List of works - Jürgen Hafner

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

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

scientific article

A periodic DFT study of intramolecular isomerization reactions of toluene and xylenes catalyzed by acidic mordenite

scientific article published in August 2001

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

A theoretical study of the alkylation reaction of toluene with methanol catalyzed by acidic mordenite

scientific article published in March 2001

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

Ab Initio Study of the H2–H2S/MoS2 Gas–Solid Interface: The Nature of the Catalytically Active Sites

Ab initio Hellmann-Feynman molecular dynamics for liquid metals

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

scholarly article in Physical Review B, vol. 59 no. 13, April 1999

Ab initio calculations of the structural properties of the YSi₂ (0001) surface

scholarly article in Physical Review B, vol. 58 no. 16, October 1998

Ab initio density functional investigation of the (001) surface of mordenite

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

scientific article published in November 2005

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

scholarly article in Physical Review B, vol. 55 no. 12, March 1997

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

scholarly article in Physical Review B, vol. 70 no. 12, September 2004

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

scientific article published in January 2004

Ab initioForce Constant Approach to Phonon Dispersion Relations of Diamond and Graphite

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

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

Ab initiodensity-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics ⬇️

scientific article published on September 7, 2010

Ab initiostudies of the (100), (110), and (111) surfaces ofCoSi2

scholarly article in Physical Review B, vol. 57 no. 7, February 1998

Ab-InitioMD Studies of the Structure of C(111): nH Surfaces

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

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

scientific article published on October 2008

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

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

Activity and Reactivity of Fe2+ Cations in the Zeolite. Ab Initio Free-Energy MD Calculation of the N2O Dissociation over Iron-Exchanged Ferrierite

Adsorption and vibrational spectroscopy of CO on mordenite: Ab initio density-functional study

scientific article published in April 2005

Adsorption of NO in Fe2+-Exchanged Ferrierite. A Density Functional Theory Study

Adsorption of NO on Pd-Exchanged Mordenite: Ab Initio DFT Modeling

Adsorption of Thiophene on the Catalytically Active Surface of MoS2: An Ab Initio Local-Density-Functional Study

scientific article published in Physical Review Letters

Adsorption of ammonia on the gold (111) surface

scientific article published on 22 May 2002

Adsorption of thiophene on RuS2: An ab initio density-functional study

scholarly article in Physical Review B, vol. 58 no. 4, July 1998

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

scientific article

An ab initio based structure model of i(Al–Pd–Mn)

Application of Hybrid Functionals to the Modeling of NO Adsorption on Cu−SAPO-34 and Co−SAPO-34: A Periodic DFT Study

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

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

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

Atomic networks and clustering in liquid Te and K–Te alloys

article published in 2001

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

CO adsorption on metal surfaces: A hybrid functional study with plane-wave basis set

scholarly article in Physical Review B, vol. 76 no. 19, November 2007

Coherent epitaxy and magnetism of face-centred-cubic Fe films on Cu(100)

article published in 1999

Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations

scientific article

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

scholarly article in Physical Review B, vol. 66 no. 9, September 2002

Defect sites at the (001) surface of mordenite: Anab initiostudy

Dehydrogenation of propane over ZnMOR. Static and dynamic reaction energy diagram

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

Density of constitutional and thermal point defects inL12Al3Sc

scholarly article in Physical Review B, vol. 63 no. 9, January 2001

Density-functional study of the cycloaddition of acrylonitrile on the Si(100) surface

scientific article

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

scientific article published on September 29, 2009

Dissociative adsorption of H2 on the Pd(111) surface

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

scholarly article in Physical Review B, vol. 67 no. 10, March 2003

Effect of the Al Siting on the Structure of Co(II) and Cu(II) Cationic Sites in Ferrierite. A Periodic DFT Molecular Dynamics and FTIR Study

Electronic correlation effects in transition-metal sulfides

Energetics of hydrogen chemisorbed on Cu(110): A first principles calculations study

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

scientific article published on 07 September 2010

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]

scholarly article published in Surface Science

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

scientific article published in July 2014

First-principles calculations to describe zirconia pseudopolymorphs

article by G. Jomard et al published 1 February 1999 in Physical Review B

First-principles investigation of phase stability inLixCoO2

scholarly article in Physical Review B, vol. 58 no. 6, August 1998

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

Fully unconstrained noncollinear magnetism within the projector augmented-wave method

scholarly article in Physical Review B, vol. 62 no. 17, November 2000

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

scholarly article by S. Surnev et al published 15 May 2000 in Physical Review B

H-induced reconstructions on Pd(110)

scholarly article in Physical Review B, vol. 57 no. 19, May 1998

HYDROGEN ADSORPTION ON THE (100) SURFACES OF RHODIUM, PALLADIUM AND SILVER

scholarly article by A. EICHLER et al published December 1997 in Surface Review and Letters

