J. Ürgen Hafner

J. Ürgen Hafner's AcademicInfluence.com Rankings

J. Ürgen Hafner

Engineering

#2793

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#3772

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Materials Science

#90

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#92

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Applied Physics

#401

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#417

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engineering Degrees

J. Ürgen Hafner

Physics

#3637

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#5123

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physics Degrees

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Engineering
Physics

J. Ürgen Hafner's Degrees

PhD Physics University of Vienna
Masters Physics University of Vienna
Bachelors Physics University of Vienna

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J. Ürgen Hafner's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Ab‐initio simulations of materials using VASP: Density‐functional theory and beyond (2008) (1998)
Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der Waals corrections. (2010) (788)
Alloy Phase Diagrams (1987) (600)
Fully unconstrained noncollinear magnetism within the projector augmented-wave method (2000) (570)
Ab initio Force Constant Approach to Phonon Dispersion Relations of Diamond and Graphite (1995) (526)
CO adsorption on close-packed transition and noble metal surfaces: trends from ab initio calculations (2004) (378)
First-principles investigation of phase stability in Li x CoO 2 (1998) (371)
First-principles calculation of the structure and magnetic phases of hematite (2004) (366)
Ab initio study of the H2-H2S/MoS2 gas-solid interface : The nature of the catalytically active sites (2000) (314)
From Hamiltonians to Phase Diagrams (1985) (282)
Ab initio calculation of the lattice dynamics and phase diagram of boron nitride (1999) (280)
Molecular Precursors in the Dissociative Adsorption of O 2 on Pt(111) (1997) (259)
Ultrasoft pseudopotentials applied to magnetic Fe, Co, and Ni: From atoms to solids (1997) (253)
Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research (2006) (253)
Ab initio calculation of the lithium-tin voltage profile (1998) (230)
Materials simulations using VASP - a quantum perspective to materials science (2007) (227)
Polymorphism in silica studied in the local density and generalized-gradient approximations (1999) (191)
High Pressure Polymorphism in Silica (1998) (189)
Performance of the Vienna ab initio simulation package (VASP) in chemical applications (2003) (186)
Hydrogen adsorption on palladium: a comparative theoretical study of different surfaces (1998) (165)
Theory of the formation of metallic glasses (1980) (164)
Improved Density Dependent Correction for the Description of London Dispersion Forces. (2013) (160)
Atomic-scale computational materials science ☆ (2000) (159)
Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning. (2014) (154)
A DFT Study of Transition States for C−H Activation on the Ru(0001) Surface† (2000) (137)
Structure and thermodynamics of liquid metals and alloys (1977) (136)
H 2 dissociative adsorption on Pd(111) (1997) (132)
The crystal structures of the elements: pseudopotential theory revisited (1983) (132)
Brønsted Acid Sites in HSAPO-34 and Chabazite: An Ab Initio Structural Study (1998) (131)
First-principles calculations to describe zirconia pseudopolymorphs (1999) (130)
Transition metals to sulfur binding energies relationship to catalytic activities in HDS: back to Sabatier with first principle calculations (1999) (128)
Structural and Acidic Properties of Mordenite. An ab Initio Density-Functional Study (2000) (125)
Ab initio density functional studies of transition-metal sulphides: II. Electronic structure (1997) (119)
Reaction channels for the catalytic oxidation of CO on Pt(111) (1999) (119)
Ab initio density functional studies of transition-metal sulphides: I. Crystal structure and cohesive properties (1997) (114)
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. (2012) (113)
Geometry optimization of periodic systems using internal coordinates. (2005) (112)
What Makes Copper-Exchanged SSZ-13 Zeolite Efficient at Cleaning Car Exhaust Gases? (2013) (112)
Understanding the complex metallic element Mn. II. Geometric frustration in β-Mn, phase stability, and phase transitions (2003) (111)
Growth and structure of ultrathin vanadium oxide layers on Pd(111) (2000) (104)
Ab initio simulation of the metal/nonmetal transition in expanded fluid mercury (1997) (102)
Structural, electronic and magnetic properties of nickel surfaces (1999) (98)
Magnetic anisotropy of transition-metal dimers: Density functional calculations (2009) (97)
Adsorption of ammonia on the gold (111) surface (2002) (96)
Optimized norm-conserving pseudopotentials (1992) (94)
Upper Limit of the O−H···O Hydrogen Bond. Ab Initio Study of the Kaolinite Structure (2001) (92)
Density-functional study of the adsorption of benzene on the (1 1 1), (1 0 0) and (1 1 0) surfaces of nickel (2001) (90)
Atomic and electronic structure of diamond (111) surfaces I. Reconstruction and hydrogen-induced de-reconstruction of the one dangling-bond surface (1996) (90)
Ab initio density-functional study of NO on close-packed transition and noble metal surfaces: I. Molecular adsorption (2006) (89)
Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study (2011) (88)
Structural and electronic properties of rhodium surfaces: an ab initio approach (1996) (86)
Size-dependent martensitic transformation path causing atomic-scale twinning of nanocrystalline NiTi shape memory alloys (2005) (86)
The Structures of Binary Compounds (1990) (85)
Initial stages of oxidation of (100) and (110) surfaces of iron caused by water (2001) (84)
Structure and vibrational dynamics of the metallic glassCa70Mg30 (1983) (83)
A density-functional study of the adsorption of methane-thiol on the (111) surfaces of the Ni-group metals: II. Vibrational spectroscopy (2010) (83)
The structure of the elements in the liquid state (1984) (81)
Structural and electronic properties of the MoS 2(1010) edge-surface (1998) (81)
Magnetic anisotropy of Fe and Co ultrathin films deposited on Rh(111) and Pt(111) substrates: An experimental and first-principles investigation (2010) (80)
A theoretical study of CHx chemisorption on the Ru(0001) surface (1999) (75)
Strong spin-orbit effects in small Pt clusters: geometric structure, magnetic isomers and anisotropy. (2011) (69)
The Vienna AB-Initio Simulation Program VASP: An Efficient and Versatile Tool for Studying the Structural, Dynamic, and Electronic Properties of Materials (1997) (68)
TRENDS IN THE CHEMICAL REACTIVITY OF SURFACES STUDIED BY AB INITIO QUANTUM-DYNAMICS CALCULATIONS (1999) (67)
Magnetocrystalline anisotropy energy of Co and Fe adatoms on the (111) surfaces of Pd and Rh (2010) (66)
Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites (2016) (66)
Adsorption of unsaturated aldehydes on the (111) surface of a Pt-Fe alloy catalyst from first principles (2003) (65)
Local spin-density theory of itinerant magnetism in crystalline and amorphous transition metal alloys (1992) (65)
Structural, thermochemical and thermomechanical properties of binary alloys (1976) (64)
Magnetism and magneto-structural effects in transition-metal sulphides (1999) (64)
NO Reduction by CO on the Pt(100) Surface: A Density Functional Theory Study (2001) (64)
Ab-initio calculations of the 6D potential energy surfaces for the dissociative adsorption of H2 on the (100) surfaces of Rh, Pd and Ag (1998) (62)
First-principles study of magnetism at grain boundaries in iron and nickel (2008) (62)
Coexistence of atomic and molecular chemisorption states: H(2)/Pd(210). (2001) (61)
Noncollinear magnetic structures in amorphous iron and iron-based alloys (1995) (61)
Phonon anomalies and superconductivity in transition-metal compounds (1976) (61)
Geometric and magnetic properties of Pt clusters supported on graphene: relativistic density-functional calculations. (2011) (59)
Simple model for the structure and thermodynamics of liquid alloys with strong chemical interactions. I. Chemical short-range order (1984) (59)
Hydrogen adsorption on the (100) surfaces of rhodium and palladium: the influence of non-local exchange - correlation interactions (1996) (58)
Optimized random-phase approximation for the structure of expanded fluid rubidium (1984) (58)
The role of spatial constraints and entropy in the adsorption and transformation of hydrocarbons catalyzed by zeolites (2015) (57)
Ab initio density-functional study of NO adsorption on close-packed transition and noble metal surfaces: II. Dissociative adsorption (2006) (57)
Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. I. Structure and energetics. (2012) (57)
Formation of magnetic moments in crystalline, quasicrystalline, and liquid Al-Mn alloys (1998) (56)
Ab initio calculations of the atomic and electronic structure of clean and hydrogenated diamond (110) surfaces (1997) (56)
Structure, bonding, and stability of topologically close-packed intermetallic compounds (1977) (55)
Coexistence of Atomic and Molecular Chemisorption States (2001) (55)
The adsorption of aromatics on sp-metals: benzene on Al 111 (2000) (54)
A molecular dynamics study of the structure of liquid germanium (1989) (54)
Spin crossover transition of Fe(phen)2(NCS)2: periodic dispersion-corrected density-functional study. (2012) (54)
Density functional study of the adsorption of CO on Fe(1 1 0) (2002) (53)
Anomalies in the response of V, Nb, and Ta to tensile and shear loading: Ab initio density functional theory calculations (2010) (52)
Liquid structure of transition metals: investigations using molecular dynamics and perturbation- and integral-equation techniques (1991) (52)
Mechanism of alkane dehydrogenation catalyzed by acidic zeolites: Ab initio transition path sampling. (2009) (52)
Ab initio Hellmann-Feynman molecular dynamics for liquid metals☆ (1993) (52)
Microscopic Calculations of the Stability of Metallic Glasses (1979) (51)
Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. III. Energetics and vibrational spectroscopy of adsorbates. (2012) (51)
Alkane adsorption in Na-exchanged chabazite: the influence of dispersion forces. (2011) (50)
Ab initio molecular-dynamics studies of the graphitization of flat and stepped diamond (111) surfaces (1998) (50)
Density-functional theory of the magnetic anisotropy of nanostructures: an assessment of different approximations (2009) (48)
Complex intermetallic compounds as selective hydrogenation catalysts - A case study for the (100) surface of Al13Co4 (2011) (48)
Ab initio studies of high-pressure transformations in Ge O2 (2001) (48)
The atomic and electronic structure of metallic glasses: search for a structure-induced minimum in the density of states (1988) (46)
