AE.

J Phys Chem B. 2018 Jul 26;122(29):7394-7402. doi: 10.1021/acs.jpcb.8b04377. Epub 2018 Jul 16.

PMID:
29936837
16.

Radiocesium interaction with clay minerals: Theory and simulation advances Post-Fukushima.

Okumura M, Kerisit S, Bourg IC, Lammers LN, Ikeda T, Sassi M, Rosso KM, Machida M.

J Environ Radioact. 2018 Sep;189:135-145. doi: 10.1016/j.jenvrad.2018.03.011. Epub 2018 Apr 14.

17.

Free-Energy Landscape of the Dissolution of Gibbsite at High pH.

Shen Z, Kerisit SN, Stack AG, Rosso KM.

J Phys Chem Lett. 2018 Apr 5;9(7):1809-1814. doi: 10.1021/acs.jpclett.8b00484. Epub 2018 Mar 27.

PMID:
29575896
18.

The Role of Defects in Fe(II)-Goethite Electron Transfer.

Notini L, Latta DE, Neumann A, Pearce CI, Sassi M, N'Diaye AT, Rosso KM, Scherer MM.

Environ Sci Technol. 2018 Mar 6;52(5):2751-2759. doi: 10.1021/acs.est.7b05772. Epub 2018 Feb 20.

PMID:
29405066
19.

Consequences of realistic embedding for the L2,3 edge XAS of α-Fe2O3.

Bagus PS, Nelin CJ, Sassi M, Ilton ES, Rosso KM.

Phys Chem Chem Phys. 2018 Feb 7;20(6):4396-4403. doi: 10.1039/c7cp06926j.

PMID:
29372200
20.

Synthesis of nanometer-sized fayalite and magnesium-iron(II) mixture olivines.

Qafoku O, Ilton ES, Bowden ME, Kovarik L, Zhang X, Kukkadapu RK, Engelhard MH, Thompson CJ, Schaef HT, McGrail BP, Rosso KM, Loring JS.

J Colloid Interface Sci. 2018 Apr 1;515:129-138. doi: 10.1016/j.jcis.2018.01.036. Epub 2018 Jan 10.

PMID:
29335180
21.

Analysis of X-ray adsorption edges: L2,3 edge of FeCl4.

Bagus PS, Nelin CJ, Ilton ES, Sassi MJ, Rosso KM.

J Chem Phys. 2017 Dec 14;147(22):224306. doi: 10.1063/1.5006223.

PMID:
29246056
22.

Redox potentials in the decaheme cytochrome MtrF: Poisson-Boltzmann vs. molecular dynamics simulations.

Breuer M, Rosso KM, Blumberger J.

Proc Natl Acad Sci U S A. 2017 Nov 21;114(47):E10028. doi: 10.1073/pnas.1716813114. Epub 2017 Nov 13. No abstract available.

23.

Direction-specific interaction forces underlying zinc oxide crystal growth by oriented attachment.

Zhang X, Shen Z, Liu J, Kerisit SN, Bowden ME, Sushko ML, De Yoreo JJ, Rosso KM.

Nat Commun. 2017 Oct 10;8(1):835. doi: 10.1038/s41467-017-00844-6.

24.

Transmutation effects on long-term Cs retention in phyllosilicate minerals from first principles.

Sassi M, Okumura M, Machida M, Rosso KM.

Phys Chem Chem Phys. 2017 Oct 11;19(39):27007-27014. doi: 10.1039/c7cp04496h.

PMID:
28956574
25.

Tipping Point for Expansion of Layered Aluminosilicates in Weakly Polar Solvents: Supercritical CO2.

Schaef HT, Loganathan N, Bowers GM, Kirkpatrick RJ, Yazaydin AO, Burton SD, Hoyt DW, Thanthiriwatte KS, Dixon DA, McGrail BP, Rosso KM, Ilton ES, Loring JS.

ACS Appl Mater Interfaces. 2017 Oct 25;9(42):36783-36791. doi: 10.1021/acsami.7b10590. Epub 2017 Oct 11.

PMID:
28952722
26.

First-Principles Fe L2,3-Edge and O K-Edge XANES and XMCD Spectra for Iron Oxides.

Sassi M, Pearce CI, Bagus PS, Arenholz E, Rosso KM.

J Phys Chem A. 2017 Oct 12;121(40):7613-7618. doi: 10.1021/acs.jpca.7b08392. Epub 2017 Oct 2.