High Pressure Polymorphism in Silica

scientific article published in Physical Review Letters

Hybridized nearly-free-electron tight-binding-bond approach to interatomic forces in disordered transition-metal alloys. I. Theory

scientific article

Hybridized nearly-free-electron tight-binding-bond approach to interatomic forces in disordered transition-metal alloys. II. Modeling of metallic glasses

scientific article

Hydrogen Adsorption in Potassium-Intercalated Graphite of Second Stage: An ab Initio Molecular Dynamics Study

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

Improved Density Dependent Correction for the Description of London Dispersion Forces

scientific article published on 10 September 2013

Irradiation and interface induced formation of a nonequilibrium Ag3Co phase predicted by ab initio calculation

scholarly article in Physical Review B, vol. 64 no. 5, June 2001

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

scientific article published in December 2009

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

scientific article published on January 2013

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

scholarly article in Physical Review B, vol. 69 no. 7, February 2004

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

Multiple Adsorption of NO on Fe2+Cations in the α- and β-Positions of Ferrierite: An Experimental and Density Functional Study

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

Negative thermal expansion ofScF3: Insights from density-functional molecular dynamics in the isothermal-isobaric ensemble

article

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

article by Georg Kresse & Jürgen Hafner published 3 October 1994 in Journal of Physics: Condensed Matter

On the Nature of Water Interacting with Brønsted Acidic Sites. Ab Initio Molecular Dynamics Study of Hydrated HSAPO-34

On the structure and dynamics of secondary n-alkyl cations

article

Optimized norm-conserving pseudopotentials

Oxygen Adsorption on Zr(0001): Anab InitioStudy

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

Periodic trends in hydrodesulfurization: in support of the Sabatier principle

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

scholarly article in Physical Review B, vol. 62 no. 17, November 2000

Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12–14 June 2007) ⬇️

scientific article published on January 24, 2008

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

Quasiperiodic layers of free-electron metals studied using electron diffraction

scholarly article in Physical Review B, vol. 79 no. 13, April 2009

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

Relative stability of low-index V(2)O(5) surfaces: a density functional investigation

scientific article published on 13 February 2009

Relaxation and electronic surface states of rhodium surfaces

Role of silicon vacancies in yttrium-disilicide compounds from ab initio calculations

scholarly article by L. Magaud et al published 15 May 1997 in Physical Review B

SrTiO3/MgO(001)andMgO/SrTiO3(001)systems: Energetics and stresses

scholarly article in Physical Review B, vol. 66 no. 8, August 2002

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

scientific article published in May 2001

Stability of a nonequilibrium phase in an immiscible Ag-Ni system studied by ab initio calculations and ion-beam-mixing experiment

scholarly article in Physical Review B, vol. 63 no. 13, March 2001

Stability, electronic properties and chemical reactivity of palladium–vanadium(111) surface alloys

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

Structural and electronic properties of liquid K–Te alloys

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

scholarly article by A Eichler et al published February 1996 in Surface Science

Structural and electronic properties of the MoS2(101̄0) edge-surface

Structural characterization of the hydrogen-covered C(100) surface by density functional theory calculations

scholarly article in Physical Review B, vol. 66 no. 15, October 2002

Structure and bonding of liquid Se

Structure and chemical reactivity of the polar three-fold surfaces of GaPd: a density-functional study.

scientific article published in March 2013

Structure and magnetism of FCC-Fe films on Cu(100)

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

scientific article published on February 14, 2012

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

Surface and subsurface alloy formation of vanadium on Pd(111)

Surface reconstruction and electronic properties of clean and hydrogenated diamond (111) surfaces

Surfaces of complex intermetallic compounds: insights from density functional calculations

scientific article published on 17 April 2014

Temperature-induced martensitic phase transitions in gum-metal approximants: First-principles investigations for Ti3Nb

scholarly article in Physical Review B, vol. 84 no. 5, August 2011

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

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

Theoretical investigation of CO interaction with copper sites in zeolites: periodic DFT and hybrid quantum mechanical/interatomic potential function study

scientific article published in May 2005

Theory of polaron bandwidth narrowing in organic molecular crystals

scholarly article in Physical Review B, vol. 69 no. 7, February 2004

There is a true precursor for hydrogen adsorption after all: the system H 2 /Pd(1 1 1) + subsurface V

article by M. Beutl et al published July 2001 in Chemical Physics Letters

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

scholarly article in Physical Review B, vol. 87 no. 6, February 2013

Transition metals to sulfur binding energies relationship to catalytic activities in HDS: back to Sabatier with first principle calculations1This work has been undertaken within the “GdR Dynamique Moléculaire Quantique Appliquée à la Catalyse”