Covalent bonding and bandgap formation in transition-metal aluminides: di-aluminides of group VIII transition metals (2002) (45)
Structure, stability, and electronic properties of the i-AlPdMn quasicrystalline surface (2005) (45)
Proton exchange of small hydrocarbons over acidic chabazite: Ab initio study of entropic effects (2007) (44)
Ab initio density functional study of phase stability and noncollinear magnetism in Mn (2001) (44)
Ab initio density functional study of O on the Ag(001) surface (2003) (44)
Relative stability of low-index V2O5 surfaces: a density functional investigation (2009) (44)
Propagating and confined vibrational excitations in quasicrystals (1993) (44)
Structural and Electronic Properties of Clean and Hydrogenated Diamond (100) Surfaces (1994) (44)
Modelling the adsorption of short alkanes in protonated chabazite: The impact of dispersion forces and temperature (2013) (43)
Ab initio study of structure and interconversion of native cellulose phases. (2011) (42)
Dispersion of collective excitations in a metallic glass (1983) (41)
Acid-based Catalysis in Zeolites Investigated by Density-Functional Methods (2006) (41)
Adsorption of ammonia on the rhodium (111), (100), and stepped (100) surfaces: An ab initio and experimental study (1999) (40)
There is a true precursor for hydrogen adsorption after all: the system H2/Pd(1 1 1) + subsurface V (2001) (39)
Ab initio density functional theory applied to the structure and proton dynamics of clays (2001) (39)
Intermetallic Compounds as Selective Heterogeneous Catalysts: Insights from DFT (2016) (39)
Adsorption of CO on Rh(100) studied by ab initio local-density functional calculations (1998) (39)
ADSORPTION OF CO ON PD(100) : STEERING INTO LESS FAVORED ADSORPTION SITES (1998) (38)
ON THE NATURE OF WATER INTERACTING WITH BRONSTED ACIDIC SITES. AB INITIO MOLECULAR DYNAMICS STUDY OF HYDRATED HSAPO-34 (1998) (37)
Hydrogenation of ethylene and formaldehyde on Pt (111) and Pt80Fe20 (111): a density-functional study (2004) (37)
(2 × 1) reconstruction and hydrogen-induced de-reconstruction of the diamond (100) and (111) surfaces (1996) (37)
Dissociative adsorption of H2 on the Pd(111) surface (1997) (37)
Simple model for the structure and thermodynamics of liquid alloys with strong chemical interactions. II. Chemical order and packing constraints (1984) (37)
The structure of molten germanium (1984) (36)
Molecular precursors in the dissociative adsorption of O2 on Ni(111) (1999) (36)
H-induced reconstructions on Pd(110) (1998) (36)
Electronic structure of the liquid 3d and 4d transition metals (1991) (36)
Atomic and electronic structure of the diamond (100) surface: Reconstructions and rearrangements at high hydrogen coverage (1997) (36)
Magneto-structural properties and magnetic anisotropy of small transition-metal clusters: a first-principles study (2011) (36)
Structure of liquid tellurium: entangled, broken chains (1990) (35)
Magnetism of ultrathin wires suspended in free space and adsorbed on vicinal surfaces (2003) (35)
PHONON DISPERSION RELATION IN RHODIUM : AB INITIO CALCULATIONS AND NEUTRON-SCATTERING INVESTIGATIONS (1998) (34)
A note on Vegard's and Zen's laws (1985) (33)
Propagating and localized vibrational modes in Ni-Zr glasses (1994) (32)
NO reduction over Pt(1 0 0): reaction rates from first principles (2001) (32)
Lattice dynamics of aluminum: An investigation of exchange and correlation effects (1974) (31)
Inherent structure theory of local order in liquid and amorphous alloys. I. The nearly-free-electron case (1988) (31)
Fully unconstrained non-collinear magnetism in triangular Cr and Mn monolayers and overlayers on Cu(111) substrates (2000) (31)
A DFT study of the adsorption of thiophene on Ni(100) (2001) (31)
A density functional study of the adsorption of methane-thiol on the (111) surfaces of the Ni-group metals: I. Molecular and dissociative adsorption (2010) (30)
Ab initiocalculation of the pressure-inducedA4→A5→A2(distorted)→A3phase transitions in tin (1974) (30)
Resistivity of liquid, supercooled liquid and amorphous alloys under elevated pressure (1985) (29)
Dynamic structure factor of liquid and amorphous Ge from ab initio simulations (2002) (29)
Physisorption of water on salt surfaces (2001) (29)
Oxygen vacancy formation on clean and hydroxylated low-index V 2 O 5 surfaces: A density functional investigation (2009) (29)
Rotational effects in the dissociation of H2 on metal surfaces studied by ab initio quantum-dynamics calculations (1999) (29)
Temperature-induced martensitic phase transitions in gum-metal approximants: First-principles investigations for Ti 3 Nb (2011) (29)
Ab initio based tight-binding molecular dynamics simulation of the sticking and scattering of O2Pt(111). (2006) (29)
Stability of Zn(II) cations in chabazite studied by periodical density functional theory. (2001) (28)
The Nature of the Complex Counterion of the Chromophore in Rhodopsin (2004) (28)
First-principles investigation of phase stability in (1998) (28)
Dissociative adsorption ofO2molecules on O-precovered Fe(110) and Fe(100): Density-functional calculations (2008) (28)
Theory of the atomic interactions in (s,p)-bonded metals (1986) (28)
Ab initio investigation of the adsorption of benzene in mordenite (2001) (27)
Vibrations of O on stepped Pt(111) (1998) (27)
Electronic structure and transport properties of decagonal Al-Cu-Co alloys (1997) (27)
