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Computer Chemistry Center

Publications

 
2014
79 P. Rodziewicz, B. Meyer Phys. Chem. Chem. Phys. 16 (2014) 940-954; Interplay between molecule-molecule and molecule-substrate interactions: first-principles study of fluoroform aggregates on a hexagonal ice (0001) surface
78 B. Butz, C. Dolle, F. Niekiel, K. Weber, D. Waldmann, H.B. Weber, B. Meyer, E. Spiecker Nature 505 (2014) 533-537; Dislocations in bilayer graphene
2013
77 T. Milek, B. Meyer, D. Zahn J. Chem. Phys. 139 (2013) 144506; A first-principles based force-field for Li⁺ and OH⁻ in ethanolic solution
76 J. Kiss, J. Frenzel, B. Meyer, D. Marx J. Chem. Phys. 139 (2013) 044705; Methanol synthesis on ZnO(000-1). II. Structure, energetics, and vibrational signature of reaction intermediates
75 T. Bauer, T. Schmaltz, T. Lenz, M. Halik, B. Meyer, T. Clark ACS Applied Materials & Interfaces 5 (2013) 6073-6080; Phosphonate- and Carboxylate-Based Self-Assembled Monolayers for Organic Devices: A Theoretical Study of Surface Binding on Aluminum Oxide with Experimental Support
74 J. Goclon, B. Meyer Phys. Chem. Chem. Phys. 15 (2013) 8373; The interaction of H2S with the ZnO (10-10) surface
73 J. Frenzel, J. Kiss, N.N. Nair, B. Meyer, D. Marx Phys. Status Solidi B 250 (2013) 1174-1190; Methanol synthesis on ZnO from molecular dynamics
72 L. Martínez-Suárez, J. Frenzel, D. Marx, B. Meyer Phys. Rev. Lett. 110 (2013) 086108; Tuning the Reactivity of a Cu/ZnO Nanocatalyst via Gas Phase Pressure
2012
71 C. Illg, B. Meyer, M. Fähnle Phys. Rev. B 86 (2012) 174309; Frequencies and polarization vectors of phonons: Results from force constants which are fitted to experimental data or calculated ab initio or calculated ab initio
70 M. Klaumünzer, M. Mačković, P. Ferstl, M. Voigt, E. Spiecker, B. Meyer, W. Peukert J. Phys. Chem. C 116 (2012) 14529; Phase Transition Behavior and Oriented Aggregation During Precipitation of In(OH)3 and InOOH Nanocrystals
2011
69 E.R. Margine, A.N. Kolmogorov, M. Reese, M. Mrovec, C. Elsässer, B. Meyer, R. Drautz, D.G. Pettifor Phys. Rev. B 84 (2011) 155120; Development of orthogonal tight-binding models for Ti-C and Ti-N systems
68 A. Urban, M. Reese, M. Mrovec, C. Elsässer, B. Meyer Phys. Rev. B 84 (2011) 155119; Parametrization of tight-binding models from density functional theory calculations
67 P. Rodziewicz, K.S. Rutkowski, B. Meyer Phys. Chem. Chem. Phys. 13 (2011) 14101; First-principles study of fluoroform adsorption on a hexagonal ice(0001) surface: weak hydrogen bonds—strongstructural effects
66 C. Ebensperger, B. Meyer Phys. Status Solidi B 248 (2011) 2229–2241; First-principles study of the reconstruction and hydroxylation of the polar NiO(111) surface
65 J. Kiss, D. Langenberg, D. Silber, F. Traeger, L. Jin, H. Qiu, Y. Wang, B. Meyer, Ch. Wöll J. Phys. Chem. A 115 (2011) 7180; Combined Theoretical and Experimental Study on the Adsorption of Methanol on the ZnO(10-10) Surface
64 J. Kiss, J. Frenzel, N.N. Nair, B. Meyer, D. Marx J. Chem. Phys. 134 (2011) 064710; Methanol synthesis on ZnO(000-1). III. Free energy landscapes, reaction pathways, and mechanistic insights
2010
63 P.M. Kowalski, M.F. Camellone, N.N. Nair, B. Meyer, D. Marx Phys. Rev. Lett. 105 (2010) 146405; Charge Localization Dynamics induced by Oxygen Vacancies on the Titania TiO2(110) Surface
62 R. Martínez-Casado, S. Miret-Artés, B. Meyer, F. Traeger, Ch. Wöll J. Phys.: Condens. Matter 22 (2010) 304011; He atom scattering from ZnO surfaces: calculation of diffraction peak intensities using the close-coupling approach
2009
61 Y. Umeno, J.-M. Albina, B. Meyer, C. Elsässer Phys. Rev. B 80 (2009) 205122; Ab initio calculation of ferroelectric instability in PbTiO3 capacitors with symmetric and asymmetric electrode layers
