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1

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

Porezag, D., Frauenheim, Th., Köhler, Th., Seifert, G., Kaschner, R.

Journal:

Physical Review B

Year:

1995

Language:

english

File:

PDF, 501 KB

english, 1995

2

DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method †

Aradi, B., Hourahine, B., Frauenheim, Th.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 167 KB

english, 2007

3

Structure, stability, and vibrational properties of polymerized

Porezag, Dirk, Pederson, Mark R., Frauenheim, Th., Köhler, Th.

Journal:

Physical Review B

Year:

1995

Language:

english

File:

PDF, 619 KB

english, 1995

4

Graphitization Effects on Diamond Surfaces and the Diamond/Graphite Interface

G. Jungnickel, D. Porezag, Th. Frauenheim, M. I. Heggie, W. R. L. Lambrecht, B. Segall, J. C. Angus

Journal:

physica status solidi (a)

Year:

1996

Language:

english

File:

PDF, 1.48 MB

english, 1996

5

Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

Elstner, M., Porezag, D., Jungnickel, G., Elsner, J., Haugk, M., Frauenheim, Th., Suhai, S., Seifert, G.

Journal:

Physical Review B

Year:

1998

Language:

english

File:

PDF, 239 KB

english, 1998

6

π bonding versus electronic-defect generation: An examination of band-gap properties in amorphous carbon

Stephan, U., Frauenheim, Th., Blaudeck, P., Jungnickel, G.

Journal:

Physical Review B

Year:

1994

Language:

english

File:

PDF, 1.71 MB

english, 1994

7

Stability, chemical bonding, and vibrational properties of amorphous carbon at different mass densities

Köhler, Th., Frauenheim, Th., Jungnickel, G.

Journal:

Physical Review B

Year:

1995

Language:

english

File:

PDF, 357 KB

english, 1995

8

Interaction of Oxygen with Threading Dislocations in GaN

R. Jones, J. Elsner, M. Haugk, R. Gutierrez, Th. Frauenheim, M. I. Heggie, S. Öberg, P. R. Briddon

Journal:

physica status solidi (a)

Year:

1999

Language:

english

File:

PDF, 153 KB

english, 1999

9

Electrical transport and electronic properties of a amorphous carbon thin films

Th. Frauenheim, U. Stephan, K. Bewilogua, F. Jungnickel, P. Blaudeck, E. Fromm

Journal:

Thin Solid Films

Year:

1989

Language:

english

File:

PDF, 709 KB

english, 1989

10

Heat dissipation and non-equilibrium phonon distributions in molecular devices

A. Pecchia, G. Romano, A. Gagliardi, Th. Frauenheim, A. Di Carlo

Journal:

Journal of Computational Electronics

Year:

2007

Language:

english

File:

PDF, 352 KB

english, 2007

11

Photoemission study of amorphous carbon modifications and comparison with calculated densities of states

Schäfer, J., Ristein, J., Graupner, R., Ley, L., Stephan, U., Frauenheim, Th., Veerasamy, V., Amaratunga, G., Weiler, M., Ehrhardt, H.

Journal:

Physical Review B

Year:

1996

Language:

english

File:

PDF, 239 KB

english, 1996

12

Stability, reconstruction, and electronic properties of diamond (100) and (111) surfaces

Frauenheim, Th., Stephan, U., Blaudeck, P., Porezag, D., Busmann, H.-G., Zimmermann-Edling, W., Lauer, S.

Journal:

Physical Review B

Year:

1993

Language:

english

File:

PDF, 1.89 MB

english, 1993

13

Atomic structure and physical properties of amorphous carbon and its hydrogenated analogs

Frauenheim, Th., Blaudeck, P., Stephan, U., Jungnickel, G.

Journal:

Physical Review B

Year:

1993

Language:

english

File:

PDF, 565 KB

english, 1993

14

Structural properties of amorphous hydrogenated carbon. IV. A molecular-dynamics investigation and comparison to experiments

Jungnickel, G., Frauenheim, Th., Porezag, D., Blaudeck, P., Stephan, U., Newport, R.

Journal:

Physical Review B

Year:

1994

Language:

english

File:

PDF, 574 KB

english, 1994

15

On the graphitization of diamond surfaces: the importance of twins

Jungnickel, G., Latham, C.D., Heggie, M.I., Frauenheim, Th.

Journal:

Diamond and Related Materials

Year:

1996

Language:

english

File:

PDF, 729 KB

english, 1996

16

Boronated tetrahedral amorphous carbon (ta-C:B)

Chhowalla, M., Yin, Y., Amaratunga, G.A.J., McKenzie, D.R., Frauenheim, Th.

Journal:

Diamond and Related Materials

Year:

1997

Language:

english

File:

PDF, 767 KB

english, 1997

17

Structure and chemical bonding in amorphous diamond

Jungnickel, G., Köhler, Th., Frauenheim, Th., Haase, M., Blaudeck, P., Stephan, U.

