Juergen Hafner

Overview

Best Publications

• Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements

  G Kresse;J Hafner

  4972
  Citations

• Ab initio Force Constant Approach to Phonon Dispersion Relations of Diamond and Graphite

  G. Kresse;J. Furthmüller;J. Hafner

  884
  Citations

• First-principles investigation of phase stability in Li x CoO 2

  A. Van der Ven;M. K. Aydinol;G. Ceder;G. Kresse

  683
  Citations

• Ab initio study of the (0001) surfaces of hematite and chromia: Influence of strong electronic correlations

  A. Rohrbach;J. Hafner;G. Kresse

  455
  Citations

• Precursor-mediated adsorption of oxygen on the (111) surfaces of platinum-group metals

  A. Eichler;F. Mittendorfer;J. Hafner

  455
  Citations

• Ab initio study of the H2-H2S/MoS2 gas-solid interface : The nature of the catalytically active sites

  P. Raybaud;J. Hafner;G. Kresse;S. Kasztelan

  454
  Citations

• Electronic correlation effects in transition-metal sulfides

  A Rohrbach;J Hafner;G Kresse

  421
  Citations

• Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids

  Tomas Bucko;Tomas Bucko;Sébastien Lebègue;Juergen Hafner;Janos G. Angyan

  405
  Citations

• First-principles study of the adsorption of atomic H on Ni (111), (100) and (110)

  G. Kresse;J. Hafner

  402
  Citations

• Structure, Energetics, and Electronic Properties of the Surface of a Promoted MoS2 Catalyst: An ab Initio Local Density Functional Study

  P. Raybaud;J. Hafner;G. Kresse;S. Kasztelan

  401
  Citations

• Theory of polaron bandwidth narrowing in organic molecular crystals

  K Karsten Hannewald;VM Vladimir Stojanovic;Jmt Jochen Schellekens;PA Peter Bobbert

  369
  Citations

• Ab initio calculation of the lithium-tin voltage profile

  I. A. Courtney;J. S. Tse;Ou Mao;J. Hafner

  357
  Citations

• Understanding the complex metallic element Mn. I. Crystalline and noncollinear magnetic structure of α-Mn

  D. Hobbs;J. Hafner;D. Spišák

  318
  Citations

• Polymorphism in silica studied in the local density and generalized-gradient approximations

  Th Demuth;Y Jeanvoine;J Hafner;J G Ángyán

  287
  Citations

• COHESIVE, STRUCTURAL, AND ELECTRONIC PROPERTIES OF FE-SI COMPOUNDS

  E. G. Moroni;W. Wolf;J. Hafner;R. Podloucky

  285
  Citations

• Theory of the formation of metallic glasses

  J. Hafner

  273
  Citations

• Molecular adsorption on the surface of strongly correlated transition-metal oxides: A case study for CO/NiO(100)

  A. Rohrbach;J. Hafner;G. Kresse

  270
  Citations

• Periodic trends in hydrodesulfurization: in support of the Sabatier principle

  R.R Chianelli;G Berhault;P Raybaud;S Kasztelan

  268
  Citations

• Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning

  Tomas Bucko;Sébastien Lebègue;János G. Angyán;Juergen Hafner

  249
  Citations

• Improved Density Dependent Correction for the Description of London Dispersion Forces.

  Tomas Bucko;Tomas Bucko;Tomas Bucko;Sébastien Lebègue;Sébastien Lebègue;Juergen Hafner;János G. Angyán;János G. Angyán

  242
  Citations

• Structure and thermodynamics of liquid metals and alloys

  J. Hafner

  201
  Citations

• Ab initio density functional studies of transition-metal sulphides: I. Crystal structure and cohesive properties

  P Raybaud;P Raybaud;G Kresse;J Hafner;H Toulhoat

  198
  Citations

• Theoretical study of oxygen adsorption at the Fe(1 1 0) and (1 0 0) surfaces

  P. Błoński;P. Błoński;A. Kiejna;J. Hafner

  195
  Citations

• N2O decomposition over Fe-zeolites: Structure of the active sites and the origin of the distinct reactivity of Fe-ferrierite, Fe-ZSM-5, and Fe-beta. A combined periodic DFT and multispectral study

  Stepan Sklenak;Prokopis C. Andrikopoulos;Bundet Boekfa;Bavornpon Jansang

  188
  Citations

• Ab initio density functional studies of transition-metal sulphides: II. Electronic structure

  P Raybaud;P Raybaud;J Hafner;G Kresse;H Toulhoat

  181
  Citations

• Adsorption of Thiophene on the Catalytically Active Surface of MoS 2 : An Ab Initio Local-Density-Functional Study

  P. Raybaud;P. Raybaud;J. Hafner;G. Kresse;H. Toulhoat

  179
  Citations

• Understanding the complex metallic element Mn. II. Geometric frustration in β-Mn, phase stability, and phase transitions

  J. Hafner;D. Hobbs

  172
  Citations

• Broken symmetries in the crystalline and magnetic structures of γ-iron

  M. Marsman;J. Hafner

  169
  Citations