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Tensor decomposition in post-Hartree-Fock methods. II. CCD implementation.
J Chem Phys. 2013 Dec 14;139(22):224101. doi: 10.1063/1.4833565.
J Chem Phys. 2013.
PMID: 24329050
Tensor decomposition in post-Hartree-Fock methods. I. Two-electron integrals and MP2.
Benedikt U, Auer AA, Espig M, Hackbusch W.
Benedikt U, et al.
J Chem Phys. 2011 Feb 7;134(5):054118. doi: 10.1063/1.3514201.
J Chem Phys. 2011.
PMID: 21303103
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Modelling electrified interfaces in quantum chemistry: constant charge vs. constant potential.
Benedikt U, Schneider WB, Auer AA.
Benedikt U, et al.
Phys Chem Chem Phys. 2013 Feb 28;15(8):2712-24. doi: 10.1039/c2cp42675g.
Phys Chem Chem Phys. 2013.
PMID: 23329171
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Optimization of augmentation functions for correlated calculations of spin-spin coupling constants and related properties.
Benedikt U, Auer AA, Jensen F.
Benedikt U, et al.
J Chem Phys. 2008 Aug 14;129(6):064111. doi: 10.1063/1.2962973.
J Chem Phys. 2008.
PMID: 18715055
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Hydrogen peroxide electrochemistry on platinum: towards understanding the oxygen reduction reaction mechanism.
Katsounaros I, Schneider WB, Meier JC, Benedikt U, Biedermann PU, Auer AA, Mayrhofer KJ.
Katsounaros I, et al. Among authors: benedikt u.
Phys Chem Chem Phys. 2012 May 28;14(20):7384-91. doi: 10.1039/c2cp40616k. Epub 2012 Apr 19.
Phys Chem Chem Phys. 2012.
PMID: 22517633
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The impact of spectator species on the interaction of H2O2 with platinum--implications for the oxygen reduction reaction pathways.
Katsounaros I, Schneider WB, Meier JC, Benedikt U, Biedermann PU, Cuesta A, Auer AA, Mayrhofer KJ.
Katsounaros I, et al. Among authors: benedikt u.
Phys Chem Chem Phys. 2013 Jun 7;15(21):8058-68. doi: 10.1039/c3cp50649e. Epub 2013 Mar 20.
Phys Chem Chem Phys. 2013.
PMID: 23515463
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Interaction of platinum nanoparticles with graphitic carbon structures: a computational study.
Schneider WB, Benedikt U, Auer AA.
Schneider WB, et al. Among authors: benedikt u.
Chemphyschem. 2013 Sep 16;14(13):2984-9. doi: 10.1002/cphc.201300375. Epub 2013 Jul 10.
Chemphyschem. 2013.
PMID: 23843189
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Beyond Cassie's law: a theoretical and experimental study of mixed alkyl monolayers.
Polster D, Graaf H, Baumgärtel T, von Borczyskowski C, Benedikt U, Auer AA.
Polster D, et al. Among authors: benedikt u.
Langmuir. 2010 Jun 1;26(11):8301-8. doi: 10.1021/la9046935.
Langmuir. 2010.
PMID: 20420416
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