J. Hafner

发表

Ab initio molecular dynamics for liquid metals.

G. Kresse, J. Hafner, 1993 .

From Hamiltonians to Phase Diagrams: The Electronic and Statistical-Mechanical Theory of sp-Bonded Metals and Alloys

J. Hafner, 1987 .

Electronic structure and transport properties of decagonal Al-Cu-Co alloys

J. Hafner, M. Mihalkovič, M. Krajčí, 1997 .

Molecular adsorption and metal-support interaction for transition-metal clusters in zeolites: NO adsorption on Pd(n) (n=1-6) clusters in mordenite.

T. Bučko, J. Hafner, R. Grybos, 2009, The Journal of chemical physics.

Density-functional study of the adsorption of benzene on the (1 1 1), (1 0 0) and (1 1 0) surfaces of nickel

J. Hafner, F. Mittendorfer, 2001 .

Atomic-scale computational materials science ☆

J. Hafner, 2000 .

CO adsorption on close-packed transition and noble metal surfaces: trends from ab initio calculations

J. Hafner, M. Gajdoš, A. Eichler, 2004 .

Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der Waals corrections.

Jürgen Hafner, Sébastien Lebègue, Tomáš Bučko, 2010, The journal of physical chemistry. A.

Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research

Gerbrand Ceder, Christopher M Wolverton, Jürgen Hafner, 2006 .

Magnetism and magneto-structural effects in transition-metal sulphides

Jürgen Hafner, J. Hafner, D. Hobbs, 1999 .

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

G. Kresse, J. Hafner, P. Raybaud, 1997 .

Structural and electronic properties of the MoS 2(1010) edge-surface

G. Kresse, J. Hafner, P. Raybaud, 1998 .

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

Georg Kresse, Jürgen Hafner, Hervé Toulhoat, 1997 .

Free energy calculation of the reaction path of the N2O decomposition over Fe(II)-ferrierite

T. Bučko, J. Hafner, R. Grybos, 2008 .

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

G. Kresse, J. Hafner, P. Raybaud, 2000 .

Unified theory of static, dynamic, and electronic properties of aluminium

J. Hafner, 1975 .

Structural, thermochemical and thermomechanical properties of binary alloys

J. Hafner, 1976 .

Ab initio density functional study of phase stability and noncollinear magnetism in Mn

J. Hafner, D. Hobbs, 2001 .

SHORT-RANGE ORDER OF LIQUID AND AMORPHOUS TRANSITION-METAL ALLOYS

J. Hafner, C. Hausleitner, 1991 .

The electronic structure of liquid alkali metals: calculation of photoemission spectra. II. The heavy alkali metals K, Rb, and Cs

J. Hafner, W. Jank, 1991 .

Ab initio local-spin-density study of oscillatory exchange coupling in Fe/Au multilayers

Jürgen Hafner, J. Hafner, R Hafner, 2002 .

p-d Hybridization, Incipient Lattice Instabilities and Superconductivity in Transition Metal Compounds

W. Hanke, J. Hafner, H. Bilz, 1977 .

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

Anton Van der Ven, G. Kresse, M. K. Aydinol, 1998 .

Formation of polyanionic clusters in liquid potassium-lead alloys: a molecular-dynamics study

J. Hafner, 1989 .

Simple model for the structure and thermodynamics of liquid alloys with strong chemical interactions. II. Chemical order and packing constraints

J. Hafner, A. Pasturel, P. Hicter, 1984 .

The structure of molten germanium

J. Hafner, G. Kahl, 1984 .

Structure of liquid tellurium: entangled, broken chains

J. Hafner, 1990 .

High-pressure characteristics of α-Fe2O3 using DFT+U

J. Hafner, P. Entel, A. Rohrbach, 2005 .

HIGH-PRESSURE CHARACTERISTICS OF α − Fe 2 O 3 USING DFT

J. Hafner, P. Entel, 2022 .

Hydrogen adsorption on palladium: a comparative theoretical study of different surfaces

J. Hafner, P. Sautet, A. Eichler, 1998 .

A theoretical study of the H-induced reconstructions of the Pd(110) surface

G. Kresse, J. Hafner, W. Dong, 1997 .

Electronic structure of approximant phase to icosahedral Ti-transition-metal quasi-crystals

J. Hafner, M. Krajčí, 1994 .

AB INITIO MOLECULAR DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES

J. Hafner, V. Buss, P. Entel, 2000 .

Ab initio calculations of the atomic and electronic structure of clean and hydrogenated diamond (110) surfaces

J. Hafner, G. Kern, 1997 .

Theory of the atomic interactions in (s,p)-bonded metals

V. Heine, J. Hafner, 1986 .

On the effect of pressure and effective pair potential in simple metals

J. Hafner, 1975 .

Ab‐initio pseudopotential calculation of static and dynamic crystal properties of H.C.P. metals

J. Hafner, H. Eschrig, 1975 .

Freezing of simple liquid metals

J. Hafner, G. Kahl, A. Denton, 1999, cond-mat/9910177.

The Influence of Medium-and Long-range Forces on the Structure of Binary Liquid Alloys I. Size Effects in Alkali Alloys

J. Hafner, G. Kahl, 1987 .

The structure of the elements in the liquid state

J. Hafner, G. Kahl, 1984 .

Ab initio density-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics

J. Hafner, 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

Mechanism of alkane dehydrogenation catalyzed by acidic zeolites: Ab initio transition path sampling.

C. Dellago, T. Bučko, J. Hafner, 2009, The Journal of chemical physics.

DFT study of adsorption and dissociation of thiophene molecules on Ni(110)

J. Hafner, P. Sautet, R. Hirschl, 2003 .

Magnetism of monoatomic wires on vicinal surfaces

J. Hafner, D. Spišák, 2003 .

Theoretical study of benzothiophene hydrodesulfurization on MoS2

J. Hafner, F. Hutschka, J. Paul, 1999 .

Growth and structure of ultrathin vanadium oxide layers on Pd(111)

G. Kresse, J. Hafner, F. Netzer, 2000 .

A DFT study of the adsorption of thiophene on Ni(100)

J. Hafner, F. Mittendorfer, 2001 .

Transition metals to sulfur binding energies relationship to catalytic activities in HDS: back to Sabatier with first principle calculations

Georg Kresse, Jürgen Hafner, Herve Toulhoat, 1999 .

Electronic structure of quasicrystals

J. Hafner, 1999 .

Performance of the Vienna ab initio simulation package (VASP) in chemical applications

Georg Kresse, Jürgen Hafner, G. Kresse, 2003 .