Journal:

Diamond and Related Materials

Year:

1996

Language:

english

File:

PDF, 1.09 MB

english, 1996

18

Stability and reconstruction of diamond (100) and (111) surfaces

Frauenheim, Th., Stephan, U., Blaudeck, P., Porezag, D., Busmann, H.-G., Zimmermann-Edling, W.

Journal:

Diamond and Related Materials

Year:

1994

Language:

english

File:

PDF, 1.02 MB

english, 1994

19

Structure and chemical bonding in high density amorphous carbon

Jungnickel, G., Kühn, M., Deutschmann, S., Richter, F., Stephan, U., Blaudeck, P., Frauenheim, Th.

Journal:

Diamond and Related Materials

Year:

1994

Language:

english

File:

PDF, 925 KB

english, 1994

20

Molecular dynamic investigations of amorphous carbon: π bonding vs. electronic defect generation

Frauenheim, Th., Stephan, U., Blaudeck, P., Jungnickel, G.

Journal:

Diamond and Related Materials

Year:

1994

Language:

english

File:

PDF, 788 KB

english, 1994

21

Density-functional based tight-binding calculations on zinc–blende type BC2N-crystals

Widany, J., Verwoerd, W.S., Frauenheim, Th.

Journal:

Diamond and Related Materials

Year:

1998

Language:

english

File:

PDF, 237 KB

english, 1998

22

A molecular dynamics study of N-incorporation into carbon systems: Doping, diamond growth and nitride formation

Frauenheim, Th., Jungnickel, G., Sitch, P., Kaukonen, M., Weich, F., Widany, J., Porezag, D.

Journal:

Diamond and Related Materials

Year:

1998

Language:

english

File:

PDF, 1.02 MB

english, 1998

23

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

Widany, J., Frauenheim, Th., Köhler, Th., Sternberg, M., Porezag, D., Jungnickel, G., Seifert, G.

Journal:

Physical Review B

Year:

1996

Language:

english

File:

PDF, 153 KB

english, 1996

24

-diamond-(111)-surface collisions: A molecular-dynamics simulation

Blaudeck, P., Frauenheim, Th., Busmann, H.-G., Lill, T.

Journal:

Physical Review B

Year:

1994

Language:

english

File:

PDF, 454 KB

english, 1994

25

Dimer-row pattern formation in diamond (100) growth

Skokov, S., Weiner, B., Frenklach, M., Frauenheim, Th., Sternberg, M.

Journal:

Physical Review B

Year:

1995

Language:

english

File:

PDF, 385 KB

english, 1995

26

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

Frauenheim, Th., Weich, F., Köhler, Th., Uhlmann, S., Porezag, D., Seifert, G.

Journal:

Physical Review B

Year:

1995

Language:

english

File:

PDF, 520 KB

english, 1995

27

Molecular-dynamics study of diamond/silicon (001) interfaces with and without graphitic interface layers

Sternberg, M., Lambrecht, W. R. L., Frauenheim, Th.

Journal:

Physical Review B

Year:

1997

Language:

english

File:

PDF, 1.08 MB

english, 1997

28

Atomic-scale structure and electronic properties of highly tetrahedral hydrogenated amorphous carbon

Frauenheim, Th., Jungnickel, G., Stephan, U., Blaudeck, P., Deutschmann, S., Weiler, M., Sattel, S., Jung, K., Ehrhardt, H.

Journal:

Physical Review B

Year:

1994

Language:

english

File:

PDF, 562 KB

english, 1994

29

Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme

G. Seifert, D. Porezag, Th. Frauenheim

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 546 KB

english, 1996

30

A Self-Consistent Charge Density-Functional Based Tight-Binding Method for Predictive Materials Simulations in Physics, Chemistry and Biology

Th. Frauenheim, G. Seifert, M. Elsterner, Z. Hajnal, G. Jungnickel, D. Porezag, S. Suhai, R. Scholz

Journal:

physica status solidi (b)

Year:

2000

Language:

english

File:

PDF, 435 KB

english, 2000

31

A Self-Consistent Charge Density-Functional Based Tight-Binding Scheme for Large Biomolecules

M. Elstner, Th. Frauenheim, E. Kaxiras, G. Seifert, S. Suhai

Journal:

physica status solidi (b)

Year:

2000

Language:

english

File:

PDF, 304 KB

english, 2000

32

Structures, Energetics and Electronic Properties of Complex III—V Semiconductor Systems

M. Haugk, J. Elsner, Th. Frauenheim, T.E.M. Staab, C.D. Latham, R. Jones, H.S. Leipner, T. Heine, G. Seifert, M. Sternberg

Journal:

physica status solidi (b)

Year:

2000

Language:

english

File:

PDF, 983 KB

english, 2000

33

Comparison of Simulation Methods for Organic Molecular Systems: Porphyrin Stacks

F. Della Sala, J. Widany, Th. Frauenheim

Journal:

physica status solidi (b)

