Porezag, D.: search on Z-Library

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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

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

3

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

4

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

5

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

6

Infrared intensities and Raman-scattering activities within density-functional theory

Porezag, Dirk, Pederson, Mark R.

Journal:

Physical Review B

Year:

1996

Language:

english

File:

PDF, 131 KB

english, 1996

7

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

8

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

9

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

10

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

11

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

12

A method and results for realistic molecular dynamic simulation of hydrogenated amorphous carbon structures using a scheme consisting of a linear combination of atomic orbitals with the local-density approximation

Blaudeck, P, Frauenheim, Th, Porezag, D, Seifert, G, Fromm, E

Journal:

Journal of Physics Condensed Matter

Year:

1992

Language:

english

File:

PDF, 626 KB

english, 1992

13

Vibrational signatures of fullerene oxides

Krause, Matthias, Dunsch, Lothar, Seifert, Gotthard, Fowler, Patrick W., Gromov, Andrej, Krätschmer, Wolfgang, Gutierez, Rafael, Porezag, Dirk, Frauenheim, Thomas

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1998

Language:

english

File:

PDF, 183 KB

english, 1998

14

Density functional based studies of transition states and barriers for hydrogen exchange and abstraction reactions

Porezag, Dirk, Pederson, Mark R.

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 398 KB

english, 1995

15

surfaces

Kaukonen, M., Sitch, P. K., Jungnickel, G., Nieminen, R. M., Pöykkö, Sami, Porezag, D., Frauenheim, Th.

Journal:

Physical Review B

Year:

1998

Language:

english

File:

PDF, 319 KB

english, 1998

16

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

17

An ab initio two-center tight-binding approach to simulations of complex materials properties

Frauenheim, Th., Porezag, D., Elstner, M., Jungnickel, G., Elsner, J., Haugk, M., Sieck, A., Seifert, G.

Journal:

MRS Proceedings

Year:

1997

Language:

english

File:

PDF, 978 KB

english, 1997

18

Self Consistent-Charge Density-Functional Tight-Binding Method for Simulations of Biological Molecules

Elstner, M., Porezag, D., Seifert, G., Frauenheim, Th., Suhai, S.

Journal:

MRS Proceedings

Year:

1998

Language:

english

File:

PDF, 1.35 MB

english, 1998

19

Optimization of Gaussian basis sets for density-functional calculations

Porezag, Dirk, Pederson, Mark R.

Journal:

Physical Review A

Year:

1999

Language:

english

File:

PDF, 139 KB

english, 1999

20

Diamond {111} Surface: Graphitization or Reconstruction?

Jungnickel, G., Porezag, D., Frauenheim, Th., Lambrecht, W. R. L., Segall, B., Angust, J. C.

Journal:

MRS Proceedings

Year:

1995

Language:

english

File:

PDF, 2.38 MB

english, 1995

21

A Selfconsistent-Charge Density-Functional Tight-Binding Scheme

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

Journal:

MRS Proceedings

Year:

1997

Language:

english

File:

PDF, 426 KB

english, 1997

22

Simplified generalized-gradient approximation and anharmonicity: Benchmark calculations on molecules

Patton, David C., Porezag, Dirk V., Pederson, Mark R.

Journal:

Physical Review B

Year:

1997

Language:

english

File:

PDF, 81 KB

english, 1997

23

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

24

SPIE Proceedings [SPIE SPIE's 1995 International Symposium on Optical Science, Engineering, and Instrumentation - San Diego, CA (Sunday 9 July 1995)] Fullerenes and Photonics II - Electronic and vibrational spectroscopy of fullerene-based materials

Pederson, Mark R., Porezag, Dirk V., Feldman, Joe L., Davidson, Brian N., Quong, Andrew A., Kohler, T., Frauenheim, T., Kafafi, Zakya H.

Year:

1995

Language:

english

File:

PDF, 216 KB

english, 1995

25

Erratum: Simplified generalized-gradient approximation and anharmonicity: Benchmark calculations on molecules [Phys. Rev. B 55 , 7454 (1997)]

Patton, David C., Porezag, Dirk V., Pederson, Mark R.

Journal:

Physical Review B

Year:

1998

File:

PDF, 19 KB

1998

26

Dynamic properties and structure formation of boron and carbon nitrides

Widany, J., Weich, F., Köhler, Th., Porezag, D., Frauenheim, Th.

Journal:

Diamond and Related Materials

Year:

1996

Language:

english

File:

PDF, 1.25 MB

english, 1996

27

Vibrational signatures for low-energy intermediate-sized Si clusters

Pederson, Mark R., Jackson, Koblar, Porezag, D. V., Hajnal, Z., Frauenheim, Th.

Journal:

Physical Review B

Year:

1996

Language:

english

File:

PDF, 107 KB

english, 1996

28

Strategies for Massively Parallel Local-Orbital-Based Electronic Structure Methods

M.R. Pederson, D.V. Porezag, J. Kortus, D.C. Patton

Journal:

physica status solidi (b)

Year:

2000

Language:

english

File:

PDF, 379 KB

english, 2000

29

Density-functional-based predictions of Raman and IR spectra for small Si clusters

Jackson, Koblar, Pederson, Mark R., Porezag, Dirk, Hajnal, Zoltan, Frauenheim, Thomas

Journal:

Physical Review B

Year:

1997

Language:

english

File:

PDF, 167 KB

english, 1997

30

Theoretical calculations of magnetic order and anisotropy energies in molecular magnets

Pederson, M. R., Porezag, D. V., Kortus, J., Khanna, S. N.