REACTION PATH FOR THE DISSOCIATIVE ADSORPTION OF HYDROGEN ON THE (100) SURFACES OF FACE-CENTERED-CUBIC TRANSITION METALS

G. Kresse, J. Hafner, A. Eichler, 1997 .

Density functional study of the adsorption of CO on Fe(1 1 0)

G. Kresse, J. Hafner, A. Eichler, 2002 .

Atomic and electronic structure of the diamond (100) surface: Reconstructions and rearrangements at high hydrogen coverage

J. Hafner, M. Winn, M. Rassinger, 1997 .

Relative stability of low-index V2O5 surfaces: a density functional investigation

J. Hafner, M. Witko, R. Grybos, 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

Acid-based Catalysis in Zeolites Investigated by Density-Functional Methods

T. Bučko, J. Hafner, L. Benco, 2006 .

Structural, electronic and magnetic properties of nickel surfaces

J. Hafner, F. Mittendorfer, A. Eichler, 1999 .

Dynamic structure factor of liquid and amorphous Ge from ab initio simulations

G. Kresse, J. Hafner, D. Stroud, 2002, cond-mat/0206470.

Theory of bilinear and biquadratic exchange interactions in iron: Bulk and surface

J. Hafner, D. Spišák, 1997 .

Reaction channels for the catalytic oxidation of CO on Pt(111)

J. Hafner, A. Eichler, 1999 .

Polyanions in Crystalline, Plastic and Molten Phases of Zintl Compounds

J. Hafner, 2002 .

ADSORPTION OF CO ON PD(100) : STEERING INTO LESS FAVORED ADSORPTION SITES

J. Hafner, A. Eichler, 1998 .

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

J. Ángyán, J. Hafner, T. Demuth, 1999 .

ORDER AND DISORDER IN METALLIC GLASSES**Work supported by the Austrian Science Foundation under proj. no. 4551

J. Hafner, 1985 .

Microscopic Calculations of the Stability of Metallic Glasses

J. Hafner, L. V. Heimendahl, 1979 .

CO adsorption on close-packed transition and noble metal surfaces: trends from ab initio calculations

J. Hafner, M. Gajdoš, A. Eichler, 2004, cond-mat/0401095.

On the Influence of Electronic Exchange and Correlation on Pseudopotential Calculations I. Form Factors, Energy‐Wave Number Characteristics, and Effective Interionie Pair Potentials

J. Hafner, 1973 .

On the influence of different statistical exchange approximations on a pseudopotential calculation of the cohesive energies, structures and bulk properties of magnesium and aluminium

J. Hafner, 1972 .

Pseudopotential Calculation of Binding Energies, Structures, and Lattice Constants of Simple Metals

J. Hafner, H. Nowotny, 1972 .

A first principle calculation of binding energies, structures and lattice constants of simple metals

J. Hafner, H. Nowotny, 1971 .

Structure and vibrational dynamics of the metallic glassCa70Mg30

J. Hafner, 1983 .

Triplet correlation functions in metallic glasses

J. Hafner, 1982 .

Electronic Structure of Alkaline-Earth Fullerides

I. Turek, J. Hafner, 1993 .

Ab initio calculations of the atomic and electronic structure of diamond (111) surfaces with steps

J. Hafner, G. Kern, 1998 .

Alloy Phase Diagrams

J. Hafner, 1987 .

Oxygen vacancy formation on clean and hydroxylated low-index V 2 O 5 surfaces: A density functional investigation

J. Hafner, M. Witko, R. Grybos, 2009 .

Ab initio density functional study of O on the Ag(001) surface

J. Hafner, M. Gajdoš, A. Eichler, 2003, cond-mat/0303351.

Liquid structure of transition metals: investigations using molecular dynamics and perturbation- and integral-equation techniques

J. Hafner, G. Kahl, C. Hausleitner, 1991 .

Polyanionic clusters in liquid alkali-lead compounds

J. Hafner, 1990 .

Thr94 and Wat2b effect protonation of the retinal chromophore in rhodopsin.

J. Hafner, V. Buss, P. Entel, 2003, Angewandte Chemie.

LETTER TO THE EDITOR: Does density-functional theory predict a spin-density-wave ground state for Cr

J. Hafner, R. Hafner, D. Spišák, 2001 .

On the influence of electronic exchange and correlation on pseudopotential calculations

J. Hafner, 1973 .

The adsorption of aromatics on sp-metals: benzene on Al 111

J. Hafner, F. Netzer, M. Ramsey, 2000 .

Comment on 'On a more exact treatment of the conduction-electron potential in first-principles calculations of lattice dynamics of metals'

J. Hafner, 1976 .

On the importance of the core shift in an ab initio pseudopotential theory

J. Hafner, 1975 .

The crystal structures of the elements: pseudopotential theory revisited

V. Heine, J. Hafner, 1983 .

Ab initio, tight-binding and QM/MM calculations of the rhodopsin chromophore in its binding pocket

J. Hafner, M. Elstner, T. Frauenheim, 2004 .

Adsorption of water in mordenite—An ab initio study

J. Hafner, H. Toulhoat, L. Benco, 2001 .

Spontaneous proton transfer in Na zeolites

J. Hafner, L. Benco, F. Hutschka, 2000 .

Spontaneous proton transfer between O-sites in zeolites

J. Hafner, L. Benco, F. Hutschka, 2000 .

Thermodynamically stable one-component metallic quasicrystals

J. Hafner, A. R. Denton, 1997, cond-mat/9703171.

Ab initio density-functional study of the bridging addition of acrylonitrile on the Si(100) surface.

G. Kresse, J. Hafner, M. Cobian, 2005, The Journal of chemical physics.

Structure and magnetic properties of thin Mn/Cu(001) and CuMn/Cu(100) films

J. Hafner, M. Eder, E. Moroni, 1999 .

Propagating and confined vibrational excitations in quasicrystals

J. Hafner, M. Krajčí, 1993 .

Stability, atomic and electronic structure of icosahedral quasicrystals

J. Hafner, M. Krajčí, 1992 .

Atomic and electronic structure of diamond (111) surfaces I. Reconstruction and hydrogen-induced de-reconstruction of the one dangling-bond surface

G. Kresse, J. Hafner, G. Kern, 1996 .

Density functional study of the structural and electronic properties of RuS2(111): I. Bare surfaces

J. Hafner, P. Sautet, M. Grillo, 1999 .

Hydrogenation of ethylene and formaldehyde on Pt (111) and Pt80Fe20 (111): a density-functional study

Jürgen Hafner, J. Hafner, R. Hirschl, 2004 .