PMID:
28933158
27.

Mechanisms and Rates of U(VI) Reduction by Fe(II) in Homogeneous Aqueous Solution and the Role of U(V) Disproportionation.

Collins RN, Rosso KM.

J Phys Chem A. 2017 Sep 7;121(35):6603-6613. doi: 10.1021/acs.jpca.7b05965. Epub 2017 Aug 25.

PMID:
28809500
28.

Tc(VII) and Cr(VI) Interaction with Naturally Reduced Ferruginous Smectite from a Redox Transition Zone.

Qafoku O, Pearce CI, Neumann A, Kovarik L, Zhu M, Ilton ES, Bowden ME, Resch CT, Arey BW, Arenholz E, Felmy AR, Rosso KM.

Environ Sci Technol. 2017 Aug 15;51(16):9042-9052. doi: 10.1021/acs.est.7b02191. Epub 2017 Jul 31.

PMID:
28703576
29.

Trends in mica-mica adhesion reflect the influence of molecular details on long-range dispersion forces underlying aggregation and coalignment.

Li D, Chun J, Xiao D, Zhou W, Cai H, Zhang L, Rosso KM, Mundy CJ, Schenter GK, De Yoreo JJ.

Proc Natl Acad Sci U S A. 2017 Jul 18;114(29):7537-7542. doi: 10.1073/pnas.1621186114. Epub 2017 Jul 5.

30.

Stochastic Simulation of Isotopic Exchange Mechanisms for Fe(II)-Catalyzed Recrystallization of Goethite.

Zarzycki P, Rosso KM.

Environ Sci Technol. 2017 Jul 5;51(13):7552-7559. doi: 10.1021/acs.est.7b01491. Epub 2017 Jun 23.

PMID:
28602094
31.

Direction-specific van der Waals attraction between rutile TiO2 nanocrystals.

Zhang X, He Y, Sushko ML, Liu J, Luo L, De Yoreo JJ, Mao SX, Wang C, Rosso KM.

Science. 2017 Apr 28;356(6336):434-437. doi: 10.1126/science.aah6902.

PMID:
28450642
32.

Improving the Performance of Hybrid Functional-Based Molecular Dynamics Simulation through Screening of Hartree-Fock Exchange Forces.

von Rudorff GF, Jakobsen R, Rosso KM, Blumberger J.

J Chem Theory Comput. 2017 May 9;13(5):2178-2184. doi: 10.1021/acs.jctc.6b01121. Epub 2017 Apr 6.

PMID:
28350956
33.

Dynamic Stabilization of Metal Oxide-Water Interfaces.

McBriarty ME, von Rudorff GF, Stubbs JE, Eng PJ, Blumberger J, Rosso KM.

J Am Chem Soc. 2017 Feb 22;139(7):2581-2584. doi: 10.1021/jacs.6b13096. Epub 2017 Feb 13.

PMID:
28173705
35.

Probing size-dependent electrokinetics of hematite aggregates.

Kedra-Królik K, Rosso KM, Zarzycki P.

J Colloid Interface Sci. 2017 Feb 15;488:218-224. doi: 10.1016/j.jcis.2016.11.004. Epub 2016 Nov 3.

PMID:
27835814
36.

In Situ Natural Abundance 17O and 25Mg NMR Investigation of Aqueous Mg(OH)2 Dissolution in the Presence of Supercritical CO2.

Hu MY, Deng X, Thanthiriwatte KS, Jackson VE, Wan C, Qafoku O, Dixon DA, Felmy AR, Rosso KM, Hu JZ.

Environ Sci Technol. 2016 Nov 15;50(22):12373-12384. Epub 2016 Oct 27.

PMID:
27718556
37.

Size dependent microbial oxidation and reduction of magnetite nano- and micro-particles.

Byrne JM, van der Laan G, Figueroa AI, Qafoku O, Wang C, Pearce CI, Jackson M, Feinberg J, Rosso KM, Kappler A.

Sci Rep. 2016 Aug 5;6:30969. doi: 10.1038/srep30969.

38.

Hematite(001)-liquid water interface from hybrid density functional-based molecular dynamics.

von Rudorff GF, Jakobsen R, Rosso KM, Blumberger J.

J Phys Condens Matter. 2016 Oct 5;28(39):394001. doi: 10.1088/0953-8984/28/39/394001. Epub 2016 Jul 28.