Spontaneous proton transfer between O-sites in zeolites (2000) (27)
Adsorption of linear hydrocarbons in zeolites: A density-functional investigation (2001) (26)
Pt80Fe20 surface from first principles: Electronic structure and adsorption of CO and atomic H (2002) (26)
Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. II. Electronic structure and photoluminescence spectra. (2012) (26)
The influence of generalized gradient corrections to the LDA on predictions of structural phase stability: the Peierls distortion in As and Sb (1995) (26)
The electronic structure of liquid alkali metals: calculation of photoemission spectra (1990) (26)
Theory of formation of metallic glasses. II (1983) (26)
Adsorbate-induced vacancy formation and substrate relaxation on Cr(100) (2000) (25)
Structural stability of compounds (M = Al, Ni, Cu) studied by ab initio total-energy calculations and high-pressure x-ray diffraction (1998) (25)
Semihydrogenation of Acetylene on the (010) Surface of GaPd2: Ga Enrichment Improves Selectivity (2014) (25)
ISOLATED MAGNETIC MOMENTS IN ICOSAHEDRAL AL-PD-MN ALLOYS (1998) (25)
From Hamiltonians to Phase Diagrams: The Electronic and Statistical-Mechanical Theory of sp-Bonded Metals and Alloys (1987) (25)
Entropy effects in hydrocarbon conversion reactions: free-energy integrations and transition-path sampling (2010) (25)
DFT study of adsorption and dissociation of thiophene molecules on Ni(110) (2003) (25)
Structural and electronic properties of molten semimetals: An ab initio study for liquid antimony (1996) (25)
An experimental and theoretical investigation of the thiophene/aluminum interface (2001) (25)
Ab‐initio pseudopotential calculation of static and dynamic crystal properties of H.C.P. metals (1975) (24)
Noncollinear magnetism in manganese nanostructures (2009) (24)
Unified analysis of static, dynamic and electronic properties of the alkali metals (1976) (24)
Vibrational spectroscopy using ab initio density-functional techniques (2003) (23)
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 (1996) (23)
Hydrogen Adsorption in Potassium-Intercalated Graphite of Second Stage: An ab Initio Molecular Dynamics Study (2001) (23)
The phase diagram and electronic structure of Pd-V alloys: ab initio density functional calculations (2001) (23)
Optimized cluster theory, optimized random phase approximation and mean spherical model for the square-well fluid with variable range (1982) (22)
Diffuse Umklapp scattering in amorphous metals (1981) (22)
First-principles study of Pd-V surface alloys. I. Electronic structure of clean surfaces (2002) (22)
Formation of polyanionic clusters in liquid potassium-lead alloys: a molecular-dynamics study (1989) (22)
Ab initiostudies of the (111) and ( 1¯ 1¯ 1¯) surfaces of cubic BN: Structure and energetics (1998) (22)
Electronic structure of alkali-pnictide compounds (1992) (22)
Bro/nsted acid sites in gmelinite (1999) (21)
A theoretical study of the H-induced reconstructions of the Pd(110) surface (1997) (21)
Structure and bonding in crystalline and molten Li-Sn alloys: A first-principles density-functional study (2001) (21)
Electronic and magnetic structure of Mn-Ni alloys in two and three dimensions (1999) (21)
A blip-function calculation of the structure of liquid binary alloys (1985) (21)
CO adsorption on a Cu(211) surface : First-principle calculation and STM study (2004) (21)
Negative thermal expansion of ScF 3 : Insights from density-functional molecular dynamics in the isothermal-isobaric ensemble (2015) (21)
High-pressure characteristics of α-Fe2O3 using DFT+U (2005) (20)
The electronic structure of liquid germanium (1988) (20)
Self-Consistent Electronic Structure of NixZr1-x Glasses (1991) (20)
Ab initio density-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics (2010) (20)
On the Influence of Electronic Exchange and Correlation on Pseudopotential Calculations I. Form Factors, Energy‐Wave Number Characteristics, and Effective Interionie Pair Potentials (1973) (20)
ROLE OF SILICON VACANCIES IN YTTRIUM-DISILICIDE COMPOUNDS FROM AB INITIO CALCULATIONS (1997) (20)
Ab initio studies of the formation of a Y1-xNi2 superstructure with ordered Y vacancies (1999) (20)
LETTER TO THE EDITOR: Does density-functional theory predict a spin-density-wave ground state for Cr (2001) (20)
Molecular adsorption and metal-support interaction for transition-metal clusters in zeolites: NO adsorption on Pd(n) (n=1-6) clusters in mordenite. (2009) (20)
Response of trialuminides to [110] uniaxial loading: An ab initio study for Al 3 ( Sc , Ti , V ) (2007) (20)
METAL-INSULATOR TRANSITION IN APPROXIMANTS TO ICOSAHEDRAL AL-PD-RE (1999) (20)
Magnetic properties of thin vanadium films on iron (2000) (20)
LETTER TO THE EDITOR: Coherent epitaxy and magnetism of face-centred-cubic Fe films on Cu(100) (1999) (19)
Theoretical study of transition metal cation exchanged zeolites: Interaction with NO (2009) (19)
Concentration dependence of the local order in amorphous NiNb alloys (1995) (19)
Ab initio density functional calculations of ferromagnetism in low-dimensional nanostructures: From nanowires to nanorods (2009) (19)
Theoretical study of benzothiophene hydrodesulfurization on MoS2 (1999) (19)
Interaction of NO molecules with Pd clusters: Ab initio density–functional study (2009) (18)
Triplet correlation functions in metallic glasses (1982) (18)