Year:

2000

Language:

english

File:

PDF, 280 KB

english, 2000

34

Metastability of the Neutral Silicon Vacancy in 4H-SiC

E. Rauls, Th. Lingner, Z. Hajnal, S. Greulich-Weber, Th. Frauenheim, J.-M. Spaeth

Journal:

physica status solidi (b)

Year:

2000

Language:

english

File:

PDF, 182 KB

english, 2000

35

Resonant Raman Spectroscopy of Organic Semiconductors

R. Scholz, A.Yu. Kobitski, T.U. Kampen, M. Schreiber, D.R.T. Zahn, G. Jungnickel, Th. Frauenheim

Journal:

physica status solidi (b)

Year:

2000

Language:

english

File:

PDF, 106 KB

english, 2000

36

Tubular Structures of Siloxenes

G. Seifert, Th. Frauenheim, Th. Köhler, H.M. Urbassek

Journal:

physica status solidi (b)

Year:

2001

Language:

english

File:

PDF, 133 KB

english, 2001

37

Analytical excited state forces for the time-dependent density-functional tight-binding method

D. Heringer, T. A. Niehaus, M. Wanko, TH. Frauenheim

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 180 KB

english, 2007

38

Analytical excited state forces for the time-dependent density-functional tight-binding method [J. Comp. Chem. 28, 2589]

D. Heringer, T. A. Niehaus, M. Wanko, Th. Frauenheim

Journal:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 45 KB

english, 2012

39

A complete set of self-consistent charge density-functional tight-binding parametrization of zinc chalcogenides (ZnX; X=O, S, Se, and Te)

Supriya Saha, Sougata Pal, Pranab Sarkar, A. L. Rosa, Th. Frauenheim

Journal:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 1.17 MB

english, 2012

40

Crystal field effects in PrAl2

Th. Frauenheim, W. Matz, G. Feller

Journal:

Solid State Communications

Year:

1979

Language:

english

File:

PDF, 414 KB

english, 1979

41

Stability and structure of amorphous hydrogenated carbons: a molecular dynamic investigation

P. Blaudeck, Th. Frauenheim, G. Jungnickel, U. Stephan

Journal:

Solid State Communications

Year:

1993

Language:

english

File:

PDF, 323 KB

english, 1993

42

A theoretical study of boron and nitrogen doping in tetrahedral amorphous carbon

P.K. Sitch, Th. Köhler, G. Jungnickel, D. Porezag, Th. Frauenheim

Journal:

Solid State Communications

Year:

1996

Language:

english

File:

PDF, 524 KB

english, 1996

43

Vibrational and electronic signatures of diamond surfaces

Th. Frauenheim, Th. Köhler, M. Sternberg, D. Porezag, M.R. Pederson

Journal:

Thin Solid Films

Year:

1996

Language:

english

File:

PDF, 2.66 MB

english, 1996

44

Observation of (√3 × √3)R30° diamond (111) on vapour-grown polycrystalline films

H.-G. Busmann, S. Lauer, I.V. Hertel, W. Zimmermann-Edling, H.-J. Güntherodt, Th. Frauenheim, P. Blaudeck, D. Porezag

Journal:

Surface Science Letters

Year:

1993

Language:

english

File:

PDF, 58 KB

english, 1993

45

Molecular dynamic structure investigations of the adsorption and bonding of CxHy-hydrocarbon molecules/radicals on a diamond (111) surface

Th. Frauenheim, P. Blaudeck

Journal:

Applied Surface Science

Year:

1992

Language:

english

File:

PDF, 465 KB

english, 1992

46

Magnetic structure and lattice deformation in UO2

V.L. Aksenov, Th. Frauenheim, V. Sikora

Journal:

Physics Letters A

Year:

1981

Language:

english

File:

PDF, 333 KB

english, 1981

47

Electron correlation influenced magnetic phase transitions in f-electron systems

Th. Frauenheim, G. Ropke

Journal:

Year:

1980

Language:

english

File:

PDF, 180 KB

english, 1980

48

Line width of magnetic excitations in the cubic Laves-Phase compounds PrNi2, PrAl2

V.L. Aksenov, E.A. Goremychkin, Th. Frauenheim

Journal:

Year:

1983

Language:

english

File:

PDF, 215 KB

english, 1983

49

Coupled quadrupole-phonon excitations: Inelastic Neutron scattering on van vleck paramagnet PrNi5

V.L. Aksenov, E.A. Goremychkin, E. Mühle, Th. Frauenheim, W. Bührer

Journal:

Year:

1983

Language:

english

File:

PDF, 226 KB

english, 1983

50

Theoretical study of the adsorption of a PTCDA monolayer on S-passivated GaAs(l 0 0)

B Szűcs, Z Hajnal, R Scholz, S Sanna, Th Frauenheim

Journal:

Applied Surface Science

Year:

2004

Language:

english

File:

PDF, 239 KB

english, 2004

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