60 M. Mrovec, J.-M. Albina, B. Meyer, C. Elsässer Phys. Rev. B 79 (2009) 245121; Schottky barriers at transition-metal/SrTiO3(001) interfaces
59 J. Kiss, A. Witt, B. Meyer, D. Marx J. Chem. Phys. 130 (2009) 184706; Methanol synthesis on ZnO(000-1). I. Hydrogen coverage, charge state of oxygen vacancies, and chemical reactivity
58 M. Kunat, F. Traeger, D. Silber, H. Qiu, Y. Wang, A.C. van Veen, Ch. Wöll, P.M. Kowalski, B. Meyer, C. Hättig, D. Marx J. Chem. Phys. 130 (2009) 144703; Formation of weakly bound, ordered adlayers of CO on rutile TiO2(110): A combined experimental and theoretical study
57 P.M. Kowalski, B. Meyer, D. Marx Phys. Rev. B 79 (2009) 115410; Composition, structure, and stability of the rutile TiO2(110) surface: oxygen depletion, hydroxylation, hydrogen migration and water adsorption
2008
56 H. Qiu, B. Meyer, Y. Wang, Ch. Wöll Phys. Rev. Lett. 101 (2008) 236401; Ionization energies of shallow donor states in ZnO created by reversible formation and depletion of H interstitials
55 Y. Umeno, C. Elsässer, B. Meyer, P. Gumbsch, J. Weissmüller Europhys. Lett. 84 (2008) 13002; Reversible relaxation at charged metal surfaces: An ab initio study
54 K. Kotsis, D. Stodt, V. Staemmler, R. Kovacik, B. Meyer, F. Traeger, D. Langenberg, Th. Strunskus, M. Kunat, Ch. Wöll Z. Phys. Chem. 222 (2008) 891; CO2 Adlayers on the Mixed Terminated ZnO(10-10) Surface Studied by He Atom Scattering, Photoelectron Spectroscopy and Ab Initio Electronic Structure Calculations;
2007
53 Y. Wang, X. Xia, A. Urban, H. Qiu, J. Strunk, B. Meyer, Ch. Wöll, M. Muhler Angew. Chem. Int. Ed. 46 (2007) 7315; Tuning the Reactivity of Oxide Surfaces by Charge–Accepting Adsorbates; German edition: Angew. Chem. 119, 7456 (2007)
52 J.M. Albina, M. Mrovec, B. Meyer, C. Elsässer Phys. Rev. B 76 (2007) 165103; Band Offsets and Schottky Barriers at Interfaces in Perovskite Heterostructures
51 R. Martínez-Casado, B. Meyer, S. Miret-Artés, F. Traeger, Ch. Wöll J. Phys.: Condens. Matter 19 (2007) 305006; Calculation of He diffraction intensities from the MgO(100) surface
50 Y. Wang, R. Kovacik, B. Meyer, K. Kotsis, D. Stodt, V. Staemmler, H. Qui, F. Traeger, D. Langenberg, M. Muhler, Ch. Wöll Angew. Chem. Int. Ed. 46 (2007) 5624; CO2 Activation by ZnO via Formation of an Unusual Tridentate Surface Carbonate; German edition: Angew. Chem. 119, 5722 (2007)
49 R. Kovacik, B. Meyer, and D. Marx Angew. Chem. Int. Ed. 46 (2007) 4894; F–Centers versus Dimer Vacancies on ZnO Surfaces: Characterization by STM and STS Calculations; German edition: Angew. Chem. 119, 4980 (2007)
48 Y. Umeno, C. Elsässer, B. Meyer, P. Gumbsch, M. Nothacker, J. Weissmüller, and F. Evers Europhys. Lett. 78 (2007) 13001; Ab initio study of surface stress response to charging
47 K. Katsiev, M. Batzill, U. Diebold, A. Urban, and B. Meyer Phys. Rev. Lett. 98 (2007) 186102; Growth of One-dimensional Pd Nanowires on the Terraces of a Reduced SnO2(101) Surface
2006
46 Y. Umeno, B. Meyer, C. Elsässer, and P. Gumbsch Phys. Rev. B 74 (2006) 060101(R); Ab initio study of the critical thickness for ferroelectricity in ultrathin Pt/PbTiO3/Pt films
45 B. Meyer, H. Rabaa, and D. Marx Phys. Chem. Chem. Phys. 8 (2006) 1513; Water adsorption on ZnO(10-10): From single molecules to partially dissociated monolayers
44 M. Kunat, B. Meyer, F. Traeger and Ch. Wöll Phys. Chem. Chem. Phys. 8 (2006) 1499; Structure and dynamics of CO overlayers on a hydroxylated metal oxide: The polar ZnO(000-1) surface
2005
43 Y. Wang, B. Meyer, X. Yin, M. Kunat, D. Langenberg, F. Traeger, A. Birkner, and Ch. Wöll Phys. Rev. Lett. 95 (2005) 266104; Hydrogen Induced Metallicity on the ZnO(10_10) Surface
