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Humboldt-Universität zu Berlin - Mathematisch-Naturwissen­schaft­liche Fakultät - Quantenchemie der Festkörper/ Katalyse

Publications

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2017

 

 

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2016

 

  • R. Ovcharenko, Y. Dedkov, E. Voloshina
    Adsorption of NO2 on WSe2: DFT and photoelectron spectroscopy studies
    icon pdfJ. Phys.: Condens. Matter 28 (2016) 364003+6
  • M. Pillar de Lara-Castells, R. Fernandez-Perea, Fani Madzharova, E. Voloshina
    Post-Hartree-Fock studies of the He/Mg(0001) interaction: Anti-corrugation, screening, and pairwise additivity
    icon pdfJ. Chem. Phys. 144 (2016) 244707
  • E. Voloshina
    Atomic force spectroscopy and density-functional study of graphene corrugation on Ru(0001)
     icon=Phys. Rev. B 93 (2016) 235418a
  • A. A. Tonkikh, E. N. Voloshina, P. Werner, H. Blumtritt, B. Senkovskiy, G. Güntherodt, S. S. P. Parkin, Y. Dedkov
    Structural and electronic properties of epitaxial multilayer h-BN on Ni(111) for spintronics applications
     icon=Sci. Rep. 6 (2016) 23439
  • J. Tesch, P. Leicht, F. Blumenschein, L. Gragnaniello, M. Fonin, L. E.Marsoner Steinkasserer, B. Paulus, E. Voloshina, Y. Dedkov
    Structural and electronic properties of graphene nanoflakes on Au(111) and Ag(111)
     icon=Sci. Rep. 6 (2016) 23439
  • E. Voloshina, N. Berdunov, Y. Dedkov
    Restoring a nearly free-standing character of graphene on Ru(0001) by oxygen intercalation
     icon=Sci. Rep. 6 (2016) 20285
  • J. Borycz, J. Paier, P. Verma, L.E. Darago, D.J. Xiao, D.G. Truhlar, J.R. Long, L. Gagliardi
    Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O
     icon=Inorg. Chem. 55 (2016) 4924-4934
  • J. Paier
    Hybrid Density Functionals Applied to Complex Solid Catalysts: Successes, Limitations, and Prospects
    icon pdfCatal. Lett. 146 (2016) 861-885
  • X.Li, J. Paier
    Adsorption of Water on the Fe3O4(111) Surface: Structures, Stabilities, and Vibrational Properties Studied by Density Functional Theory
    icon pdfJ. Phys. Chem. C 120 (2016) 1056-1065

 

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2015

 

 

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2014

 

 


2013

 

 

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2012

 

  • A. D. Boese, E. Codorniu-Hernández
    Cross-talk between amino acid residues and flavonoid derivatives: insights into their chemical recognition
    icon pdfPhys. Chem. Chem. Phys. 14 (2012) 15682-15692
  • F. A. Bischoff, R. J. Harrison, E. F. Valeev
    Computing many-body wave functions with guaranteed precision: The first-order Moller-Plesset wave function for the ground state of helium atom
    icon pdfJ. Chem. Phys. 137 (2012) 104103
  • B. Helmich, M.Sierka
    Similarity Recognition of Molecular Structures by Optimal Atomic Matching and Rotational Superposition
    icon pdfJ. Comput. Chem. 33 (2012) 134–140
  • S. T. Oyama, H. Zhao, H.-J. Freund, K. Asakura, R. Włodarczyk, M. Sierka
    Unprecedented selectivity to the direct desulfurization (DDS) pathway in a highly active FeNi bimetallic phosphide catalyst
    icon pdfJ. Catal. 285 (2012) 1–5

 

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2011

 

 

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2010

 

