De Leeuw NH - Search Results

1

The addition of CO₂ to four superbase ionic liquids: a DFT study.

Mercy M, Taylor SF, Jacquemin J, Hardacre C, Bell RG, De Leeuw NH. Mercy M, et al. Among authors: de leeuw nh. Phys Chem Chem Phys. 2015 Nov 21;17(43):28674-82. doi: 10.1039/c5cp05153c. Phys Chem Chem Phys. 2015. PMID: 26446045

2

A theoretical investigation of alpha-Fe2O3-Cr2O3 solid solutions.

Benny S, Grau-Crespo R, de Leeuw NH. Benny S, et al. Among authors: de leeuw nh. Phys Chem Chem Phys. 2009 Feb 7;11(5):808-15. doi: 10.1039/b815907f. Epub 2008 Dec 9. Phys Chem Chem Phys. 2009. PMID: 19290327

3

Hydrogen transfer and hydration properties of H(n)PO4(3-n) (n=0-3) in water studied by first principles molecular dynamics simulations.

Tang E, Di Tommaso D, de Leeuw NH. Tang E, et al. Among authors: de leeuw nh. J Chem Phys. 2009 Jun 21;130(23):234502. doi: 10.1063/1.3143952. J Chem Phys. 2009. PMID: 19548734

4

Structure and dynamics of the hydrated magnesium ion and of the solvated magnesium carbonates: insights from first principles simulations.

Di Tommaso D, de Leeuw NH. Di Tommaso D, et al. Among authors: de leeuw nh. Phys Chem Chem Phys. 2010 Jan 28;12(4):894-901. doi: 10.1039/b915329b. Epub 2009 Dec 2. Phys Chem Chem Phys. 2010. PMID: 20066374

5

Accuracy of the microsolvation-continuum approach in computing the pK(a) and the free energies of formation of phosphate species in aqueous solution.

Tang E, Di Tommaso D, de Leeuw NH. Tang E, et al. Among authors: de leeuw nh. Phys Chem Chem Phys. 2010 Nov 7;12(41):13804-15. doi: 10.1039/c0cp00175a. Epub 2010 Sep 23. Phys Chem Chem Phys. 2010. PMID: 20862433

6

A comparative DFT study of the mechanical and electronic properties of greigite Fe3S4 and magnetite Fe3O4.

Roldan A, Santos-Carballal D, de Leeuw NH. Roldan A, et al. Among authors: de leeuw nh. J Chem Phys. 2013 May 28;138(20):204712. doi: 10.1063/1.4807614. J Chem Phys. 2013. PMID: 23742505

7

Adsorption of methylamine on mackinawite (FES) surfaces: a density functional theory study.

Dzade NY, Roldan A, de Leeuw NH. Dzade NY, et al. Among authors: de leeuw nh. J Chem Phys. 2013 Sep 28;139(12):124708. doi: 10.1063/1.4822040. J Chem Phys. 2013. PMID: 24089796

8

A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe₃O₄.

Santos-Carballal D, Roldan A, Grau-Crespo R, de Leeuw NH. Santos-Carballal D, et al. Among authors: de leeuw nh. Phys Chem Chem Phys. 2014 Oct 21;16(39):21082-97. doi: 10.1039/c4cp00529e. Epub 2014 May 30. Phys Chem Chem Phys. 2014. PMID: 24874778

9

Aqueous Fe2S2 cluster: structure, magnetic coupling, and hydration behaviour from Hubbard U density functional theory.

Terranova U, de Leeuw NH. Terranova U, et al. Among authors: de leeuw nh. Phys Chem Chem Phys. 2014 Jul 14;16(26):13426-33. doi: 10.1039/c4cp00984c. Phys Chem Chem Phys. 2014. PMID: 24881882

10

The surface chemistry of NO(x) on mackinawite (FeS) surfaces: a DFT-D2 study.

Dzade NY, Roldan A, de Leeuw NH. Dzade NY, et al. Among authors: de leeuw nh. Phys Chem Chem Phys. 2014 Aug 7;16(29):15444-56. doi: 10.1039/c4cp01138d. Phys Chem Chem Phys. 2014. PMID: 24947554

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