Hafner J - Search Results

1

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

Grybos R, Benco L, Bucko T, Hafner J. Grybos R, et al. Among authors: hafner j. J Chem Phys. 2009 Mar 14;130(10):104503. doi: 10.1063/1.3079542. J Chem Phys. 2009. PMID: 19292537

2

Interaction of NO molecules with Pd clusters: ab initio density-functional study.

Grybos R, Benco L, Bucko T, Hafner J. Grybos R, et al. Among authors: hafner j. J Comput Chem. 2009 Sep;30(12):1910-22. doi: 10.1002/jcc.21174. J Comput Chem. 2009. PMID: 19123202

3

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

Bucko T, Benco L, Dubay O, Dellago C, Hafner J. Bucko T, et al. Among authors: hafner j. J Chem Phys. 2009 Dec 7;131(21):214508. doi: 10.1063/1.3265715. J Chem Phys. 2009. PMID: 19968352

4

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.

Göltl F, Grüneis A, Bučko T, Hafner J. Göltl F, et al. Among authors: hafner j. J Chem Phys. 2012 Sep 21;137(11):114111. doi: 10.1063/1.4750979. J Chem Phys. 2012. PMID: 22998253

5

Adsorption and vibrational spectroscopy of ammonia at mordenite: ab initio study.

Bucko T, Hafner J, Benco L. Bucko T, et al. Among authors: hafner j. J Chem Phys. 2004 Jun 1;120(21):10263-77. doi: 10.1063/1.1737302. J Chem Phys. 2004. PMID: 15268051

6

Geometry optimization of periodic systems using internal coordinates.

Bucko T, Hafner J, Angyán JG. Bucko T, et al. Among authors: hafner j. J Chem Phys. 2005 Mar 22;122(12):124508. doi: 10.1063/1.1864932. J Chem Phys. 2005. PMID: 15836398

7

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

Georgieva I, Benco L, Tunega D, Trendafilova N, Hafner J, Lischka H. Georgieva I, et al. Among authors: hafner j. J Chem Phys. 2009 Aug 7;131(5):054101. doi: 10.1063/1.3182850. J Chem Phys. 2009. PMID: 19673545

8

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

Karhánek D, Bučko T, Hafner J. Karhánek D, et al. Among authors: hafner j. J Phys Condens Matter. 2010 Jul 7;22(26):265005. doi: 10.1088/0953-8984/22/26/265005. Epub 2010 Jun 11. J Phys Condens Matter. 2010. PMID: 21386471

9

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

Karhánek D, Bučko T, Hafner J. Karhánek D, et al. Among authors: hafner j. J Phys Condens Matter. 2010 Jul 7;22(26):265006. doi: 10.1088/0953-8984/22/26/265006. Epub 2010 Jun 11. J Phys Condens Matter. 2010. PMID: 21386472

10

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

Bučko T, Lebègue S, Ángyán JG, Hafner J. Bučko T, et al. Among authors: hafner j. J Chem Phys. 2014 Jul 21;141(3):034114. doi: 10.1063/1.4890003. J Chem Phys. 2014. PMID: 25053308

Recently we have demonstrated that the applicability of the Tkatchenko-Scheffler (TS) method for calculating dispersion corrections to density-functional theory can be extended to ionic systems if the Hirshfeld method for estimating effective volumes and charges of atoms in molec …

Recently we have demonstrated that the applicability of the Tkatchenko-Scheffler (TS) method for calculating dispersion corrections to densi …

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