J. Hafner

Physics and Astronomy · Physical Sciences

33h-index6.2kcitations84works0.02yr avg
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Research Topics

Advanced Chemical Physics Studies(35), High-pressure geophysics and materials(11), Quasicrystal Structures and Properties(11), Catalytic Processes in Materials Science(9), Diamond and Carbon-based Materials Research(7)

Publications84 total

The evolution of structural and electronic properties during the glass transition process of Al-Ni-Nd alloy
2016
Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids
Physical Review B·2013· 367 cited
Catalytic Properties of Five-Fold Surfaces of Quasicrystal Approximants
2013
ChemInform Abstract: Entropy Effects in Hydrocarbon Conversion Reactions: Free‐Energy Integrations and Transition‐Path Sampling
ChemInform·2011
Catalytic properties of Al<sub>13</sub>Co<sub>4</sub> studied by <i>ab initio</i> methods
The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics·2010· 12 citedOpen Access
Selected contributions from the 3rd Theory Meets Industry International Workshop, TMI2009 (Nagoya, Japan, 11–13 November 2009)
Journal of Physics Condensed Matter·2010Open Access
Quasiperiodic Pb monolayer on the fivefold<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>i</mml:mi><mml:mtext>-Al-Pd-Mn</mml:mtext></mml:mrow></mml:math>surface: Structure and electronic properties
Physical Review B·2010· 19 citedOpen Access
First-principles Calculations of Ideal Tensile and Shear Strengths for Gum-Metal Approximants
Bulletin of the American Physical Society·2010
Insulating states of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>LiBeH</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>under extreme compression
Physical Review B·2009· 10 cited
Quasiperiodic free electron metal layers
arXiv (Cornell University)·2009Open Access
CO adsorption on metal surfaces: A hybrid functional study with plane-wave basis set
Physical Review B·2007· 155 citedOpen Access
Acid‐Based Catalysis in Zeolites Investigated by Density‐Functional Methods
ChemInform·2006
<i>Ab initio</i> based tight-binding molecular dynamics simulation of the sticking and scattering of O2∕Pt(111)
The Journal of Chemical Physics·2006· 33 cited
<i>Ab initio</i> density-functional study of the bridging addition of acrylonitrile on the Si(100) surface
The Journal of Chemical Physics·2005· 7 cited
Interface stabilization of Fe/Al(001) films by Ti interlayers—an ab-initio DFT study
Surface Science·2005· 14 cited
Geometry optimization of periodic systems using internal coordinates
The Journal of Chemical Physics·2005· 159 cited
Adsorption and Vibrational Spectroscopy of CO on Mordenite:  Ab initio Density-Functional Study
The Journal of Physical Chemistry B·2005· 33 cited
High-pressure characteristics of α-Fe<sub>2</sub>O<sub>3</sub>using DFT+<i>U</i>
Phase Transitions·2005· 26 cited
Ab initio Simulation of Lewis Sites in Mordenite and Comparative Study of the Strength of Active Sites via CO Adsorption.
ChemInform·2004
Density-functional study of the cycloaddition of acrylonitrile on the Si(100) surface
The Journal of Chemical Physics·2004· 11 cited
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Frequent Co-authors

Georg Kresse(20), A. Eichler(11), J. Furthmüller(8), M. Krajčı́(5), G. Kern(4), Tomáš Bučko(3), János G. Ángyán(2), F. Fréchard(2), Rutger A. van Santen(2), Ľ. Benco(2), H. Toulhoat(2), W. Dong(2), Florian Mittendorfer(2), Axel Groß(2), Michael J. Mehl(2), D. A. Papaconstantopoulos(2), P. Entel(2), D. Spišák(2), D. Hobbs(1), Sébastien Lebègue∥(1)