Journal:

Journal of Applied Physics

Year:

2000

Language:

english

File:

PDF, 314 KB

english, 2000

31

The Accuracy of the Pseudopotential Approximation within Density-Functional Theory

D. Porezag, M.R. Pederson, A.Y. Liu

Journal:

physica status solidi (b)

Year:

2000

Language:

english

File:

PDF, 233 KB

english, 2000

32

Structure and vibrational spectra of low-energy silicon clusters

Sieck, A., Porezag, D., Frauenheim, Th., Pederson, M. R., Jackson, K.

Journal:

Physical Review A

Year:

1997

Language:

english

File:

PDF, 181 KB

english, 1997

33

Gan Nanotubes

Lee, Seung Mi, Lee, Young Hee, Hwang, Yong Gyoo, Eisner, J., Porezag, Dirk, Frauenheim, Thomas

Journal:

MRS Proceedings

Year:

1998

Language:

english

File:

PDF, 1.89 MB

english, 1998

34

Structural and vibrational properties of C60 oligomers

Dirk Porezag, Thomas Frauenheim

Journal:

Year:

1999

Language:

english

File:

PDF, 1.38 MB

english, 1999

35

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

Year:

1993

Language:

english

File:

PDF, 686 KB

english, 1993

36

Importance of nonlinear core corrections for density-functional based pseudopotential calculations

Porezag, Dirk, Pederson, Mark R., Liu, Amy Y.

Journal:

Physical Review B

Year:

1999

Language:

english

File:

PDF, 189 KB

english, 1999

37

: A theoretical study

Gutierrez, R., Haugk, M., Elsner, J., Jungnickel, G., Elstner, M., Sieck, A., Frauenheim, Th., Porezag, D.

Journal:

Physical Review B

Year:

1999

Language:

english

File:

PDF, 69 KB

english, 1999

38

Thermal isomerization in

Ashman, C., Khanna, S. N., Pederson, M. R., Porezag, D. V.

Journal:

Physical Review A

Year:

1998

Language:

english

File:

PDF, 178 KB

english, 1998

39

Partial Pressure of Phosphorus and Arsenic Vapor Measured by Raman Scattering

Roth, Katrin, Kortus, Jens, Herms, Martin, Porezag, Dirk, Pederson, Mark R.

Journal:

Japanese Journal of Applied Physics

Year:

1999

Language:

english

File:

PDF, 146 KB

english, 1999

40

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

41

Vibrational Signatures of Diamond Surfaces

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

Journal:

MRS Proceedings

Year:

1995

Language:

english

File:

PDF, 628 KB

english, 1995

42

Vibrational frequencies and intensities of small molecules: All-electron, pseudopotential, and mixed-potential methodologies

Briley, Arlin, Pederson, Mark R., Jackson, Koblar A., Patton, David C., Porezag, Dirk V.

Journal:

Physical Review B

Year:

1998

Language:

english

File:

PDF, 119 KB

english, 1998

43

[IEEE Conference Proceedings. 1998 International Conference on Indium Phosphide and Related Materials - Tsukuba, Japan (11-15 May 1998)] Conference Proceedings. 1998 International Conference on Indium Phosphide and Related Materials (Cat. No.98CH36129) - The composition of phosphorus and arsenic vapor in view of thermal processing of III-V wafers

Kortus, J., Roth, K., Herms, M., Porezag, D.V., Pederson, M.R.

Year:

1998

Language:

english

File:

PDF, 383 KB

english, 1998

44

A first-principles study

Jackson, Koblar, Briley, Arlin, Grossman, Shau, Porezag, Dirk V., Pederson, Mark R.

Journal:

Physical Review B

Year:

1999

Language:

english

File:

PDF, 86 KB

english, 1999

45

Molecular Dynamic Structure Investigations of the Surface Stability and Adsorption of H, H2, CH3, C2H2: (100) Diamond

Frauenheim, Th., Blaudeck, P., Porezag, D.

Journal:

MRS Proceedings

Year:

1992

Language:

english

File:

PDF, 351 KB

english, 1992

46

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

47

Metal-coated fullerenes: electronic, geometrical and vibrational properties of C60M62 (M=Ti and V)

M.R Pederson, D.V Porezag, D.C Patton, Efthimios Kaxiras

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 579 KB

english, 1999

48

Stability and electronic structure of GaN nanotubes from density-functional calculations

Lee, Seung Mi, Lee, Young Hee, Hwang, Yong Gyoo, Elsner, J., Porezag, Dirk, Frauenheim, Thomas

Journal:

Physical Review B

Year:

1999

Language:

english

File:

PDF, 261 KB

english, 1999

49

Adsorption and dissociation of hydrazoic acid on Al(111)

Porezag, Dirk, Pederson, Mark R., Liu, Amy Y.

Journal:

Physical Review B

Year:

2000

Language:

english

File:

PDF, 414 KB

english, 2000

50

p- and n-Type doping in carbon modifications

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

Journal:

Journal of Non-Crystalline Solids

Year:

1998

Language:

english

File:

PDF, 48 KB

english, 1998

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