Hafner J - Search Results

1

Density-functional study of the cycloaddition of acrylonitrile on the Si(100) surface.

Cobian M, Ilakovac V, Carniato S, Capron N, Boureau G, Hirschl R, Hafner J. Cobian M, et al. Among authors: hafner j. J Chem Phys. 2004 May 22;120(20):9793-9. doi: 10.1063/1.1712969. J Chem Phys. 2004. PMID: 15267995

2

Ab initio density-functional study of the bridging addition of acrylonitrile on the Si(100) surface.

Cobian M, Boureau G, Hafner J, Kresse G. Cobian M, et al. Among authors: hafner j. J Chem Phys. 2005 Nov 1;123(17):174705. doi: 10.1063/1.2101507. J Chem Phys. 2005. PMID: 16375555

3

Structure and chemical reactivity of the polar three-fold surfaces of GaPd: a density-functional study.

Krajčí M, Hafner J. Krajčí M, et al. Among authors: hafner j. J Chem Phys. 2013 Mar 28;138(12):124703. doi: 10.1063/1.4795435. J Chem Phys. 2013. PMID: 23556738

4

All-atom modeling of anisotropic atomic fluctuations in protein crystal structures.

Hafner J, Zheng W. Hafner J, et al. J Chem Phys. 2011 Oct 14;135(14):144114. doi: 10.1063/1.3646312. J Chem Phys. 2011. PMID: 22010705

5

Ab initio molecular dynamics for liquid metals.

Kresse G, Hafner J. Kresse G, et al. Among authors: hafner j. Phys Rev B Condens Matter. 1993 Jan 1;47(1):558-561. doi: 10.1103/physrevb.47.558. Phys Rev B Condens Matter. 1993. PMID: 10004490 No abstract available.

6

Ab initio molecular dynamics for open-shell transition metals.

Kresse G, Hafner J. Kresse G, et al. Among authors: hafner j. Phys Rev B Condens Matter. 1993 Nov 1;48(17):13115-13118. doi: 10.1103/physrevb.48.13115. Phys Rev B Condens Matter. 1993. PMID: 10007687 No abstract available.

7

Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium.

Kresse G, Hafner J. Kresse G, et al. Among authors: hafner j. Phys Rev B Condens Matter. 1994 May 15;49(20):14251-14269. doi: 10.1103/physrevb.49.14251. Phys Rev B Condens Matter. 1994. PMID: 10010505 No abstract available.

8

Ab initio calculation of the structural and electronic properties of carbon and boron nitride using ultrasoft pseudopotentials.

Furthmüller J, Hafner J, Kresse G. Furthmüller J, et al. Among authors: hafner j. Phys Rev B Condens Matter. 1994 Dec 1;50(21):15606-15622. doi: 10.1103/physrevb.50.15606. Phys Rev B Condens Matter. 1994. PMID: 9975925 No abstract available.

9

Chemisorption of H on Pd(111): An ab initio approach with ultrasoft pseudopotentials.

Dong W, Kresse G, Furthmüller J, Hafner J. Dong W, et al. Among authors: hafner j. Phys Rev B Condens Matter. 1996 Jul 15;54(3):2157-2166. doi: 10.1103/physrevb.54.2157. Phys Rev B Condens Matter. 1996. PMID: 9986066 No abstract available.

10

Ab initio calculations of the cohesive, elastic, and dynamical properties of CoSi2 by pseudopotential and all-electron techniques.

Stadler R, Wolf W, Podloucky R, Kresse G, Furthmüller J, Hafner J. Stadler R, et al. Among authors: hafner j. Phys Rev B Condens Matter. 1996 Jul 15;54(3):1729-1734. doi: 10.1103/physrevb.54.1729. Phys Rev B Condens Matter. 1996. PMID: 9986018 No abstract available.

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