Krack M - Search Results

1

Stability and Speciation of Hydrated Magnetite {111} Surfaces from Ab Initio Simulations with Relevance for Geochemical Redox Processes.

Katheras AS, Karalis K, Krack M, Scheinost AC, Churakov SV. Katheras AS, et al. Among authors: krack m. Environ Sci Technol. 2024 Jan 9;58(1):935-946. doi: 10.1021/acs.est.3c07202. Epub 2023 Dec 22. Environ Sci Technol. 2024. PMID: 38133817

2

First-principles study of nitrogen doping in cubic and amorphous Ge2Sb2Te5.

Caravati S, Colleoni D, Mazzarello R, Kühne TD, Krack M, Bernasconi M, Parrinello M. Caravati S, et al. Among authors: krack m. J Phys Condens Matter. 2011 Jul 6;23(26):265801. doi: 10.1088/0953-8984/23/26/265801. Epub 2011 Jun 15. J Phys Condens Matter. 2011. PMID: 21673401

3

First-principles study of crystalline and amorphous Ge(2)Sb(2)Te(5) and the effects of stoichiometric defects.

Caravati S, Bernasconi M, Kühne TD, Krack M, Parrinello M. Caravati S, et al. Among authors: krack m. J Phys Condens Matter. 2009 Jun 24;21(25):255501. doi: 10.1088/0953-8984/21/25/255501. Epub 2009 Jun 1. J Phys Condens Matter. 2009. PMID: 21828439

4

Pyrite in contact with supercritical water: the desolation of steam.

Stirling A, Rozgonyi T, Krack M, Bernasconi M. Stirling A, et al. Among authors: krack m. Phys Chem Chem Phys. 2015 Jul 14;17(26):17375-9. doi: 10.1039/c5cp01146a. Phys Chem Chem Phys. 2015. PMID: 26077541 Free article.

5

Isobaric-isothermal monte carlo simulations from first principles: application to liquid water at ambient conditions.

McGrath MJ, Siepmann JI, Kuo IF, Mundy CJ, VandeVondele J, Hutter J, Mohamed F, Krack M. McGrath MJ, et al. Among authors: krack m. Chemphyschem. 2005 Sep 5;6(9):1894-901. doi: 10.1002/cphc.200400580. Chemphyschem. 2005. PMID: 16080220

6

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car-Parrinello-like Approach.

Kühne TD, Krack M, Parrinello M. Kühne TD, et al. Among authors: krack m. J Chem Theory Comput. 2009 Feb 10;5(2):235-41. doi: 10.1021/ct800417q. Epub 2009 Jan 9. J Chem Theory Comput. 2009. PMID: 26610101

7

The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water.

VandeVondele J, Mohamed F, Krack M, Hutter J, Sprik M, Parrinello M. VandeVondele J, et al. Among authors: krack m. J Chem Phys. 2005 Jan 1;122(1):14515. doi: 10.1063/1.1828433. J Chem Phys. 2005. PMID: 15638682

8

Combined XAFS Spectroscopy and Ab Initio Study on the Characterization of Iron Incorporation by Montmorillonite.

Kéri A, Dähn R, Krack M, Churakov SV. Kéri A, et al. Among authors: krack m. Environ Sci Technol. 2017 Sep 19;51(18):10585-10594. doi: 10.1021/acs.est.7b01670. Epub 2017 Aug 29. Environ Sci Technol. 2017. PMID: 28792739

9

Characterization of Structural Iron in Smectites - An Ab Initio Based X-ray Absorption Spectroscopy Study.

Kéri A, Dähn R, Krack M, Churakov SV. Kéri A, et al. Among authors: krack m. Environ Sci Technol. 2019 Jun 18;53(12):6877-6886. doi: 10.1021/acs.est.8b06952. Epub 2019 Jun 7. Environ Sci Technol. 2019. PMID: 31120750

10

Iron Adsorption on Clays Inferred from Atomistic Simulations and X-ray Absorption Spectroscopy.

Kéri A, Dähn R, Marques Fernandes M, Scheinost AC, Krack M, Churakov SV. Kéri A, et al. Among authors: krack m. Environ Sci Technol. 2020 Oct 6;54(19):11886-11893. doi: 10.1021/acs.est.9b07962. Epub 2020 Sep 4. Environ Sci Technol. 2020. PMID: 32343570

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