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J. Hafner · SciRah

Researcher profile · Semantic Scholar

J. Hafner

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J. Hafner — researcher profile on SciRah

h-index: 42
Works: 155
Citations: 9,956

Most-cited papers

Electronic correlation effects in transition-metal sulfides
A. Rohrbach, J. Hafner, G. Kresse
2003367 citations Open access
Semantic Scholar
Ab initio study of the (0001) surfaces of hematite and chromia: Influence of strong electronic correlations
A. Rohrbach, J. Hafner, G. Kresse
2004356 citations
Semantic Scholar
Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids
Tomáš Bučko, S. Lebègue, J. Hafner, J. Ángyán
2013314 citations
Semantic Scholar
Understanding the complex metallic element Mn. I. Crystalline and noncollinear magnetic structure of α-Mn
D. Hobbs, J. Hafner, D. Spišák
2003208 citations
Semantic Scholar
Molecular adsorption on the surface of strongly correlated transition-metal oxides: A case study for CO/NiO(100)
A. Rohrbach, J. Hafner, G. Kresse
2004193 citations
Semantic Scholar
Theoretical study of oxygen adsorption at the Fe(1 1 0) and (1 0 0) surfaces
P. Błoński, A. Kiejna, J. Hafner
2005142 citations
Semantic Scholar
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
S. Sklenak, Prokopis C. Andrikopoulos, B. Boekfa, B. Jansang +6 more
2010130 citations
Semantic Scholar
Understanding the complex metallic element Mn. II. Geometric frustration in β-Mn, phase stability, and phase transitions
J. Hafner, D. Hobbs
2003118 citations
Semantic Scholar
A Periodic DFT Study of Isobutene Chemisorption in Proton-Exchanged Zeolites: Dependence of Reactivity on the Zeolite Framework Structure
X. Rozanska, R. V. van Santen, T. Demuth, François Hutschka +1 more
2003114 citations
Semantic Scholar
Structural and magnetic isomers of small Pd and Rh clusters: an ab initio density functional study
T. Futschek, M. Marsman, J. Hafner
2005108 citations Open access
Semantic Scholar
Interatomic bonding, elastic properties, and ideal strength of transition metal aluminides: A case study for Al 3 ( V , Ti )
M. Jahnátek, M. Krajčí, J. Hafner
200570 citations
Semantic Scholar
Unified picture of the molecular adsorption process: O2/Pt(1 1 1)
A. Gross, A. Eichler, J. Hafner, M. Mehl +1 more
200369 citations
Semantic Scholar
Molecular adsorption of NO on NiO(100): DFT and DFT + U calculations
A. Rohrbach, J. Hafner
200561 citations
Semantic Scholar
A Periodic Structure Density Functional Theory Study of Propylene Chemisorption in Acidic Chabazite: Effect of Zeolite Structure Relaxation
X. Rozanska, T. Demuth, F. Hutschka, J. Hafner +1 more
200259 citations
Semantic Scholar
Ab initio investigation of the magnetism of tetragonal Mn: Bulk, surface, ultrathin films, and multilayers
J. Hafner, D. Spišák
200554 citations
Semantic Scholar
Ab Initio Simulation of Lewis Sites in Mordenite and Comparative Study of the Strength of Active Sites via CO Adsorption
L. Benco, Tomáš Bučko, J. Hafner, H. Toulhoat
200451 citations
Semantic Scholar
Intermetallic Compound AlPd As a Selective Hydrogenation Catalyst: A DFT Study
M. Krajčí, J. Hafner
201250 citations
Semantic Scholar
Selective semi-hydrogenation of acetylene: Atomistic scenario for reactions on the polar threefold surfaces of GaPd
M. Krajčí, J. Hafner
201447 citations
Semantic Scholar
Structural, electronic and magnetic properties of the surfaces of tetragonal and cubic HfO2
J. Beltran, M. Muñoz, J. Hafner
200847 citations Open access
Semantic Scholar
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
S. Sklenak, Prokopis C. Andrikopoulos, Sarah R. Whittleton, H. Jirglová +5 more
201346 citations
Semantic Scholar
Dehydrogenation of propane over ZnMOR. Static and dynamic reaction energy diagram
L. Benco, Tomáš Bučko, J. Hafner
201146 citations
Semantic Scholar
Catalytic isomerization of 2-pentene in H-ZSM-22—A DFT investigation
T. Demuth, X. Rozanska, L. Benco, J. Hafner +2 more
200346 citations
Semantic Scholar
Ab initio density functional investigation of the (001) surface of mordenite
Tomáš Bučko, L. Benco, T. Demuth, J. Hafner
200246 citations
Semantic Scholar
Understanding the selectivity of methanol steam reforming on the (1 1 1) surfaces of NiZn, PdZn and PtZn: Insights from DFT
M. Krajčí, A. Tsai, J. Hafner