Adsorption of unsaturated aldehydes on the (111) surface of a Pt-Fe alloy catalyst from first principles

J. Hafner, P. Sautet, R. Hirschl, 2003 .

Pt80Fe20 surface from first principles: Electronic structure and adsorption of CO and atomic H

J. Hafner, P. Sautet, R. Hirschl, 2002 .

Brønsted Acid Sites in HSAPO-34 and Chabazite: An Ab Initio Structural Study

János G. Ángyán, Jürgen Hafner, J. Ángyán, 1998 .

Structural and Acidic Properties of Mordenite. An ab Initio Density-Functional Study

Thomas Demuth, Jürgen Hafner, Hervé Toulhoat, 2000 .

Magnetic anisotropy of transition-metal dimers: Density functional calculations

J. Hafner, P. Błoński, 2009 .

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

Georg Kresse, Jürgen Hafner, G. Kresse, 1995 .

Fully unconstrained noncollinear magnetism within the projector augmented-wave method

Georg Kresse, Jürgen Hafner, G. Kresse, 2000 .

Ab initio density-functional study of NO on close-packed transition and noble metal surfaces: I. Molecular adsorption

Jürgen Hafner, J. Hafner, M. Gajdoš, 2006 .

Crystalline intermetallic compounds in the K-Te system: The Zintl-Klemm principle revisited

Jürgen Hafner, J. Hafner, K. Seifert-Lorenz, 2002 .

Electronic structure of alkali-pnictide compounds

J. Hafner, M. Tegze, 1992 .

Interaction of NO molecules with Pd clusters: Ab initio density–functional study

Robert Grybos, Lubomir Benco, Tomas Bucko, 2009, J. Comput. Chem..

Propagating and localized vibrational modes in Ni-Zr glasses

J. Hafner, M. Krajčí, 1994 .

Local spin-density theory of itinerant magnetism in crystalline and amorphous transition metal alloys

I. Turek, J. Hafner, C. Becker, 1992 .

Magnetocrystalline anisotropy energy of Co and Fe adatoms on the (111) surfaces of Pd and Rh

J. Hafner, P. Błoński, P. Gambardella, 2010 .

Dissociative adsorption of H2 on the Pd(111) surface

G. Kresse, J. Hafner, W. Dong, 1997 .

THERMODYNAMICALLY STABLE ONE-COMPONENT QUASICRYSTALS : A DENSITY-FUNCTIONAL SURVEY OF RELATIVE STABILITIES

J. Hafner, A. R. Denton, 1997, cond-mat/9704021.

Phonon anomalies and superconductivity in transition-metal compounds

W. Hanke, J. Hafner, H. Bilz, 1976 .

Upper Limit of the O−H···O Hydrogen Bond. Ab Initio Study of the Kaolinite Structure

Daniel Tunega, Hans Lischka, Lubomir Benco, 2001 .

Ab‐initio simulations of materials using VASP: Density‐functional theory and beyond

Jürgen Hafner, J. Hafner, 2008, J. Comput. Chem..

Atomic networks and clustering in liquid Te and K Te alloys

G. Kresse, J. Hafner, K. Seifert-Lorenz, 2001 .

Ab initio studies of polyanionic clustering in liquid alloys

J. Hafner, K. Seifert-Lorenz, O. Genser, 1999 .

Electronic charge density in simple metals

J. Hafner, 1978 .

Unified analysis of static, dynamic and electronic properties of the alkali metals

J. Hafner, 1976 .

Unified theory of static, dynamic, and electronic properties of aluminium

J. Hafner, 1975, Zeitschrift für Physik B Condensed Matter.

On the Influence of Electronic Exchange and Correlation on Pseudopotential Calculations. III. Equilibrium Lattice Constants and Bulk Properties

J. Hafner, 1973 .

Magnetism in amorphous Fe(CO)Y alloys

J. Hafner, D. Spišák, C. Becker, 1995 .

Fermi surfaces and electronic transport properties of quasicrystalline approximants

J. Hafner, M. Krajčí, Marian Krajčí, 2001 .

Ab initio density functional theory applied to the structure and proton dynamics of clays

Daniel Tunega, Hans Lischka, Lubomir Benco, 2001 .

Materials simulations using VASP - a quantum perspective to materials science

Jürgen Hafner, J. Hafner, 2007, Comput. Phys. Commun..

Electronic Structure and Bulk Properties of β‐SiAlONs

J. Hafner, Z. Lenčéš, P. Šajgalík, 2003 .

Ab Initio Molecular Dynamical Simulation on H2 Adsorption and Storage in Carbon-Based Materials

G. Kresse, J. Hafner, Hansong Cheng, 2002 .

A note on Vegard's and Zen's laws

J. Hafner, 1985 .

Dissociative adsorption ofO2molecules on O-precovered Fe(110) and Fe(100): Density-functional calculations

J. Hafner, P. Błoński, A. Kiejna, 2008 .

Density functional study of structures and mechanical properties of Y-doped α-SiAlONs

Lubomir Benco, Jürgen Hafner, Pavol Šajgalík, 2008 .

Adsorption of linear hydrocarbons in zeolites: A density-functional investigation

J. Hafner, H. Toulhoat, L. Benco, 2001 .

Bro/nsted acid sites in gmelinite

J. Hafner, L. Benco, F. Hutschka, 1999 .

Ab initio studies of high-pressure transformations in Ge O2

J. Hafner, K. Parlinski, J. Hafner, 2001 .

First-principles studies of the stability of Zintl ions in alkali-tin alloys: I. Crystalline intermetallic compounds

Jürgen Hafner, J. Hafner, O Genser, 2001 .