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

scholarly article in Physical Review B, vol. 56 no. 24, December 1997

Vibrations of O on stepped Pt(111)

article

List of works by Jürgen Hafner

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

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

A periodic DFT study of intramolecular isomerization reactions of toluene and xylenes catalyzed by acidic mordenite

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

A theoretical study of the alkylation reaction of toluene with methanol catalyzed by acidic mordenite

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

Ab Initio Study of the H2–H2S/MoS2 Gas–Solid Interface: The Nature of the Catalytically Active Sites

Ab initio Hellmann-Feynman molecular dynamics for liquid metals

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

Ab initio calculations of the structural properties of the YSi₂ (0001) surface

Ab initio density functional investigation of the (001) surface of mordenite

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

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

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

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

Ab initioForce Constant Approach to Phonon Dispersion Relations of Diamond and Graphite

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

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

Ab initiodensity-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics ⬇️

Ab initiostudies of the (100), (110), and (111) surfaces ofCoSi2

Ab-InitioMD Studies of the Structure of C(111): nH Surfaces

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

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

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

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

Activity and Reactivity of Fe2+ Cations in the Zeolite. Ab Initio Free-Energy MD Calculation of the N2O Dissociation over Iron-Exchanged Ferrierite

Adsorption and vibrational spectroscopy of CO on mordenite: Ab initio density-functional study

Adsorption of NO in Fe2+-Exchanged Ferrierite. A Density Functional Theory Study

Adsorption of NO on Pd-Exchanged Mordenite: Ab Initio DFT Modeling

Adsorption of Thiophene on the Catalytically Active Surface of MoS2: An Ab Initio Local-Density-Functional Study

Adsorption of ammonia on the gold (111) surface

Adsorption of thiophene on RuS2: An ab initio density-functional study

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

An ab initio based structure model of i(Al–Pd–Mn)

Application of Hybrid Functionals to the Modeling of NO Adsorption on Cu−SAPO-34 and Co−SAPO-34: A Periodic DFT Study

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

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

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

Atomic networks and clustering in liquid Te and K–Te alloys

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

CO adsorption on metal surfaces: A hybrid functional study with plane-wave basis set

Coherent epitaxy and magnetism of face-centred-cubic Fe films on Cu(100)

Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations

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

Defect sites at the (001) surface of mordenite: Anab initiostudy

Dehydrogenation of propane over ZnMOR. Static and dynamic reaction energy diagram

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

Density of constitutional and thermal point defects inL12Al3Sc

Density-functional study of the cycloaddition of acrylonitrile on the Si(100) surface

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

Dissociative adsorption of H2 on the Pd(111) surface

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

Effect of the Al Siting on the Structure of Co(II) and Cu(II) Cationic Sites in Ferrierite. A Periodic DFT Molecular Dynamics and FTIR Study

Electronic correlation effects in transition-metal sulfides

Energetics of hydrogen chemisorbed on Cu(110): A first principles calculations study

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

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]

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

First-principles calculations to describe zirconia pseudopolymorphs

First-principles investigation of phase stability inLixCoO2

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

Fully unconstrained noncollinear magnetism within the projector augmented-wave method

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

H-induced reconstructions on Pd(110)

HYDROGEN ADSORPTION ON THE (100) SURFACES OF RHODIUM, PALLADIUM AND SILVER

High Pressure Polymorphism in Silica

Hybridized nearly-free-electron tight-binding-bond approach to interatomic forces in disordered transition-metal alloys. I. Theory

Hybridized nearly-free-electron tight-binding-bond approach to interatomic forces in disordered transition-metal alloys. II. Modeling of metallic glasses

Hydrogen Adsorption in Potassium-Intercalated Graphite of Second Stage: An ab Initio Molecular Dynamics Study

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

Improved Density Dependent Correction for the Description of London Dispersion Forces

Irradiation and interface induced formation of a nonequilibrium Ag3Co phase predicted by ab initio calculation

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

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

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

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

Multiple Adsorption of NO on Fe2+Cations in the α- and β-Positions of Ferrierite: An Experimental and Density Functional Study

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

Negative thermal expansion ofScF3: Insights from density-functional molecular dynamics in the isothermal-isobaric ensemble