201545 citations
Semantic Scholar
The (2 1 0) surface of intermetallic B20 compound GaPd as a selective hydrogenation catalyst: A DFT study
M. Krajčí, J. Hafner
201244 citations
Semantic Scholar
Multiple Adsorption of NO on Fe2+ Cations in the α- and β-Positions of Ferrierite: An Experimental and Density Functional Study
L. Benco, Tomáš Bučko, R. Grybos, J. Hafner +4 more
200742 citations
Semantic Scholar
Surface vacancies at the fivefold icosahedral Al-Pd-Mn quasicrystal surface: A comparison of ab initio calculated and experimental STM images
M. Krajčí, J. Hafner, J. Ledieu, R. McGrath
200642 citations
Semantic Scholar
Active Sites for the Vapor Phase Beckmann Rearrangement over Mordenite: An ab Initio Study
Tomáš Bučko, J. Hafner, L. Benco
200441 citations
Semantic Scholar
Adsorption of NO in Fe2+-exchanged ferrierite. A density functional theory study
L. Benco, Tomáš Bučko, R. Grybos, J. Hafner +3 more
200737 citations
Semantic Scholar
Diffusion of Fe atoms on W surfaces andFe∕Wfilms and along surface steps
D. Spišák, J. Hafner
200437 citations
Semantic Scholar
Nucleation of Pb starfish clusters on the five-fold Al-Pd-Mn quasicrystal surface
J. Ledieu, M. Krajčí, J. Hafner, L. Leung +5 more
200933 citations Open access
Semantic Scholar
Ab initio study of the surface of a decagonal Al-Co-Ni quasicrystal
Marian Krajčí, J. Hafner, M. Mihalkovič
200632 citations
Semantic Scholar
Initial steps in the desulfurization of thiophene/Ni(100)—A DFT study
F. Mittendorfer, J. Hafner
200332 citations
Semantic Scholar
Combined STM, LEED and DFT study of Ag(100) exposed to oxygen near atmospheric pressures
I. Costina, M. Schmid, H. Schiechl, M. Gajdoš +5 more
200630 citations
Semantic Scholar
Ab initio based tight-binding molecular dynamics simulation of the sticking and scattering of O2Pt(111).
A. Gross, A. Eichler, J. Hafner, M. Mehl +1 more
2006Journal of Chemical Physics29 citations
Semantic Scholar
First-principles study of lattice dynamics and diffusion in DO 3 -type Fe 3 Si
S. Dennler, J. Hafner
200628 citations
Semantic Scholar
Ab initio study of quasiperiodic monolayers on a fivefold i-AIPdMn surface
M. Krajčí, J. Hafner
200527 citations
Semantic Scholar
A periodic density functional theory study of thiophenic derivative cracking catalyzed by mordenite
X. Rozanska, R. V. van Santen, F. Hutschka, J. Hafner
200326 citations
Semantic Scholar
CO adsorption on the CO-precovered Pt(111) surface characterized by density-functional theory
J. Steckel, A. Eichler, J. Hafner
200325 citations
Semantic Scholar
Defect sites at the (001) surface of mordenite: An ab initio study
Tomáš Bučko, L. Benco, J. Hafner
200321 citations
Semantic Scholar
Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations.
Chaohao Hu, A. R. Oganov, Y.-M. Wang, Hua Zhou +2 more
2008Journal of Chemical Physics20 citations
Semantic Scholar
Topologically induced semiconductivity in icosahedral Al-Pd-Re and its approximants
M. Krajčí, J. Hafner
200720 citations
Semantic Scholar
Magnetism of Fe-Co nanostructures on flat and stepped W(110) surfaces: Effects of dimensionality and substrate
D. Spišák, J. Hafner
200420 citations
Semantic Scholar
Structure and chemical reactivity of the polar three-fold surfaces of GaPd: a density-functional study.
M. Krajčí, J. Hafner
2013Journal of Chemical Physics19 citations
Semantic Scholar
Structure and stability of the low-index surfaces of Fe 3 Si : Ab initio density functional investigations
J. Hafner, D. Spišák
200719 citations
Semantic Scholar
Surfaces of intermetallic compounds: An ab initio DFT study for B20-type AlPd
M. Krajčí, J. Hafner
201318 citations
Semantic Scholar
Surface structures of complex intermetallic compounds: An abinitio DFT study for the (100) surface of o-Al 13 Co 4
M. Krajčí, J. Hafner
201118 citations
Semantic Scholar
Structure of the (010) surface of the orthorhombic complex metallic alloy T-Al-3(Mn,Pd)
T. Deniozou, R. Addou, A. K. Shukla, M. Heggen +8 more
201018 citations Open access
Semantic Scholar
First-principles study of ultrathin magnetic Mn films on W surfaces.
S. Dennler, J. Hafner
200518 citations
Semantic Scholar
Reconstruction and de-reconstruction of the Ir(100) surface and ultrathin Fe/Ir(100) films
D. Spišák, J. Hafner
200318 citations
Semantic Scholar

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