Quantum Theory of Structure: Crystals and Quasicrystals, Melts and Glasses

J. Hafner, 1994 .

Volume and Pair Forces in Solids and Liquids

V. Heine, J. Hafner, 1990 .

Quantum Theory of Structure: sp-Bonded Systems

J. Hafner, 1989 .

The Influence of Medium- and Long-range Forces on the Structure of Liquid Binary Alloys II Concentration-dependent Changes in the Topological-short-range Order of Al-Ge Alloys

J. Hafner, G. Kahl, 1988 .

Electronically Driven Structural Effects in Liquid and Amorphous Metals and Alloys

J. Hafner, A. Pasturel, G. Kahl, 1987 .

Theory of the structure, stability, and dynamics of simple-metal glasses

J. Hafner, 1981 .

Structural and electronic properties of crystalline and glassy calcium-zinc compounds. I. Trigonal prismatic ordering or tetrahedral close packing

J. Hafner, M. Tegze, 1989 .

The atomic and electronic structure of metallic glasses: search for a structure-induced minimum in the density of states

J. Krieg, H. Güntherodt, J. Hafner, 1988 .

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

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

Covalent bonding and bandgap formation in transition-metal aluminides: di-aluminides of group VIII transition metals

J. Hafner, M. Krajčí, Marian Krajčí, 2002 .

Negative thermal expansion of ScF 3 : Insights from density-functional molecular dynamics in the isothermal-isobaric ensemble

T. Bučko, J. Hafner, P. Lazar, 2015 .

Highly anisotropic electronic structure in decagonal quasicrystals and approximants

J. Hafner, M. Krajčí, 1998 .

Surfaces of complex intermetallic compounds: insights from density functional calculations.

J. Hafner, M. Krajčí, 2014, Accounts of chemical research.

Ab initio calculation of the lattice dynamics and phase diagram of boron nitride

Georg Kresse, Jürgen Hafner, G. Kresse, 1999 .

High Pressure Polymorphism in Silica

Georg Kresse, Russell J. Hemley, Jürgen Hafner, 1998 .

Initial stages of oxidation of (100) and (110) surfaces of iron caused by water

J. Hafner, K. Terakura, M. Eder, 2001 .

TRENDS IN THE CHEMICAL REACTIVITY OF SURFACES STUDIED BY AB INITIO QUANTUM-DYNAMICS CALCULATIONS

Matthias Scheffler, Jürgen Hafner, Axel Groß, 1999 .

Ultrasoft pseudopotentials applied to magnetic Fe, Co, and Ni: From atoms to solids

Georg Kresse, Jürgen Hafner, G. Kresse, 1997 .

Molecular Precursors in the Dissociative Adsorption of O 2 on Pt(111)

Jürgen Hafner, J. Hafner, A. Eichler, 1997 .

The Structures of Binary Compounds

Pierre Villars, William B. Jensen, F. Hulliger, 1990 .

Ab initio Hellmann-Feynman molecular dynamics for liquid metals☆

G. Kresse, J. Hafner, 1993 .

Response of trialuminides to [110] uniaxial loading: An ab initio study for Al 3 ( Sc , Ti , V )

Jürgen Hafner, M. Jahnátek, J. Hafner, 2007 .

Inherent structure theory of local order in liquid and amorphous alloys. I. The nearly-free-electron case

J. Hafner, 1988 .

First-principles calculations to describe zirconia pseudopolymorphs

Georg Kresse, Jürgen Hafner, Alain Pasturel, 1999 .

Theory of the formation of metallic glasses

J. Hafner, 1980 .

Computer Simulation of Local Order in Liquid and Amorphous Alloys+*

J. Hafner, 1988 .

Noncollinear magnetic structures in amorphous iron and iron-based alloys

Jürgen Hafner, J. Hafner, R. Lorenz, 1995 .

Intermetallic Compounds as Selective Heterogeneous Catalysts: Insights from DFT

J. Hafner, M. Krajčí, 2016 .

Semihydrogenation of Acetylene on the (010) Surface of GaPd2: Ga Enrichment Improves Selectivity

J. Hafner, M. Krajčí, 2014 .

First-principles study of Pd-V surface alloys. II. Chemical reactivity

J. Hafner, R. Hirschl, 2002 .

Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. III. Energetics and vibrational spectroscopy of adsorbates.

J. Hafner, Florian Göltl, 2012, The Journal of chemical physics.

Theoretical study of transition metal cation exchanged zeolites: Interaction with NO

J. Hafner, H. Mikosch, E. Uzunova, 2009 .

Multiple adsorption of NO on cobalt-exchanged chabazite, mordenite, and ferrierite zeolites: a periodic density functional theory study.

I. Georgieva, H. Lischka, J. Hafner, 2009, The Journal of chemical physics.

Structure, bonding, and stability of topologically close-packed intermetallic compounds

J. Hafner, 1977 .

Local environment effects in the phonon spectrum of disordered crystals

J. Hafner, G. Punz, 1985 .

Charge-density analysis of bonding in Laves phases

J. Hafner, 1985 .

Static lattice distortions in substitutional alloys: a computer simulation

J. Hafner, G. Punz, 1983 .

Phonons in Amorphous Metals

J. Hafner, 1983 .

Optimized cluster theory, optimized random phase approximation and mean spherical model for the square-well fluid with variable range

J. Hafner, G. Kahl, 1982 .

Ab-Initio Calojiations of Phase Diagrams of Binary Simplemetal Alloys

J. Hafner, 1982 .

Structure and thermodynamics of liquid metals and alloys

J. Hafner, 1977 .

AB-Initio pseudopotential calculations of the structure and stability of binary alloys and intermetallic compounds

J. Hafner, F. Sommer, J. Hafner, 1977 .

Ab initiocalculation of the pressure-inducedA4→A5→A2(distorted)→A3phase transitions in tin

J. Hafner, 1974 .

Structure and magnetism of FCC-Fe films on Cu(1 0 0)

G. Kresse, J. Hafner, E. Moroni, 1999 .

LETTER TO THE EDITOR: Coherent epitaxy and magnetism of face-centred-cubic Fe films on Cu(100)

Georg Kresse, Jürgen Hafner, G. Kresse, 1999 .

