Frauenheim T - Search Results

1

Treatment of collinear and noncollinear electron spin within an approximate density functional based method.

Köhler C, Frauenheim T, Hourahine B, Seifert G, Sternberg M. Köhler C, et al. Among authors: frauenheim t. J Phys Chem A. 2007 Jul 5;111(26):5622-9. doi: 10.1021/jp068802p. Epub 2007 Apr 12. J Phys Chem A. 2007. PMID: 17428041

2

Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon.

Porezag D, Frauenheim T, Köhler T, Seifert G, Kaschner R. Porezag D, et al. Among authors: frauenheim t. Phys Rev B Condens Matter. 1995 May 15;51(19):12947-12957. doi: 10.1103/physrevb.51.12947. Phys Rev B Condens Matter. 1995. PMID: 9978089 No abstract available.

3

Density-functional-based construction of transferable nonorthogonal tight-binding potentials for Si and SiH.

Frauenheim T, Weich F, Köhler T, Uhlmann S, Porezag D, Seifert G. Frauenheim T, et al. Phys Rev B Condens Matter. 1995 Oct 15;52(15):11492-11501. doi: 10.1103/physrevb.52.11492. Phys Rev B Condens Matter. 1995. PMID: 9980258 No abstract available.

4

Dimer-row pattern formation in diamond (100) growth.

Skokov S, Weiner B, Frenklach M, Frauenheim T, Sternberg M. Skokov S, et al. Among authors: frauenheim t. Phys Rev B Condens Matter. 1995 Aug 15;52(7):5426-5432. doi: 10.1103/physrevb.52.5426. Phys Rev B Condens Matter. 1995. PMID: 9981734 No abstract available.

5

Density-functional-based construction of transferable nonorthogonal tight-binding potentials for B, N, BN, BH, and NH.

Widany J, Frauenheim T, Köhler T, Sternberg M, Porezag D, Jungnickel G, Seifert G. Widany J, et al. Among authors: frauenheim t. Phys Rev B Condens Matter. 1996 Feb 15;53(8):4443-4452. doi: 10.1103/physrevb.53.4443. Phys Rev B Condens Matter. 1996. PMID: 9983998 No abstract available.

6

Structure and electronic properties of MoS2 nanotubes.

Seifert G, Terrones H, Terrones M, Jungnickel G, Frauenheim T. Seifert G, et al. Among authors: frauenheim t. Phys Rev Lett. 2000 Jul 3;85(1):146-9. doi: 10.1103/PhysRevLett.85.146. Phys Rev Lett. 2000. PMID: 10991180

7

Nanotube composites: novel SiO2 coated carbon nanotubes.

Seeger T, Köhler T, Frauenheim T, Grobert N, Rühle M, Terrones M, Seifert G. Seeger T, et al. Among authors: frauenheim t. Chem Commun (Camb). 2002 Jan 7;(1):34-5. doi: 10.1039/b109441f. Chem Commun (Camb). 2002. PMID: 12120297

8

Computational studies on polymer adhesion at the surface of gamma-Al2O3. I. The adsorption of adhesive component molecules from the gas phase.

Knaup JM, Köhler C, Frauenheim T, Blumenau AT, Amkreutz M, Schiffels P, Schneider B, Hennemann OD. Knaup JM, et al. Among authors: frauenheim t. J Phys Chem B. 2006 Oct 19;110(41):20460-8. doi: 10.1021/jp063814w. J Phys Chem B. 2006. PMID: 17034231

9

An efficient LDA+U based tight binding approach.

Sanna S, Hourahine B, Gallauner T, Frauenheim T. Sanna S, et al. Among authors: frauenheim t. J Phys Chem A. 2007 Jul 5;111(26):5665-70. doi: 10.1021/jp0701237. Epub 2007 Apr 7. J Phys Chem A. 2007. PMID: 17417827

10

Initial steps toward automating the fitting of DFTB Erep(r).

Knaup JM, Hourahine B, Frauenheim T. Knaup JM, et al. Among authors: frauenheim t. J Phys Chem A. 2007 Jul 5;111(26):5637-41. doi: 10.1021/jp0688097. Epub 2007 Apr 12. J Phys Chem A. 2007. PMID: 17428042

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