A first-principles investigation of tetragonal and orthorhombic deformations in the ferromagnetic Heusler alloy Ni2MnGa (2003) (18)
Charge-density analysis of bonding in Laves phases (1985) (18)
Ab initio calculations of the atomic and electronic structure of diamond (111) surfaces with steps (1998) (18)
Structural and electronic properties of crystalline and glassy calcium-zinc compounds. I. Trigonal prismatic ordering or tetrahedral close packing (1989) (17)
Pt on graphene monolayers supported on a Ni(111) substrate: relativistic density-functional calculations. (2012) (17)
On the influence of electronic exchange and correlation on pseudopotential calculations (1973) (17)
Low-temperature electrical resistivity of amorphous Ca-Mg alloys (1984) (17)
AB-Initio pseudopotential calculations of the structure and stability of binary alloys and intermetallic compounds (1977) (17)
Thr94 and Wat2b effect protonation of the retinal chromophore in rhodopsin. (2003) (17)
Adsorption of water in mordenite—An ab initio study (2001) (17)
Pseudopotential Calculation of Binding Energies, Structures, and Lattice Constants of Simple Metals (1972) (17)
Electronic Structure of Rational Approximants to Icosahedral Quasi-Crystals (1992) (17)
Crystalline intermetallic compounds in the K-Te system: The Zintl-Klemm principle revisited (2002) (17)
Interatomic potentials and the atomic and electronic structure of liquid and amorphous metals and alloys (1988) (16)
Ideal tensile and shear strength of a gum metal approximant: Ab initio density functional calculations (2012) (16)
Static lattice distortions in substitutional alloys: a computer simulation (1983) (16)
Fermi surfaces and electronic transport properties of quasicrystalline approximants (2001) (16)
Ab initio molecular dynamics study on Ag (n = 4, 5, 6) (2000) (16)
First-principles studies of the stability of Zintl ions in alkali-tin alloys: II. Liquid alloys (2001) (16)
Adsorption and reaction of organic molecules on solid surfaces – ab-initio density functional investigations (2008) (16)
Supersoft Transition Metal Silicides (1998) (16)
Dynamical Properties of Liquid Binary Alloys: A Memory Function Study (1996) (16)
Relaxation and electronic surface states of rhodium surfaces (1996) (16)
Are decagonal quasicrystals stabilized by a Hume-Rothery mechanism? (1996) (15)
Density functional study of structures and mechanical properties of Y-doped α-SiAlONs (2008) (15)
First-principles studies of the stability of Zintl ions in alkali-tin alloys: I. Crystalline intermetallic compounds (2001) (15)
Atomic networks and clustering in liquid Te and K Te alloys (2001) (15)
Simple model for the structure and thermodynamics of liquid alloys with strong chemical interactions. III: phase separation (1988) (15)
Interplay between atomic and electronic structure in metallic glasses: a first principles investigation (1988) (15)
Structural and electronic properties of crystalline and glassy calcium−zinc compounds. II: Electronic density of states (1989) (15)
POLYANIONIC AND OCTET PHASES IN THE K-SB SYSTEM. I. CRYSTALLINE INTERMETALLIC COMPOUNDS (1999) (15)
Polyanionic and octet phases in the K-Sb system. II. Liquid alloys (1999) (14)
Theory of bilinear and biquadratic exchange interactions in iron: Bulk and surface (1997) (14)
Surface reconstruction and electronic properties of clean and hydrogenated diamond (111) surfaces (1996) (14)
Density functional theory of freezing with reference liquid (1986) (14)
First-principles study of Pd-V surface alloys. II. Chemical reactivity (2002) (14)
On the importance of the core shift in an ab initio pseudopotential theory (1975) (14)
Structural and electronic properties of molten GaAs (1989) (13)
On the effect of pressure and effective pair potential in simple metals (1975) (13)
A joint effort with lasting impact. (2010) (13)
The electronic theory of the structural thermochemistry of liquid metals and alloys (1984) (13)
SURFACE AND INTERFACE PHASE TRANSITIONS IN THIN MAGNETIC FILMS WITH FRUSTRATED EXCHANGE INTERACTIONS (1997) (13)
Structural and electronic properties of Y-based metallic glasses (1992) (13)
BOND-ANGLE DISTRIBUTION FUNCTIONS IN METALLIC GLASSES (1985) (13)
Structure and magnetic properties of thin Mn/Cu(001) and CuMn/Cu(100) films (1999) (13)
Surfaces of complex intermetallic compounds: insights from density functional calculations. (2014) (13)
CO adsorption on a Au/Ni(111) surface alloy—a DFT study (2007) (13)
On the structure and dynamics of secondary n-alkyl cations (2009) (12)
Structure of amorphous FeZr alloys (1992) (12)
Density functional study of the structural and electronic properties of RuS2(111): I. Bare surfaces (1999) (12)
Morphology and magnetism of Fe n clusters (n=1-9) supported on a Pd(001) substrate (2007) (12)
Electronic charge density in simple metals (1978) (12)
The structure of the liquid alkali metals (1985) (12)
Interplay of the atomic and electronic structure in molten and glassy metals (1990) (12)
Electronic Structure and Bulk Properties of β‐SiAlONs (2003) (12)
Magnetic anisotropy of heteronuclear dimers in the gas phase and supported on graphene: relativistic density-functional calculations (2014) (12)
A dynamical simulated annealing approach to the electronic structure of liquid metals (1990) (12)
Atomic and electronic structure of the (111) surface of cubic BN: an LDF ab initio study (2000) (11)