Noncollinear magnetism in manganese nanostructures

J. Hafner, M. Zelený, M. Šob, 2009 .

Structural and electronic properties of rhodium surfaces: an ab initio approach

G. Kresse, J. Furthmüller, J. Hafner, 1996 .

Simple model for the structure and thermodynamics of liquid alloys with strong chemical interactions. I. Chemical short-range order

J. Hafner, A. Pasturel, P. Hicter, 1984 .

Optimized norm-conserving pseudopotentials

G. Kresse, R. Needs, J. Hafner, 1992 .

A molecular dynamics study of the structure of liquid germanium

J. Hafner, N. Mauser, A. Arnold, 1989 .

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

T. Bučko, S. Lebègue, J. Ángyán, 2013, Journal of chemical theory and computation.

First-principles study of Pd-V surface alloys. I. Electronic structure of clean surfaces

J. Hafner, R. Hirschl, 2002 .

Anomalies in the response of V, Nb, and Ta to tensile and shear loading: Ab initio density functional theory calculations

M. Jahnátek, J. Hafner, R. Asahi, 2010 .

AB-initio calculation of mode grüneisen parameters for alkali metals

J. Hafner, 1977 .

The freezing of simple liquid metals: density functional approach to the structural stability of the crystalline phase

F. Iglói, J. Hafner, G. Kahl, 1987 .

Optimized random-phase approximation for the structure of expanded fluid rubidium

J. Hafner, G. Kahl, 1984 .

Resistivity of liquid, supercooled liquid and amorphous alloys under elevated pressure

J. Hafner, 1985 .

Theory of formation of metallic glasses. II

J. Hafner, 1983 .

Electronic structure of the liquid 3d and 4d transition metals

J. Hafner, W. Jank, C. Hausleitner, 1991 .

Pair Potentials in Metals and Alloys: Order, Stability, and Dynamics

J. Hafner, 1985 .

The electronic theory of the structural thermochemistry of liquid metals and alloys

J. Hafner, 1984 .

The structure and dynamics of liquid lithium

J. Hafner, G. Kahl, G. Nowotny, 1995 .

Cross-correlations between the Atomic and Electronic Structure and Dynamics of Liquid Metals

J. Hafner, G. Kahl, 1994 .

The structure of the liquid alkali metals

J. Hafner, G. Kahl, 1985 .

Interatomic potentials and the atomic and electronic structure of liquid and amorphous metals and alloys

J. Hafner, S. S. Jaswalt, 1988 .

On the origin and manifestations of low-energy vibrational modes in amorphous solids

J. Hafner, 1985 .

Freezing of simple liquid metals

J. Hafner, G. Kahl, A. R. Denton, 1999, cond-mat/9910177.

Solid–liquid coexistence in hard‐core Yukawa systems

J. Hafner, M. Renkin, 1991 .

Density functional theory of freezing with reference liquid

F. Iglói, J. Hafner, 1986 .

ELECTRONIC ASPECTS OF THE STRUCTURE AND OF THE GLASS-FORMING ABILITY OF METALLIC ALLOYS

J. Hafner, 1986 .

A blip-function calculation of the structure of liquid binary alloys

J. Hafner, G. Kahl, 1985 .

From Hamiltonians to Phase Diagrams

J. Hafner, 1985 .

The structure of calcium-aluminium glasses: X-ray diffraction and computer simulation studies

S. Aur, J. Hafner, T. Egami, 1987 .

Low-temperature electrical resistivity of amorphous Ca-Mg alloys

J. Hafner, A. Philipp, 1984 .

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

Gerbrand Ceder, Georg Kresse, Jürgen Hafner, 1998 .

Phonons and Electrons in Quasicrystals

J. Hafner, M. Krajčí, 2002 .

Elementary Excitations and Physical Properties

J. Hafner, M. Krajčí, 1999 .

The phase diagram and electronic structure of Pd-V alloys: ab initio density functional calculations

Jürgen Hafner, Yannick Jeanvoine, J. Hafner, 2001 .

Complex reconstructions and interdiffusion in γ-iron films on Cu(100) — ab-initio study

J. Hafner, D. Spišák, 2001 .

Electronic structure of crystalline and amorphous NbxMo1-xalloys: Rigid versus rectangular bands

J. Hafner, C. Becker, 1995 .

Structural and electronic properties of liquid alkali–tin alloys

J. Hafner, O. Genser, 1999 .

Ab initio studies of local order and electronic properties in molten Zintl-alloys : K-Sb as a case study

J. Hafner, K. Seifert-Lorenz, 1998 .

Interplay of the atomic and electronic structure in liquid and amorphous metals and alloys

J. Hafner, W. Jank, M. Tegze, 1988 .

First-principles studies of the stability of Zintl ions in alkali-tin alloys: II. Liquid alloys

Jürgen Hafner, J. Hafner, O Genser, 2001 .

Electronic structure of amorphous Fe x Y 100- x alloys

H. Boyen, J. Hafner, P. Oelhafen, 1996 .

Structural and electronic properties of Y-based metallic glasses

J. Hafner, M. Tegze, C. Hausleitner, 1992 .

Structure and bonding in crystalline and molten Li-Sn alloys: A first-principles density-functional study

Jürgen Hafner, J. Hafner, O Genser, 2001 .

Structure of liquid potassium-antimony alloys : neutron scattering experiments and ab initio molecular dynamics calculations

J. Hafner, C. Bergman, M. Coulet, 1999 .

POLYANIONIC AND OCTET PHASES IN THE K-SB SYSTEM. I. CRYSTALLINE INTERMETALLIC COMPOUNDS

Jürgen Hafner, J. Hafner, K. Seifert-Lorenz, 1999 .

Polyanionic and octet phases in the K-Sb system. II. Liquid alloys

Jürgen Hafner, J. Hafner, K. Seifert-Lorenz, 1999 .

The Vienna AB-Initio Simulation Program VASP: An Efficient and Versatile Tool for Studying the Structural, Dynamic, and Electronic Properties of Materials

Georg Kresse, Jürgen Hafner, G. Kresse, 1997 .

Structural and electronic properties of molten semimetals: An ab initio study for liquid antimony

G. Kresse, J. Hafner, K. Seifert, 1996 .

The influence of generalized gradient corrections to the LDA on predictions of structural phase stability: the Peierls distortion in As and Sb

G. Kresse, J. Furthmüller, J. Hafner, 1995 .

Dynamical Properties of Liquid Binary Alloys: A Memory Function Study

J. Hafner, A. Baumketner, G. Kahl, 1996 .

Local order in liquid potassium-antimony alloys studied by neutron scattering and ab initio molecular dynamics

J. Hafner, C. Bergman, R. Céolin, 1998 .

Dynamical Properties of the Liquid Polyvalent Elements: Soft Modes in Liquids

J. Hafner, G. Kahl, Y. Chushak, 1995 .

Polyanionic clustering in crystalline and liquid alkali-group-III metal alloys

J. Hafner, W. Jank, J. Holzmannhofer, 1992 .

Noncollinear magnetism in amorphous Fe−Y alloys

J. Hafner, D. Spišák, Ruth Lorenz, 1997 .

Complex intermetallic compounds as selective hydrogenation catalysts - A case study for the (100) surface of Al13Co4

