Juergen Hafner

发表

Magnetic ground state of Cr in density-functional theory

J. Hafner, R Hafner, D. Spišák, 2002 .

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

Walter Wolf, J. Hafner, R. Podloucky, 1999 .

Electronic structure and interatomic bonding in Al10V

J. Hafner, M. Jahnátek, M. Krajčí, 2003 .

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

Martijn Marsman, J. Hafner, M. Marsman, 2002 .

Adsorption of NO in Fe2+-exchanged ferrierite. A density functional theory study

Robert Grybos, Lubomir Benco, Tomáš Bučko, 2007 .

A Periodic Structure Density Functional Theory Study of Propylene Chemisorption in Acidic Chabazite: Effect of Zeolite Structure Relaxation

van Ra Rutger Santen, T. Demuth, Xavier Rozanska, 2002 .

Short-range order in liquid aluminum chloride: ab initio molecular dynamics simulations and quantum-chemical calculations.

Juergen Hafner, and A. L. L. East, 2007, The journal of physical chemistry. B.

Diffusion of Fe atoms on W surfaces andFe∕Wfilms and along surface steps

J. Hafner, D. Spišák, Juergen Hafner, 2004 .

Density of constitutional and thermal point defects in L 1 2 Al 3 Sc

Georg Kresse, C. Woodward, Mark Asta, 2001 .

Active Sites for the Vapor Phase Beckmann Rearrangement over Mordenite: An ab Initio Study

Lubomir Benco, Tomáš Bučko, T. Bučko, 2004 .

Structure, energetics, and electronic properties of the surface of a promoted MoS2 catalyst : An ab initio local density functional study

Georg Kresse, Herve Toulhoat, Pascal Raybaud, 2000 .

A Periodic DFT Study of Isobutene Chemisorption in Proton-Exchanged Zeolites: Dependence of Reactivity on the Zeolite Framework Structure

Rutger A. van Santen, T. Demuth, Xavier Rozanska, 2003 .

Initial steps in the desulfurization of thiophene/Ni(100)—A DFT study

F Mittendorfer, J. Hafner, F. Mittendorfer, 2003 .

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

J. Hafner, F. Mittendorfer, A. Eichler, 2000 .

Stable structural and magnetic isomers of small transition-metal clusters from the Ni group: an ab initio density-functional study

Martijn Marsman, M. Marsman, J. Hafner, 2006 .

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

J. Hafner, D. Hobbs, D. Spišák, 2003 .

Theoretical analysis of clock-reconstructed PdCu surface alloy

J. Hafner, D. Spišák, Juergen Hafner, 2003 .

Reconstruction and de-reconstruction of the Ir(100) surface and ultrathin Fe/Ir(100) films

J. Hafner, D. Spišák, Juergen Hafner, 2003 .

First-principles study of lattice dynamics and diffusion in DO 3 -type Fe 3 Si

S. Dennler, J. Hafner, Juergen Hafner, 2006 .

A periodic density functional theory study of thiophenic derivative cracking catalyzed by mordenite

Rutger A. van Santen, Xavier Rozanska, J. Hafner, 2003 .

Combined STM, LEED and DFT study of Ag(100) exposed to oxygen near atmospheric pressures

Helmut Dosch, Peter Varga, Michael Schmid, 2006 .

A Periodic DFT Study of the Isomerization of Thiophenic Derivatives Catalyzed by Acidic Mordenite

Rutger A. van Santen, Xavier Rozanska, J. Hafner, 2002 .

Carbocation branching observed in a simulation.

Allan L. L. East, Tomáš Bučko, Juergen Hafner, 2007, The journal of physical chemistry. A.

Electronic correlation effects in transition-metal sulfides

Georg Kresse, J. Hafner, G. Kresse, 2003 .

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

Georg Kresse, J. Hafner, G. Kresse, 1994 .

Interatomic bonds and the tensile anisotropy of trialuminides in the elastic limit: a density functional study for Al3(Sc, Ti, V, Cr)

M. Krajčí, J. Hafner, M. Jahnátek, 2007 .

Extraframework Aluminum Species in Zeolites: Ab Initio Molecular Dynamics Simulation of Gmelinite

Lubomir Benco, Hervé Toulhoat, T. Demuth, 2002 .

Physisorption and Chemisorption of Some n-Hydrocarbons at the Brønsted Acid Site in Zeolites 12-Membered Ring Main Channels: Ab Initio Study of the Gmelinite Structure

Lubomir Benco, Herve Toulhoat, Juergen Hafner, 2003 .

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

Georg Kresse, J. Hafner, G. Kresse, 2004 .

Ab Initio Simulation of Lewis Sites in Mordenite and Comparative Study of the Strength of Active Sites via CO Adsorption

Lubomir Benco, Herve Toulhoat, Tomáš Bučko, 2004 .

Ab initio study of quasiperiodic Bi monolayers on a tenfold d-Al-Co-Ni surface

Juergen Hafner, Marian Krajčí, M. Jahnátek, 2006 .

Catalytic isomerization of 2-pentene in H-ZSM-22—A DFT investigation

van Ra Rutger Santen, Lubomir Benco, Hervé Toulhoat, 2003 .

Theory of polaron bandwidth narrowing in organic molecular crystals

Georg Kresse, Karsten Hannewald, V. Stojanović, 2004 .

Ab initio investigation of the magnetism of tetragonal Mn: Bulk, surface, ultrathin films, and multilayers

J. Hafner, D. Spišák, Juergen Hafner, 2005 .