D. Porezag

发表

Development of Ab-Initio and Approximate Density Functional Methods and their Application to Complex Fullerene Systems

D. Porezag, 1997 .

VIBRATIONAL FREQUENCIES AND INTENSITIES OF SMALL MOLECULES: ALL-ELECTRON, PSEUDOPOTENTIAL, AND MIXED-POTENTIAL METHODOLOGIES

Koblar A. Jackson, Mark R. Pederson, Dirk V. Porezag, 1998 .

Structure and vibrational spectra of low-energy silicon clusters

A. Sieck, T. Frauenheim, M. Pederson, 1997 .

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

Sándor Suhai, Gotthard Seifert, Marcus Elstner, 1998 .

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

G. Seifert, T. Frauenheim, D. Porezag, 1996 .

Boron-nitrogen analogues of the fullerenes: electronic and structural properties

Patrick W. Fowler, Dirk V. Porezag, Gotthard Seifert, 1997 .

A MOLECULAR DYNAMICS STUDY OF N-INCORPORATION INTO CARBON SYSTEMS: DOPING,DIAMOND GROWTH AND NITRIDE FORMATION

T. Frauenheim, D. Porezag, G. Jungnickel, 1998 .

The composition of phosphorus and arsenic vapor in view of thermal processing of III-V wafers

J. Kortus, M. Pederson, D. Porezag, 1998, Conference Proceedings. 1998 International Conference on Indium Phosphide and Related Materials (Cat. No.98CH36129).

Dynamic properties and structure formation of boron and carbon nitrides

T. Frauenheim, D. Porezag, T. Köhler, 1996 .

The Generalized-Gradient Approximation to Density Functional Theory and Bonding

M. Pederson, D. Porezag, D. C. Patton, 1998 .

Vibrational signatures of fullerene oxides

P. Fowler, W. Krätschmer, G. Seifert, 1998 .

Surface Properties of Diamond (111): 1 × 1, 2 × 1, and 2 × 2 Reconstructions

T. Frauenheim, D. Porezag, T. Köhler, 1996 .

Structural and vibrational properties of C60 oligomers

T. Frauenheim, D. Porezag, 1999 .

A study of substitutional nitrogen impurities in chemical vapor deposited diamond

T. Frauenheim, M. Pederson, K. Jackson, 1998 .

p- and n-Type doping in carbon modifications

T. Frauenheim, D. Porezag, G. Jungnickel, 1998 .

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

T. Frauenheim, D. Porezag, G. Jungnickel, 1996 .

Graphitization Effects on Diamond Surfaces and the Diamond/Graphite Interface

J. Angus, T. Frauenheim, M. Heggie, 1996 .

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

E. Kaxiras, M. Pederson, D. Porezag, 1999 .

IMPORTANCE OF NONLINEAR CORE CORRECTIONS FOR DENSITY-FUNCTIONAL BASED PSEUDOPOTENTIAL CALCULATIONS

M. Pederson, D. Porezag, A. Liu, 1999 .

Theoretical investigations of homo- and heteronuclear bridged fullerene oligomers

Thomas Frauenheim, Mark R. Pederson, Dirk V. Porezag, 1997 .

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

M. Pederson, D. Porezag, 1995 .

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

M. Pederson, D. Porezag, D. C. Patton, 1997 .

Strategies for massively parallel local-orbital-based electronic structure methods

Jens Kortus, Mark R. Pederson, Dirk V. Porezag, 2000 .

Optimization of Gaussian basis sets for density-functional calculations

Mark R. Pederson, Dirk V. Porezag, M. Pederson, 1999 .

A Selfconsistent-Charge Density-Functional Tight-Binding Scheme

Sándor Suhai, Dirk V. Porezag, Gotthard Seifert, 1997 .

RECONSTRUCTIONS OF THE SI-TERMINATED (100) SURFACE IN BETA -SIC : A THEORETICAL STUDY

A. Sieck, M. Elstner, T. Frauenheim, 1999 .

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

H. Güntherodt, I. Hertel, T. Frauenheim, 1993 .

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

T. Frauenheim, D. Porezag, W. Zimmermann-Edling, 1994 .

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

Sándor Suhai, Dirk V. Porezag, Gotthard Seifert, 2000 .

THERMAL ISOMERIZATION IN CS4CL3

S. Khanna, M. Pederson, D. Porezag, 1998 .

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

Koblar A. Jackson, Thomas Frauenheim, Mark R. Pederson, 1997 .

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

Thomas Frauenheim, Young Hee Lee, Dirk V. Porezag, 1999 .

Raman-active modes ofa−GeSe2anda−GeS2:A first-principles study

M. Pederson, K. Jackson, D. Porezag, 1999 .

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

Dirk V. Porezag, Gotthard Seifert, G. Seifert, 1992 .

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

A. Sieck, G. Seifert, M. Elstner, 1997 .

Molecular-Dynamic Simulations of Structure Formation in Complex Materials

T. Frauenheim, D. Porezag, T. Köhler, 1996 .

Vibrational and electronic signatures of diamond surfaces

T. Frauenheim, M. Pederson, D. Porezag, 1996 .

Diamond {111} Surface: Graphitization or Reconstruction?

T. Frauenheim, D. Porezag, G. Jungnickel, 1995 .

Vibrational Signatures of Diamond Surfaces

T. Frauenheim, M. Pederson, D. Porezag, 1995 .

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

Sándor Suhai, Dirk V. Porezag, Gotthard Seifert, 1998 .

Theoretical calculations of magnetic order and anisotropy energies in molecular magnets

J. Kortus, S. Khanna, M. Pederson, 2000 .

The accuracy of the pseudopotential approximation within density-functional theory

M. Pederson, D. Porezag, A. Liu, 2000 .

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

Seifert, R. Kaschner, G. Seifert, 1995, Physical review. B, Condensed matter.

Erratum: Simplified generalized-gradient approximation and anharmonicity: Benchmark calculations on molecules [Phys. Rev. B55, 7454 (1997)]

M. Pederson, D. Porezag, D. C. Patton, 1998 .

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

M. Pederson, Pederson, Porezag, 1996, Physical review. B, Condensed matter.