On the Influence of Electronic Exchange and Correlation on Pseudopotential Calculations. III. Equilibrium Lattice Constants and Bulk Properties (1973) (11)
THERMODYNAMICALLY STABLE ONE-COMPONENT QUASICRYSTALS : A DENSITY-FUNCTIONAL SURVEY OF RELATIVE STABILITIES (1997) (11)
Theory of the structure, stability, and dynamics of simple-metal glasses (1981) (11)
Magnetism of monoatomic wires on vicinal surfaces (2003) (11)
Electronic and magnetic structure of amorphous Fe-, Co-, NiZr alloys from band theory (1992) (11)
The structure of calcium-aluminium glasses: X-ray diffraction and computer simulation studies (1987) (11)
Propagating Collective Excitations in Quasi-Crystals (1993) (11)
Quantum Theory of Structure: sp-Bonded Systems (1989) (11)
Local-environment fluctuations and vibrational spectra in substitutionally disordered alloys (1984) (11)
Highly anisotropic electronic structure in decagonal quasicrystals and approximants (1998) (11)
A density-functional theory study of the adsorption of CO molecules on Au/Ni(111) (2006) (10)
Conduction band—Core exchange and the lattice dynamics of lead (1974) (10)
The electronic structure of liquid alkali metals: calculation of photoemission spectra. II. The heavy alkali metals K, Rb, and Cs (1991) (10)
Noncollinear magnetism in rough ultrathin γ-Fe films (1998) (10)
Frustrated exchange interactions at the interface of antiferromagnetic films with ferromagnetic substrates: Mn/Fe(100) (1997) (10)
Atomic and electronic structure of diamond (111) surfaces: III. Electronic structure of the clean and hydrogen-covered three-dangling-bond surfaces (1997) (10)
Pt3 and Pt4 clusters on graphene monolayers supported on a Ni(111) substrate: relativistic density-functional calculations. (2012) (10)
MSA for segregating liquid mixtures: Crossover from mean-spherical to mean-field exponents (1988) (10)
Local order in liquid potassium-antimony alloys studied by neutron scattering and ab initio molecular dynamics (1998) (10)
Activity and Reactivity of Fe2+ Cations in the Zeolite. Ab Initio Free-Energy MD Calculation of the N2O Dissociation over Iron-Exchanged Ferrierite (2009) (9)
Charge densities and bonding in K 2 Cs and K 7 Cs 6 (1979) (9)
Ab initio density-functional study of the bridging addition of acrylonitrile on the Si(100) surface. (2005) (9)
HYDROGEN ADSORPTION ON THE (100) SURFACES OF RHODIUM, PALLADIUM AND SILVER (1997) (9)
Electronic transport in quasiperiodic decagonal aluminum (2001) (9)
Ab initio studies of polyanionic clustering in liquid alloys (1999) (9)
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 (1988) (9)
Electronic structure of the (111) and(1¯1¯1¯)surfaces of cubic BN: A local-density-functionalab initiostudy (1999) (9)
Elementary excitations in quasicrystals (1993) (9)
Ultrathin Mn layers on Rh(001): Investigations using scanning tunneling microscopy and density functional calculations (2010) (8)
Possible metastable states in the Ni-W system predicted by ab initio calculations (2000) (8)
On the origin and manifestations of low-energy vibrational modes in amorphous solids (1985) (8)
The freezing of simple liquid metals: density functional approach to the structural stability of the crystalline phase (1987) (8)
Spontaneous proton transfer in Na zeolites (2000) (8)
Dynamical Properties of the Liquid Polyvalent Elements: Soft Modes in Liquids (1995) (8)
Multiple adsorption of NO on cobalt-exchanged chabazite, mordenite, and ferrierite zeolites: a periodic density functional theory study. (2009) (8)
Stability, atomic and electronic structure of icosahedral quasicrystals (1992) (7)
Computer Simulation of Local Order in Liquid and Amorphous Alloys+* (1988) (7)
Electronic structure of molton Si, Ge, and GaAs (1989) (6)
Ab initio local-spin-density study of oscillatory exchange coupling in Fe/Au multilayers (2002) (6)
Pair Potentials in Metals and Alloys: Order, Stability, and Dynamics (1985) (6)
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 (2015) (6)
Adsorption of thiophene on RuS 2 : An ab initio density-functional study (1998) (6)
Noncollinear magnetism in amorphous Fe−Y alloys (1997) (6)
Erratum to ``Atomic and electronic structure of diamond (111) surfaces. I. Reconstruction and hydrogen-induced deconstruction of the one dangling-bond surface'' [Surf. Sci. 366 (1996) 445] (1998) (6)
Volume and Pair Forces in Solids and Liquids (1990) (6)
Electronic structure of approximant phase to icosahedral Ti-transition-metal quasi-crystals (1994) (6)
Elementary Excitations and Physical Properties (1999) (6)
Solid–liquid coexistence in hard‐core Yukawa systems (1991) (6)
Toward Computational Materials Design: The Impact of Density Functional Calculations on Materials Science (2006) (5)
Thermodynamically stable one-component metallic quasicrystals (1997) (5)
Quantum many-body potentials in a tight-binding-bond approximation:Application to the phase stability of carbon and silicon (1997) (5)
Structural, electronic and magnetic properties of liquid, amorphous and quasicrystalline metals (1994) (5)
Computer simulation of medium-range order in liquid and glassy alloys: finite-size and self-averaging effects (1996) (5)
Electronic structure of amorphous Fe-Zr alloys (1993) (5)
Effective interatomic forces and atomic and electronic structure of liquid and amorphous metals (1991) (5)
Ab initio calculations of the structural properties of the YSi 2 (0001) surface (1998) (5)
Trends in the electronic structure of the polyvalent liquid metals (1990) (5)