  • M. Sierka
    Synergy between theory and experiment in structure resolution of low-dimensional oxides
    icon pdfProg. Surf. Sci 85 (2010) 398-434
  • F. Dielmann, M. Sierka, A. V. Virovets, M. Scheer
    Access to Extended Polyphosphorus Frameworks
    icon pdfAngew. Chem. Int. Ed. 49 (2010) 6860-6864
  • M. Scheer, A. Schindler, J. Bai, B. P. Johnson, R. Merkle, R.Winter, A. V. Virovets, E. V. Peresypkina, V. A. Blatov, M. Sierka, H. Eckert
    Structures and Properties of Spherical 90-Vertex Fullerene-Like Nanoballs
    icon pdfChem. Eur. J. 16 (2010) 2092-2107
  • M. Stubenhofer, C. Kuntz, M. Bodensteiner, U. Zenneck, M. Sierka, M. Scheer
    The Complexed 1,3-Diphospha-2-Arsaallyl Radical and Its Cationic and Anionic Derivatives
    icon pdfChem. Eur. J. 16 (2010) 7488–7495
  • S. Welsch, M. Bodensteiner, M. Dušek, M. Sierka, M. Scheer
    A Novel Soluble InI Precursor for Pn Ligand Coordination Chemistry
    icon pdfChem. Eur. J. 16 (2010) 13041-13045

 

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2009

 

  • A. M. Burow, M. Sierka, F. Mohamed
    Resolution of identity approximation for the Coulomb term in molecular and periodic systems
    icon pdfJ. Chem. Phys. 131 (2009) 214101
  • L. J. Gregoriades, B. K. Wegley, M. Sierka, E. Brunner, C. Gröger, E. V. Peresypkina, A. V. Virovets, M. Zabel, M. Scheer
    One-Dimensional Polymers Based on Silver(I) Cations and Organometallic cyclo-P3 Ligand Complexes
    icon pdfChem. Asian J. 4 (2009) 1578–1587
  • M. Scheer, C. Kuntz, M. Stubenhofer, M. Linseis, R. F. Winter, M. Sierka
    The Complexed Triphosphaallyl Radical, Cation, and Anion Family
    icon pdfAngew. Chem. Int. Ed. 48 (2009) 2600-2604
  • M. Cavalleri, K. Hermann, A. Knop-Gericke, M. Hävecker, R. Herbert, C. Hess, A. Oestereich, J. Döbler, R. Schlögl
    Analysis of Silica-Supported Vanadia by X-ray Absorption Spectroscopy: Combined Theoretical and Experimental Studies
    icon pdfJ. Catal. 262 (2009) 215–223
  • B. Frank, R. Fortrie, C. Hess, R. Schlögl, R. Schomäcker
    Reoxidation dynamics of highly dispersed VOx species supported on gamma-alumina
    icon pdfAppl. Catal. A-Gen. 353 (2009) 288-295

 

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2008

 

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2007

 

  • J. L. F. Da Silva
    Stability of the Ce2O3 phases: A DFT+U investigation
    icon pdfPhys. Rev. B 76 (2007) 193108
  • J. L. F. Da Silva, C. Stampfl
    Nature of Xenon Adsorption on Graphite: On-top versus Hollow Site Preference
    icon pdfPhys. Rev. B 76 (2007) 085301
  • M. Scheer, L. J. Gregoriades, M. Zabel, M. Sierka, L. Zhang, H. Eckert
    Conformational Analysis of One-Dimensional Coordination Polymers Based on [Cp2Cr2(CO)4(μ,η2-P2)] by Solid-State Multinuclear NMR Spectroscopy and Density Functional Calculation
    icon pdfEur. J. Inorg. Chem. (2007) 2775-2782
  • S. Welsch, L. J. Gregoriades, M. Sierka, M. Zabel, A. V. Virovets, M. Scheer
    Unusual Coordination Behavior of Pn-Ligand Complexes with Tl+ *
    icon pdfAngew. Chem. Int. Ed. 46 (2007) 9323–9326

 

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2006

 

 

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2005

 

 

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2004

 

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2003

 

  • D. Dominguez-Ariza, C. Sousa, N. M. Harrison, M. V Ganduglia-Pirovano, F. Illas
    Effect of the surface model on the theoretical description of the chemisorption of atomic hydrogen on Cu(001)
    icon pdfSurf. Sci. 522 (2003) 185-197

 

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