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24 results
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Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics.
Kühne TD, Krack M, Mohamed FR, Parrinello M. Kühne TD, et al. Among authors: krack m. Phys Rev Lett. 2007 Feb 9;98(6):066401. doi: 10.1103/PhysRevLett.98.066401. Epub 2007 Feb 5. Phys Rev Lett. 2007. PMID: 17358962
Unravelling the mechanism of pressure induced amorphization of phase change materials.
Caravati S, Bernasconi M, Kühne TD, Krack M, Parrinello M. Caravati S, et al. Among authors: krack m. Phys Rev Lett. 2009 May 22;102(20):205502. doi: 10.1103/PhysRevLett.102.205502. Epub 2009 May 19. Phys Rev Lett. 2009. PMID: 19519039
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
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
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
CO2 Capture and Conversion on Rutile TiO2(110) in the Water Environment: Insight by First-Principles Calculations.
Yin WJ, Krack M, Wen B, Ma SY, Liu LM. Yin WJ, et al. Among authors: krack m. J Phys Chem Lett. 2015 Jul 2;6(13):2538-45. doi: 10.1021/acs.jpclett.5b00798. Epub 2015 Jun 18. J Phys Chem Lett. 2015. PMID: 26266731
Superionic conduction in substoichiometric LiAl alloy: an ab initio study.
Cucinotta CS, Miceli G, Raiteri P, Krack M, Kühne TD, Bernasconi M, Parrinello M. Cucinotta CS, et al. Among authors: krack m. Phys Rev Lett. 2009 Sep 18;103(12):125901. doi: 10.1103/PhysRevLett.103.125901. Epub 2009 Sep 18. Phys Rev Lett. 2009. PMID: 19792446
Probing the mechanical properties of hybrid inorganic-organic frameworks: a computational and experimental study.
Kosa M, Tan JC, Merrill CA, Krack M, Cheetham AK, Parrinello M. Kosa M, et al. Among authors: krack m. Chemphyschem. 2010 Aug 2;11(11):2332-6. doi: 10.1002/cphc.201000362. Chemphyschem. 2010. PMID: 20607713 No abstract available.
Prebiotic NH3 Formation: Insights from Simulations.
Stirling A, Rozgonyi T, Krack M, Bernasconi M. Stirling A, et al. Among authors: krack m. Inorg Chem. 2016 Feb 15;55(4):1934-9. doi: 10.1021/acs.inorgchem.5b02911. Epub 2016 Feb 2. Inorg Chem. 2016. PMID: 26831570
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
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