Structural and electronic properties of liquid alkali–tin alloys (1999) (5)
A first principle calculation of binding energies, structures and lattice constants of simple metals (1971) (5)
Polyanionic clusters in liquid alkali-lead compounds (1990) (4)
Electronic structure of quasicrystals (1999) (4)
Ab initio local-spin-density study of the structural and magnetic properties of La1−xCaxMnO3 systems (2001) (4)
Propagating and localized phonons in amorphous and quasicrystalline alloys (1995) (4)
Structure and magnetism of FCC-Fe films on Cu(1 0 0) (1999) (4)
The Influence of Medium-and Long-range Forces on the Structure of Binary Liquid Alloys I. Size Effects in Alkali Alloys (1987) (4)
p-d Hybridization, Incipient Lattice Instabilities and Superconductivity in Transition Metal Compounds (1977) (4)
Interatomic Forces in Metals and Alloys (1987) (4)
Cu(1 1 1) supported graphene as a substrate for magnetic dimers with a large magnetic anisotropy: relativistic density-functional calculations (2014) (4)
First-principles calculations of the structural, electronic, and magnetic properties of transition-metal glasses (1992) (4)
Ab initio studies of local order and electronic properties in molten Zintl-alloys : K-Sb as a case study (1998) (4)
Polyanionic clustering in crystalline and liquid alkali-group-III metal alloys (1992) (4)
Structure of liquid potassium-antimony alloys : neutron scattering experiments and ab initio molecular dynamics calculations (1999) (4)
Local spin-density theory of spin-glasses (1996) (4)
Electronic structure of crystalline and amorphous NbxMo1-xalloys: Rigid versus rectangular bands (1995) (4)
A Molecular-Dynamics Study of the Rhodopsin Chromophore Using Ultrasoft Pseudopotentials (2000) (4)
Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12–14 June 2007) (2008) (4)
Short-range order and the electronic structure of decagonal Al–Ni–Co (2000) (4)
The structure and dynamics of liquid lithium (1995) (3)
Magnetism in amorphous Fe(CO)Y alloys (1995) (3)
On the influence of different statistical exchange approximations on a pseudopotential calculation of the cohesive energies, structures and bulk properties of magnesium and aluminium (1972) (3)
Collective excitations in metallic glasses (1984) (3)
AB-initio calculation of mode grüneisen parameters for alkali metals (1977) (3)
Metastable spin-states and magnetic anisotropics of thin fcc Fe-layers on Cu(100) (1996) (3)
Freezing of simple liquid metals (1999) (3)
Ultrathin Mn films on Cu(111) substrates: Frustrated antiferromagnetic order (2000) (3)
Constant-pressure and constant-stress molecular dynamics studies of the elastic properties of FeB glasses (1996) (3)
Disorder and noncollinear magnetism in permanent‐magnet materials (invited) (1996) (3)
Thermodynamic Perturbation Theory for Binary Alloys: Application to the Al-Ge System* (1988) (3)
REACTION PATH FOR THE DISSOCIATIVE ADSORPTION OF HYDROGEN ON THE (100) SURFACES OF FACE-CENTERED-CUBIC TRANSITION METALS (1997) (3)
Interplay of the atomic and electronic structure in liquid and amorphous metals and alloys (1988) (2)
A Neutron Scattering Study of Supercooled Liquid Tellurium (2017) (2)
Ab-initio calculations of the atomic and electronic structure of metallic glasses (1988) (2)
Phonons in Amorphous Metals (1983) (2)
Asperomagnetism in amorphous Fe-Y alloys (1996) (2)
Electronically Driven Structural Effects in Liquid and Amorphous Metals and Alloys (1987) (2)
Phonons and Electrons in Quasicrystals (2002) (2)
Ab initio study of hexagonal Fe/Ru multilayers (2001) (2)
Face-centred icosahedral Al - Mg - Li alloys: a free-electron quasicrystal (1997) (2)
HIGH-PRESSURE CHARACTERISTICS OF α − Fe 2 O 3 USING DFT (2)
Complex reconstructions and interdiffusion in γ-iron films on Cu(100) — ab-initio study (2001) (2)
Theory of liquid and amorphous metals: the state-of-the-art (1996) (2)
Ab-Initio MD Studies of the Structure of C(111):. nH Surfaces (1998) (2)
ELECTRONIC ASPECTS OF THE STRUCTURE AND OF THE GLASS-FORMING ABILITY OF METALLIC ALLOYS (1986) (2)
Comment on 'On a more exact treatment of the conduction-electron potential in first-principles calculations of lattice dynamics of metals' (1976) (2)
Ab initio local-spin-density study of oscillatory exchange coupling and spin density waves in Fe/Cr multilayers (2000) (2)
Chemical Short Range Order in Transition Metal Glasses* (1988) (1)
Microscopic theory of phonon anomalies in superconductors (1977) (1)
First-principles Study of Gum-metal Alloys: Mechanism of Ideal Strength (2013) (1)
Protonation of the Retinal Chromophore in Rhodopsin (2003) (1)
Chemical Short-Range Order in Liquid Li-Based Alloys (1985) (1)
Magnetic anisotropies of thin fcc Fe-layers on Cu(100) (1996) (1)
Structural and electronic properties of CaZn glasses (1990) (1)
Structural and electronic properties of liquid and amorphous carbon calculated by the ‘fuzzy’ tight-binding Monte Carlo method (1996) (1)
Hydrogen adsorption on an open surface: H_2/Pd(210) (2001) (1)
Comment on Critical behaviour in MSA for a symmetric Yukawa mixture by J. Konior and C. Jedrzejek (1990) (1)
Phonon localization in quasicrystals (1995) (1)
Single-particle motion in liquid and supercooled Mg70Zn30 alloy (1999) (1)
The electronic structure of liquid metals (1990) (1)
Structural and electronic properties of Ca-Zn glasses (1990) (1)
Alloy Formation and Stability (1987) (1)