J. Hafner, M. Krajčí, 2011 .

Lattice dynamics of aluminum: An investigation of exchange and correlation effects

J. Hafner, P. Schmuck, 1974 .

Magneto-structural properties and magnetic anisotropy of small transition-metal clusters: a first-principles study

J. Hafner, P. Błoński, 2011, Journal of physics. Condensed matter : an Institute of Physics journal.

Structure, stability, and electronic properties of the i-AlPdMn quasicrystalline surface

J. Hafner, M. Krajčí, J. Hafner, 2005 .

Electronic transport in quasiperiodic decagonal aluminum

J. Hafner, M. Mihalkovič, M. Krajčí, 2001 .

METAL-INSULATOR TRANSITION IN APPROXIMANTS TO ICOSAHEDRAL AL-PD-RE

J. Hafner, M. Krajčí, 1999 .

A density-functional study of the adsorption of methane-thiol on the (111) surfaces of the Ni-group metals: II. Vibrational spectroscopy

T. Bučko, J. Hafner, D. Karhánek, 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

Morphology and magnetism of Fe n clusters (n=1-9) supported on a Pd(001) substrate

Jürgen Hafner, J. Hafner, D. Spišák, 2007 .

Asperomagnetism in amorphous Fe-Y alloys

J. Hafner, D. Spišák, C. Becker, 1996 .

Local spin-density theory of spin-glasses

J. Hafner, R. Lorenz, C. Becker, 1996 .

Disorder and noncollinear magnetism in permanent‐magnet materials (invited)

J. Hafner, R. Lorenz, 1996 .

Non-collinear magnetism in amorphous alloys

J. Hafner, R. Lorenz, 1995 .

Magnetic order in YFe9Mo3

J. Hafner, M. Reißner, R. Grössinger, 1998 .

SURFACE AND INTERFACE PHASE TRANSITIONS IN THIN MAGNETIC FILMS WITH FRUSTRATED EXCHANGE INTERACTIONS

J. Hafner, D. Spišák, 1997 .

Conduction band—Core exchange and the lattice dynamics of lead

J. Hafner, 1974 .

Propagating Collective Excitations in Quasi-Crystals

J. Hafner, M. Krajčí, 1993 .

Fully unconstrained non-collinear magnetism in triangular Cr and Mn monolayers and overlayers on Cu(111) substrates

Jürgen Hafner, J. Hafner, D. Hobbs, 2000 .

Dispersion of collective excitations in a metallic glass

J. Hafner, 1983 .

Vibrational spectroscopy using ab initio density-functional techniques

J. Hafner, 2003 .

Strong spin-orbit effects in small Pt clusters: geometric structure, magnetic isomers and anisotropy.

J. Hafner, P. Błoński, S. Dennler, 2011, The Journal of chemical physics.

Magnetic anisotropy of heteronuclear dimers in the gas phase and supported on graphene: relativistic density-functional calculations

J. Hafner, P. Błoński, 2014, Journal of physics. Condensed matter : an Institute of Physics journal.

Magnetism of ultrathin wires suspended in free space and adsorbed on vicinal surfaces

Jürgen Hafner, J. Hafner, D. Spišák, 2003 .

Alkane adsorption in Na-exchanged chabazite: the influence of dispersion forces.

J. Hafner, Florian Göltl, 2011, The Journal of chemical physics.

Density functional theory of the freezing of the hard-core Yukawa fluid

J. Hafner, M. Renkin, 1990 .

H 2 dissociative adsorption on Pd(111)

W. Dong, Jürgen Hafner, J. Hafner, 1997 .

NO Reduction by CO on the Pt(100) Surface: A Density Functional Theory Study

Jürgen Hafner, J. Hafner, A. Eichler, 2001 .

An experimental and theoretical investigation of the thiophene/aluminum interface

J. Hafner, F. Netzer, M. Ramsey, 2001 .

Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites

I. Hermans, J. Hafner, P. Sautet, 2016 .

Ab initio investigation of the adsorption of benzene in mordenite

J. Hafner, H. Toulhoat, L. Benco, 2001 .

Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. II. Electronic structure and photoluminescence spectra.

J. Hafner, Florian Göltl, 2012, The Journal of chemical physics.

A DFT Study of Transition States for C−H Activation on the Ru(0001) Surface†

Im Ionel Ciobica, J. Hafner, A. Kleyn, 2000 .

Ab initio based tight-binding molecular dynamics simulation of the sticking and scattering of O2Pt(111).

A. Gross, M. Mehl, J. Hafner, 2006, The Journal of chemical physics.

Hydrogen adsorption on the (100) surfaces of rhodium and palladium: the influence of non-local exchange - correlation interactions

G. Kresse, J. Hafner, A. Eichler, 1996 .

Relaxation and electronic surface states of rhodium surfaces

G. Kresse, J. Furthmüller, J. Hafner, 1996 .

Adsorption of ammonia on the gold (111) surface

N. Hush, J. Reimers, J. Hafner, 2002 .

Adsorption of ammonia on the rhodium (111), (100), and stepped (100) surfaces: An ab initio and experimental study

J. Niemantsverdriet, J. Hafner, R. A. Santen, 1999 .

Ab-initio calculations of the 6D potential energy surfaces for the dissociative adsorption of H2 on the (100) surfaces of Rh, Pd and Ag

Georg Kresse, Jürgen Hafner, G. Kresse, 1998 .

First-principles calculation of the structure and magnetic phases of hematite

Jürgen Hafner, Peter Entel, J. Hafner, 2004 .

Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. I. Structure and energetics.

J. Hafner, Florian Göltl, 2012, The Journal of chemical physics.

CO adsorption on a Cu(211) surface : First-principle calculation and STM study

J. Hafner, K. Rieder, G. Meyer, 2004, cond-mat/0404090.

Formation of magnetic moments in crystalline, quasicrystalline, and liquid Al-Mn alloys

J. Hafner, M. Krajčí, 1998 .

The role of spatial constraints and entropy in the adsorption and transformation of hydrocarbons catalyzed by zeolites

T. Bučko, J. Hafner, 2015 .

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

T. Bučko, S. Lebègue, J. Ángyán, 2014, The Journal of chemical physics.

Interplay between atomic and electronic structure in metallic glasses: a first principles investigation

J. Hafner, S. Jaswal, 1988 .

What Makes Copper-Exchanged SSZ-13 Zeolite Efficient at Cleaning Car Exhaust Gases?

Philippe Sautet, Jürgen Hafner, Rosa E. Bulo, 2013 .