PMID:
27464954
39.

Fast Interconversion of Hydrogen Bonding at the Hematite (001)-Liquid Water Interface.

von Rudorff GF, Jakobsen R, Rosso KM, Blumberger J.

J Phys Chem Lett. 2016 Apr 7;7(7):1155-60. doi: 10.1021/acs.jpclett.6b00165. Epub 2016 Mar 15.

PMID:
26954334
40.

Flavin Binding to the Deca-heme Cytochrome MtrC: Insights from Computational Molecular Simulation.

Breuer M, Rosso KM, Blumberger J.

Biophys J. 2015 Dec 15;109(12):2614-2624. doi: 10.1016/j.bpj.2015.10.038.

41.

Proton Dynamics on Goethite Nanoparticles and Coupling to Electron Transport.

Zarzycki P, Smith DM, Rosso KM.

J Chem Theory Comput. 2015 Apr 14;11(4):1715-24. doi: 10.1021/ct500891a. Epub 2015 Mar 17.

PMID:
26574382
42.

Capturing ultrafast photoinduced local structural distortions of BiFeO3.

Wen H, Sassi M, Luo Z, Adamo C, Schlom DG, Rosso KM, Zhang X.

Sci Rep. 2015 Oct 14;5:15098. doi: 10.1038/srep15098.

43.

Potentiometric and electrokinetic signatures of iron(II) interactions with (α,γ)-Fe2O3.

Toczydłowska D, Kędra-Królik K, Nejbert K, Preočanin T, Rosso KM, Zarzycki P.

Phys Chem Chem Phys. 2015 Oct 21;17(39):26264-9. doi: 10.1039/c5cp03106k.

PMID:
26384152
44.

Ab Initio Modeling of Bulk and Intragranular Diffusion in Ni Alloys.

Alexandrov V, Sushko ML, Schreiber DK, Bruemmer SM, Rosso KM.

J Phys Chem Lett. 2015 May 7;6(9):1618-23. doi: 10.1021/acs.jpclett.5b00177. Epub 2015 Apr 15.

PMID:
26263324
45.

Dynamics of Magnesite Formation at Low Temperature and High pCO2 in Aqueous Solution.

Qafoku O, Dixon DA, Rosso KM, Schaef HT, Bowden ME, Arey BW, Felmy AR.

Environ Sci Technol. 2015 Sep 1;49(17):10736-44. doi: 10.1021/acs.est.5b02588. Epub 2015 Aug 11.

PMID:
26200317
46.

Evidence for Carbonate Surface Complexation during Forsterite Carbonation in Wet Supercritical Carbon Dioxide.

Loring JS, Chen J, Bénézeth P, Qafoku O, Ilton ES, Washton NM, Thompson CJ, Martin PF, McGrail BP, Rosso KM, Felmy AR, Schaef HT.

Langmuir. 2015 Jul 14;31(27):7533-43. doi: 10.1021/acs.langmuir.5b01052. Epub 2015 Jul 1.

PMID:
26079871
47.

Iron Atom Exchange between Hematite and Aqueous Fe(II).

Frierdich AJ, Helgeson M, Liu C, Wang C, Rosso KM, Scherer MM.

Environ Sci Technol. 2015 Jul 21;49(14):8479-86. doi: 10.1021/acs.est.5b01276. Epub 2015 Jun 26.

PMID:
26069932
48.

Multiscale model of metal alloy oxidation at grain boundaries.

Sushko ML, Alexandrov V, Schreiber DK, Rosso KM, Bruemmer SM.

J Chem Phys. 2015 Jun 7;142(21):214114. doi: 10.1063/1.4921940.

PMID:
26049486
49.

Ab initio modeling of Fe(II) adsorption and interfacial electron transfer at goethite (α-FeOOH) surfaces.

Alexandrov V, Rosso KM.

Phys Chem Chem Phys. 2015 Jun 14;17(22):14518-31. doi: 10.1039/c5cp00921a.

PMID:
25968615
50.

Correction to Atom Exchange between Aqueous Fe(II) and Structural Fe in Clay Minerals.

Neumann A, Wu L, Li W, Beard BL, Johnson CM, Rosso KM, Frierdich AJ, Scherer MM.

Environ Sci Technol. 2015 May 19;49(10):6362. doi: 10.1021/acs.est.5b01659. Epub 2015 May 5. No abstract available.

PMID:
25941880

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