42 O. Dulub, B. Meyer, and U. Diebold Phys. Rev. Lett. 95 (2005) 136101; Observation of the Dynamical Change in a Water Monolayer Adsorbed on a ZnO Surface
41 M. Kurtz, J. Strunk, O. Hinrichsen, M. Muhler, K. Fink, B. Meyer, and Ch. Wöll Angew. Chem. Int. Ed. 44 (2005) 2790; Active Sites on Oxide Surfaces: Zinc Oxide Catalyzed Methanol Synthesis from CO and H2; German edition: Angew. Chem. 117, 2850 (2005)
2004
40 B. Meyer, D. Marx, O. Dulub, U. Diebold, M. Kunat, D. Langenberg, and Ch. Wöll Angew. Chem. Int. Ed. 43 (2004) 6641; Partial Dissociation of Water Leads to Stable Superstructures on the Surface of Zinc Oxide; German edition: Angew. Chem. 116, 6809 (2004)
39 F. Lechermann, M. Fähnle, B. Meyer, and C. Elsässer Phys. Rev. B 69 (2004) 165116; Electronic correlations, magnetism and structure of Fe-Al systems: A LDA+U study
38 B. Meyer and D. Marx Phys. Rev. B 69 (2004) 235420; Density-functional study of Cu atoms, monolayers, and coadsorbates on polar ZnO surfaces
37 B. Meyer Phys. Rev. B 69 (2004) 045416; First-principles study of the polar O-terminated ZnO surface in thermodynamic equilibrium with oxygen and hydrogen
2003
36 B. Meyer and D. Marx J. Phys.: Condensed Matter 15 (2003) L89; First-priniciples study of CO adsorption on ZnO surfaces
35 V. Staemmler, K. Fink, B. Meyer, D. Marx, M. Kunat, S. Gil Girol, U. Burghaus, and Ch. Wöll Phys. Rev. Lett. 90 (2003) 106102; Stabilization of polar ZnO-surfaces: Validating microscopic models by using CO as a probe molecule
34 B. Meyer and D. Marx Phys. Rev. B 67 (2003) 035403; Density-functional study of the structure and stability of ZnO surfaces
2002
33 F. Lechermann, F. Welsch, C. Elsässer, C. Ederer, M. Fähnle, J.M. Sanchez, and B. Meyer Phys. Rev. B 65 (2002) 132104; Density-functional study of Fe3Al: LSDA versus GGA
32 B. Meyer and D. Vanderbilt Phys. Rev. B 65 (2002) 104111; Ab initio study of ferroelectric domain walls in PbTiO3
31 B. Meyer and M. Fähnle phys. stat. sol. (b) 229 (2002) 1139; Master equations for the concentration of atomic defects in B2 compounds
30 G. Bester, B. Meyer, M. Fähnle, and C.L. Lu Mat. Sci. and Eng. A 323 (2002) 487; Dominant thermal defects in B2-FeAl
2001
29
28 R. Drautz, B. Meyer, and M. Fähnle Defect and Diffusion Forum 194-199 (2001) 417; The six-jump diffusion cycles in B2-compounds
27 M. Fähnle, B. Meyer, G. Bester, J. Majer, and N. Börnsen Defect and Diffusion Forum 194-199 (2001) 279; Atomic defects and electronic structure of B2-FeAl, CoAl and NiAl
26 B. Meyer, G. Bester, and M. Fähnle Scripta Materialia 44 (2001) 2485; Structural vacancies in B2-CoAl and NiAl
25 B. Meyer and D. Vanderbilt Phys. Rev. B 63 (2001) 205426; Ab initio study of BaTiO3 and PbTiO3 surfaces in external electric fields
2000
24 N. Börnsen, B. Meyer, G. Bester, and M. Fähnle J. Alloys and Compounds 308 (2000) 1; Analysis of the electronic structure of intermetallic compounds, and application to structural defects in B2 phases
23 Na Sai, B. Meyer, and D. Vanderbilt Phys. Rev. Lett. 84 (2000) 5636; Compositional Inversion Symmetry Breaking in Ferroelectric Perovskites
22 T. Ochs, O. Beck, C. Elsässer, and B. Meyer Phil. Mag. A 80 (2000) 351; Symmetrical tilt grain boundaries in body-centered cubic transition metals — An ab-initio local-density-functional study
1999
21 G. Bester, B. Meyer, and M. Fähnle Phys. Rev. B 60 (1999) 14492; Atomic defects in the ordered compound B2-CoAl: A combination of ab initio electron theory and statistical mechanics
20 M. Fähnle, B. Meyer, G. Bester, and M. Kogachi Intermetallics 7 (1999) 1307; Comment on: “Point defect behavior in high temperature region in the B2-type intermetallic compound FeAl” by M. Kogachi, T. Haraguchi and S.M. Kim and reply.