Local spin-density theory of magnetism in amorphous FeB alloys

J. Hafner, M. Tegze, C. Hausleitner, 1993 .

Electronic Structure of Rational Approximants to Icosahedral Quasi-Crystals

J. Hafner, M. Krajčí, 1992 .

Atomic and electronic structure of diamond (111) surfaces II. (2 × 1) and (√3 × √3) reconstructions of the clean and hydrogen-covered three dangling-bond surfaces

G. Kresse, J. Hafner, G. Kern, 1996 .

Coexistence of atomic and molecular chemisorption states: H(2)/Pd(210).

A. Gross, G. Kresse, J. Hafner, 2001, Physical review letters.

Coexistence of Atomic and Molecular Chemisorption States

G. Kresse, J. Hafner, K. Christmann, 2001 .

Ab initio calculations of the structural properties of the YSi 2 (0001) surface

G. Kresse, J. Hafner, A. Pasturel, 1998 .

ROLE OF SILICON VACANCIES IN YTTRIUM-DISILICIDE COMPOUNDS FROM AB INITIO CALCULATIONS

Georg Kresse, Jürgen Hafner, Alain Pasturel, 1997 .

Geometry optimization of periodic systems using internal coordinates.

Jürgen Hafner, T. Bučko, J. Ángyán, 2005, The Journal of chemical physics.

Are decagonal quasicrystals stabilized by a Hume-Rothery mechanism?

J. Hafner, M. Mihalkovič, M. Krajčí, 1996 .

The electronic structure of liquid germanium

J. Hafner, W. Jank, 1988 .

Calculation of Auger spectra for liquid metals

J. Hafner, P. Weinberger, W. Jank, 1992 .

The electronic structure of liquid metals

J. Hafner, W. Jank, 1990 .

The electronic structure of liquid alkali metals: calculation of photoemission spectra

J. Hafner, W. Jank, 1990 .

A theoretical study of CHx chemisorption on the Ru(0001) surface

J. Hafner, R. A. Santen, A. Kleyn, 1999 .

(2 × 1) reconstruction and hydrogen-induced de-reconstruction of the diamond (100) and (111) surfaces

G. Kresse, J. Furthmüller, J. Hafner, 1996 .

Rotational effects in the dissociation of H2 on metal surfaces studied by ab initio quantum-dynamics calculations

A. Gross, M. Scheffler, J. Hafner, 1999 .

Physisorption of water on salt surfaces

J. Hafner, P. Entel, H. Meyer, 2001 .

Molecular precursors in the dissociative adsorption of O2 on Ni(111)

J. Hafner, F. Mittendorfer, A. Eichler, 1999 .

Stability of Zn(II) cations in chabazite studied by periodical density functional theory.

J. Hafner, R. V. van Santen, R A van Santen, 2001, Journal of the American Chemical Society.

Collective excitations in metallic glasses

J. Hafner, 1984 .

Thermodynamic Perturbation Theory for Binary Alloys: Application to the Al-Ge System*

J. Hafner, G. Kahl, 1988 .

MSA for segregating liquid mixtures: Crossover from mean-spherical to mean-field exponents

J. Hafner, W. Jank, 1988 .

The Structure of Liquid Binary Alloys

J. Hafner, G. Kahl, 1987 .

Temperature-induced martensitic phase transitions in gum-metal approximants: First-principles investigations for Ti 3 Nb

M. Jahnátek, J. Hafner, R. Asahi, 2011 .

Interplay of the atomic and electronic structure in molten and glassy metals

J. Hafner, 1990 .

Trends in the electronic structure of the polyvalent liquid metals

J. Hafner, W. Jank, 1990 .

Structural and electronic properties of liquid and amorphous carbon calculated by the ‘fuzzy’ tight-binding Monte Carlo method

J. Hafner, M. Krajčí, 1996 .

Ab initio calculation of the lithium-tin voltage profile

J. Dahn, J. Tse, J. Hafner, 1998 .

Diffuse Umklapp scattering in amorphous metals

J. Hafner, 1981 .

Structural and electronic properties of molten GaAs

J. Hafner, W. Jank, 1989 .

Interatomic Forces in Metals and Alloys

J. Hafner, 1987 .

Propagating and localized phonons in amorphous and quasicrystalline alloys

J. Hafner, M. Krajčí, M. Windisch, 1995 .

Ab initio simulation of the metal/nonmetal transition in expanded fluid mercury

Georg Kresse, Jürgen Hafner, G. Kresse, 1997 .

Van der Waals interactions between hydrocarbon molecules and zeolites: periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory.

Andreas Grüneis, Jürgen Hafner, T. Bučko, 2012, The Journal of chemical physics.

A joint effort with lasting impact.

J. Hafner, 2010, Nature materials.

There is a true precursor for hydrogen adsorption after all: the system H2/Pd(1 1 1) + subsurface V

G. Kresse, J. Hafner, R. Hirschl, 2001 .

Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study

T. Bučko, J. Ángyán, J. Hafner, 2011 .

Adsorption and reaction of organic molecules on solid surfaces – ab-initio density functional investigations

J. Hafner, 2008 .

Proton exchange of small hydrocarbons over acidic chabazite: Ab initio study of entropic effects

János G. Ángyán, Lubomir Benco, Jürgen Hafner, 2007 .

Ab initio density-functional study of NO adsorption on close-packed transition and noble metal surfaces: II. Dissociative adsorption

Jürgen Hafner, J. Hafner, M. Gajdoš, 2006 .

Magnetic anisotropy of Fe and Co ultrathin films deposited on Rh(111) and Pt(111) substrates: An experimental and first-principles investigation

J. Hafner, P. Błoński, P. Gambardella, 2010 .

Results on thin film magnetic anisotropy by real-space TB-LMTO

J. Hafner, H. Dreyssé, M. Freyss, 1998 .

Real-Space Tight-Binding LMTO Approach to Magnetic Anisotropy: Application to Nickel Films on Copper

J. Hafner, D. Spišák, 1999 .

Theoretical Study of the Magnetic Anisotropy of Ni Films on Cu(001)

J. Hafner, H. Dreyssé, M. Freyss, 1997 .

Density-functional theory of the magnetic anisotropy of nanostructures: an assessment of different approximations

Jürgen Hafner, J. Hafner, P. Błoński, 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

A first-principles investigation of tetragonal and orthorhombic deformations in the ferromagnetic Heusler alloy Ni2MnGa

Jürgen Hafner, Peter Entel, Alexey T. Zayak, 2003 .