ORDER AND DISORDER IN METALLIC GLASSES**Work supported by the Austrian Science Foundation under proj. no. 4551 (1985) (1)
Unified theory of static, dynamic, and electronic properties of aluminium (1975) (1)
Reply to “Comment on ‘Ultrathin Mn films on Cu(111) substrates: Frustrated antiferromagnetic order’ ” (2001) (1)
Magnetic order in YFe9Mo3 (1998) (1)
Real-Space Tight-Binding LMTO Approach to Magnetic Anisotropy: Application to Nickel Films on Copper (1999) (1)
Cross-correlations between the Atomic and Electronic Structure and Dynamics of Liquid Metals (1994) (1)
THE ELECTRICAL RESISTIVITY OF MOLTEN AND GLASSY Mg-Zn ALLOYS (1980) (1)
Electronic structure of icosahedral AlPdMn alloys (1995) (1)
Noncollinear magnetism in disordered alloys and intermetallic compounds (1997) (1)
Density Functional Investigation of the Freezing of Simple Liquid Metals* (1988) (1)
Local spin-density theory of magnetism in amorphous FeB alloys (1993) (1)
E-MRS 2002 Spring Meeting Symposium A: Atomic Scale Materials Design (2003) (0)
Selected contributions from the 3rd Theory Meets Industry International Workshop, TMI2009 (Nagoya, Japan, 11–13 November 2009) (2010) (0)
Calculation of Auger spectra for liquid metals (1992) (0)
Ab initio based tight-binding molecular dynamics simulations for the adsorption of O_2/Pt(111) (2001) (0)
The Structural and Electronic Properties of Molten Metals, Semimetals, and Semiconductors (1990) (0)
Quasicrystals Investigated Using Density-Functional Methods: Bulk, Surface and Thin Films (2011) (0)
Non-collinear magnetism in amorphous alloys (1995) (0)
First-principles Calculations of Ideal Tensile and Shear Strengths for Gum-Metal Approximants (2010) (0)
The pT Phase Diagram of Pure Metals (1987) (0)
Solid Substitutional Alloys (1987) (0)
CORRIGENDUM: On the effect of pressure and temperature on the effective pair potential of simple metals (1975) (0)
Quantum Theory of Structure: Crystals and Quasicrystals, Melts and Glasses (1994) (0)
The evolution of structural and electronic properties during the glass transition process of Al-Ni-Nd alloy (2016) (0)
SHORT-RANGE ORDER OF LIQUID AND AMORPHOUS TRANSITION-METAL ALLOYS (1991) (0)
Structure of icosahedral AlCuLi(Mg) alloys: modulated tiling model (1993) (0)
Text atlas of wound management, V Falañga, TJ Phillips, KG Harding, RL May, LJ Peerson (Eds.). Martin Dunitz Ltd, London (2000), Pp 310. £65·00, ISBN: 1853174718 (2000) (0)
An ab initio based structure model of i(Al–Pd–Mn) (2000) (0)
Semiconductivity in Aluminum—Transition-Metal Quasicrystals Induced by Ordering in Six Dimensions (2004) (0)
AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF ADSORPTION OF DYE MOLECULES AT SURFACES (2000) (0)
The Structure of Liquid Binary Alloys (1987) (0)
Electronic Structure of Alkaline-Earth Fullerides (1993) (0)
Origin of magnetic moments in i-Al–Pd–Mn quasicrystal (2009) (0)
Ab Initio Molecular Dynamical Simulation on H2 Adsorption and Storage in Carbon-Based Materials (2002) (0)
Phase Stability of Crystalline Metals (1987) (0)
Molecular dynamics of topological and chemical orders in liquid Al1-xMnx alloys (2016) (0)
A DFT study of the adsorption of Au on Ni ( 111 ) (2004) (0)
Results on thin film magnetic anisotropy by real-space TB-LMTO (1998) (0)
Free energy calculation of the reaction path of the N2O decomposition over Fe(II)-ferrierite (2008) (0)
Electronic structure of amorphous Fe x Y 100- x alloys (1996) (0)
WHY DO METALLIC GLASSES FORM (1980) (0)
Ab Initio Molecular Dynamics Study of Liquid and Amorphous Ge: Focus on the Dynamic Structure Factor (2002) (0)
AB INITIO MOLECULAR DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES (2000) (0)
O ct 1 99 9 Freezing of Simple Liquid Metals (1999) (0)
Amorphous Cu-Ag Films with High Stability2 (1982) (0)
studied by ab initio quantum-dynamics calculations (1999) (0)
An experimental and theoretical investigation of the thiophene Õ aluminum interface (2000) (0)
Title Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites Permalink (2016) (0)
Ab initio molecular dynamics study on Agn ( n = 4 , 5 , 6 ) (0)
Beyond the Phase Diagram: The Formation and Properties of Metastable Phases (1987) (0)
Theoretical Study of the Magnetic Anisotropy of Ni Films on Cu(001) (1997) (0)
7 cm Structure and magnetic anisotropy of Co \ Au ( 111 ) films (2005) (0)
¯ Ö surfaces of cubic BN: A local-density-functional ab initio study (1999) (0)
AND SUPERCONDUCTIVITY IN TRANSITION METAL COMPOUNDS (1977) (0)
Structural and Electronic Properties of Icosahedral Quasicrystals (1992) (0)
MaterialssimulationsusingVASP-Aquantumperspectiveto materialsscience (2007) (0)
Theoretical modelling of the structural, thermodynamic, electronic, and magnetic properties of alloys (1993) (0)
Structure and Thermodynamics of Liquid Metals (1987) (0)
2 THE NONCOLLINEAR FORMALISM 2 . 1 Theory of Noncollinear Magnetism (2005) (0)
Semiconducting Aluminum Transition-Metal Quasicrystals (2003) (0)
Structural, Electronic and Magnetic Properties of Complex Intermetallic Compounds (1993) (0)
Modeling cation ordering in A(B1/3′B2/3″)O3 perovskites (1998) (0)
CHEMICAL SHORT-RANGE ORDER IN SIMPLE-METAL AND IN TRANSITION-METAL GLASSES (1985) (0)
Ab-Initio Calojiations of Phase Diagrams of Binary Simplemetal Alloys (1982) (0)
Density functional theory of the freezing of the hard-core Yukawa fluid (1990) (0)
Polyanions in Crystalline, Plastic and Molten Phases of Zintl Compounds (2002) (0)

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