Rosso K - Search Results

1

pH dependent reactivity of boehmite surfaces from first principles molecular dynamics.

Smith W, Pouvreau M, Rosso K, Clark AE. Smith W, et al. Among authors: rosso k. Phys Chem Chem Phys. 2022 Jun 15;24(23):14177-14186. doi: 10.1039/d2cp00534d. Phys Chem Chem Phys. 2022. PMID: 35583197

2

Molecular dynamics investigation of ferrous-ferric electron transfer in a hydrolyzing aqueous solution: calculation of the pH dependence of the diabatic transfer barrier and the potential of mean force.

Rustad JR, Rosso KM, Felmy AR. Rustad JR, et al. J Chem Phys. 2004 Apr 22;120(16):7607-15. doi: 10.1063/1.1687318. J Chem Phys. 2004. PMID: 15267673

3

Surface potentials of (001), (012), (113) hematite (α-Fe2O3) crystal faces in aqueous solution.

Chatman S, Zarzycki P, Rosso KM. Chatman S, et al. Phys Chem Chem Phys. 2013 Sep 7;15(33):13911-21. doi: 10.1039/c3cp52592a. Epub 2013 Jul 11. Phys Chem Chem Phys. 2013. PMID: 23846741

4

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

Alexandrov V, Rosso KM. Alexandrov V, et al. Phys Chem Chem Phys. 2015 Jun 14;17(22):14518-31. doi: 10.1039/c5cp00921a. Phys Chem Chem Phys. 2015. PMID: 25968615

5

First-Principles Fe L_2,3-Edge and O K-Edge XANES and XMCD Spectra for Iron Oxides.

Sassi M, Pearce CI, Bagus PS, Arenholz E, Rosso KM. Sassi M, et al. J Phys Chem A. 2017 Oct 12;121(40):7613-7618. doi: 10.1021/acs.jpca.7b08392. Epub 2017 Oct 2. J Phys Chem A. 2017. PMID: 28933158

6

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

Sassi M, Okumura M, Machida M, Rosso KM. Sassi M, et al. Phys Chem Chem Phys. 2017 Oct 11;19(39):27007-27014. doi: 10.1039/c7cp04496h. Phys Chem Chem Phys. 2017. PMID: 28956574

7

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. Pouvreau M, et al. Among authors: rosso km. J Phys Chem B. 2018 Jul 26;122(29):7394-7402. doi: 10.1021/acs.jpcb.8b04377. Epub 2018 Jul 16. J Phys Chem B. 2018. PMID: 29936837

8

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. Graham TR, et al. Among authors: rosso km. Inorg Chem. 2018 Oct 1;57(19):11864-11873. doi: 10.1021/acs.inorgchem.8b00617. Epub 2018 Jul 23. Inorg Chem. 2018. PMID: 30036042

9

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

Gittus OR, von Rudorff GF, Rosso KM, Blumberger J. Gittus OR, et al. J Phys Chem Lett. 2018 Sep 20;9(18):5574-5582. doi: 10.1021/acs.jpclett.8b01870. Epub 2018 Sep 12. J Phys Chem Lett. 2018. PMID: 30180586

10

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. Graham TR, et al. Among authors: rosso km. J Phys Chem B. 2018 Dec 6;122(48):10907-10912. doi: 10.1021/acs.jpcb.8b10145. Epub 2018 Nov 27. J Phys Chem B. 2018. PMID: 30354130

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