Structural and Electronic Properties of Clean and Hydrogenated Diamond (100) Surfaces

G. Kresse, J. Furthmüller, J. Hafner, 1994 .

Supersoft Transition Metal Silicides

J. Hafner, R. Podloucky, E. Moroni, 1998 .

Electronic and magnetic structure of Mn-Ni alloys in two and three dimensions

J. Hafner, D. Spišák, 1999 .

Face-centred icosahedral Al - Mg - Li alloys: a free-electron quasicrystal

J. Hafner, M. Krajčí, G. Dell'Acqua, 1997 .

Concentration dependence of the local order in amorphous NiNb alloys

J. Hafner, G. Kreuch, 1995 .

Structure of amorphous FeZr alloys

J. Hafner, C. Hausleitner, 1992 .

Effective interatomic forces and atomic and electronic structure of liquid and amorphous metals

J. Hafner, 1991 .

Spin crossover transition of Fe(phen)2(NCS)2: periodic dispersion-corrected density-functional study.

T. Bučko, S. Lebègue, J. Ángyán, 2012, Physical chemistry chemical physics : PCCP.

Structural, electronic and magnetic properties of liquid, amorphous and quasicrystalline metals

J. Hafner, 1994 .

A density functional study of the adsorption of methane-thiol on the (111) surfaces of the Ni-group metals: I. Molecular and dissociative adsorption

T. Bučko, J. Hafner, D. Karhánek, 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

Structure of icosahedral AlCuLi(Mg) alloys: modulated tiling model

J. Hafner, M. Krajčí, M. Windisch, 1993 .

Geometric and magnetic properties of Pt clusters supported on graphene: relativistic density-functional calculations.

J. Hafner, P. Błoński, 2011, The Journal of chemical physics.

On the interplay between geometrical structure and magnetic anisotropy: a relativistic density-functional study of mixed Pt–Co and Pt–Fe trimers and tetramers in the gas-phase and supported on graphene

J. Hafner, P. Błoński, 2015, Journal of physics. Condensed matter : an Institute of Physics journal.

Electronic structure of molton Si, Ge, and GaAs

J. Hafner, W. Jank, 1989 .

BOND-ANGLE DISTRIBUTION FUNCTIONS IN METALLIC GLASSES

J. Hafner, 1985 .

H-induced reconstructions on Pd(110)

G. Kresse, J. Hafner, P. Sautet, 1998 .

Ab initio study of structure and interconversion of native cellulose phases.

T. Bučko, J. Ángyán, J. Hafner, 2011, The journal of physical chemistry. A.

Pt3 and Pt4 clusters on graphene monolayers supported on a Ni(111) substrate: relativistic density-functional calculations.

J. Hafner, P. Błoński, 2012, The Journal of chemical physics.

Pt on graphene monolayers supported on a Ni(111) substrate: relativistic density-functional calculations.

J. Hafner, P. Błoński, 2012, The Journal of chemical physics.

Ab initio molecular-dynamics studies of the graphitization of flat and stepped diamond (111) surfaces

Jürgen Hafner, J. Hafner, G. Kern, 1998 .

First-principles study of magnetism at grain boundaries in iron and nickel

J. Hafner, M. Cak, M. Šob, 2008 .

Modelling the adsorption of short alkanes in protonated chabazite: The impact of dispersion forces and temperature

J. Hafner, Florian Göltl, 2013, Microporous and mesoporous materials : the official journal of the International Zeolite Association.

CO adsorption on a Au/Ni(111) surface alloy—a DFT study

J. Hafner, K. Termentzidis, 2007, Journal of physics. Condensed matter : an Institute of Physics journal.

A density-functional theory study of the adsorption of CO molecules on Au/Ni(111)

J. Hafner, F. Mittendorfer, K. Termentzidis, 2006 .

A dynamical simulated annealing approach to the electronic structure of liquid metals

M. Payne, J. Hafner, 1990 .

Possible metastable states in the Ni-W system predicted by ab initio calculations

G. Kresse, J. Hafner, B. Liu, 2000 .

Atomic and electronic structure of diamond (111) surfaces: III. Electronic structure of the clean and hydrogen-covered three-dangling-bond surfaces

G. Kresse, J. Hafner, G. Kern, 1997 .

Size-dependent martensitic transformation path causing atomic-scale twinning of nanocrystalline NiTi shape memory alloys

Thomas Waitz, Jürgen Hafner, J. Hafner, 2005 .

Noncollinear magnetism in disordered alloys and intermetallic compounds

J. Hafner, Ruth Lorenz, 1997 .

Structural and electronic properties of crystalline and glassy calcium−zinc compounds. II: Electronic density of states

J. Hafner, M. Tegze, 1989 .

Noncollinear magnetism in rough ultrathin γ-Fe films

J. Hafner, R. Lorenz, 1998 .

Ab initio density functional calculations of ferromagnetism in low-dimensional nanostructures: From nanowires to nanorods

J. Hafner, M. Zelený, M. Šob, 2009 .

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

T. Bučko, S. Lebègue, J. Ángyán, 2014, The Journal of chemical physics.

PHONON DISPERSION RELATION IN RHODIUM : AB INITIO CALCULATIONS AND NEUTRON-SCATTERING INVESTIGATIONS

Jürgen Hafner, J. Hafner, K. Bohnen, 1998 .

Entropy effects in hydrocarbon conversion reactions: free-energy integrations and transition-path sampling

T. Bučko, J. Hafner, J Hafner, 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

Density-functional theory of the magnetic anisotropy of nanostructures: an assessment of different approximations

J. Hafner, P. Błoński, 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

O ct 1 99 9 Freezing of Simple Liquid Metals

J. Hafner, G. Kahl, A. R. Denton, 1999 .

Computer simulation of medium-range order in liquid and glassy alloys: finite-size and self-averaging effects

J. Hafner, C. Becker, 1996 .

Constant-pressure and constant-stress molecular dynamics studies of the elastic properties of FeB glasses

J. Hafner, G. Teza, 1996 .

Self-Consistent Electronic Structure of NixZr1-x Glasses

J. Hafner, W. Jank, C. Hausleitner, 1991 .

NO reduction over Pt(1 0 0): reaction rates from first principles

J. Hafner, A. Eichler, 2001 .

The Nature of the Complex Counterion of the Chromophore in Rhodopsin

Jürgen Hafner, Peter Entel, J. Hafner, 2004 .