19 S. Köstlmeier, C. Elsässer, and B. Meyer Ultramicroscopy 80 (1999) 145-151; Ab initio analysis of electron energy loss spectra for complex oxides
18 N. Börnsen, B. Meyer, O. Grotheer, and M. Fähnle J. Phys.: Condensed Matter 11 (1999) L287; Ecov – a new tool for the analysis of electronic structure data in a chemical language
17 B. Meyer, J. Padilla, and D. Vanderbilt Faraday Discussion 114 (1999) 395; Theory of PbTiO3, BaTiO3, and SrTiO3 surfaces
16 M. Fähnle, J. Mayer, and B. Meyer Intermetallics 7 (1999) 315; Theory of atomic defects and diffusion in ordered compounds, and application to B2-FeAl
15 B. Meyer and M. Fähnle Phys. Rev. B 59 (1999) 6072; Atomic defects in the ordered compound B2-NiAl: A combination of ab initio electron theory and statistical mechanics; Erratum Phys. Rev. B 60 (1999) 717
14 G. Bester, B. Meyer, and M. Fähnle Phys. Rev. B 59 (1999) 3274; Ab initio calculation of the activation energy for Ni self-diffusion in D03-Ni3Sb
1998
13 B. Meyer, V. Schott, and M. Fähnle Phys. Rev. B 58 (1998) R14673; The phonon spectrum of B2-FeAl: Ab-initio calculation and comparison with data from inelastic neutron scattering
12 G. Vogl, B. Sepiol, C. Czihak, R. Rüffer, R. Weinkamer, P. Fratzl, M. Fähnle, and B. Meyer Mat. Res. Soc. Symp. Proc. Vol. 527 (1998) 197; Microscopic diffusion mechanism of iron in FeAl revisited by new methods
11 M. Fähnle, B. Meyer, J. Mayer, J.S. Oehrens, and G. Bester Mat. Res. Soc. Symp. Proc. Vol. 527 (1998) 23; Diffusion in metals and intermetallic compounds: The impact of ab-initio calculations
10 M. Fähnle, G. Bester, and B. Meyer Scripta Materialia 39 (1998) 1071; On the meaning of effective formation entropies for atomic defects in ordered compounds
9 C. Elsässer, J. Zhu, S.G. Louie, B. Meyer, M. Fähnle, and C.T. Chan J. Phys.: Condens. Matter 10 (1998) 5113; Ab-initio study of Iron and Iron Hydride: II. Structural and magnetic properties of close- packed Fe and FeH
8 G. Bester, B. Meyer, and M. Fähnle Phys. Rev. B 57 (1998) R11019; Atomic defects in D03-Ni3Sb: An ab-initio study
7 C. Elsässer, O. Beck, T. Ochs, and B. Meyer Mat. Res. Soc. Symp. Proc. Vol. 492 (1998) 121; Ab-initio determination of the atomic structure of symmetrical tilt grain boundaries in bcc transition metals.
6 S. Köstlmeier, C. Elsässer, B. Meyer, and M.W. Finnis Mat. Res. Soc. Symp. Proc. Vol. 492 (1998) 97; Ab initio study of electronic and geometric structures of metal/ceramic heterophase boundaries
5 S. Köstlmeier, C. Elsässer, B. Meyer, and M.W. Finnis phys. stat. sol. (a) 166 (1998) 417; A density functional study of interactions at the metal-ceramic interfaces Al/MgAl2O4 and Ag/MgAl2O4
4 M. Fähnle and B. Meyer Scripta Materialia 38 (1998) 1131; On the interpretation of thermal expansion measurements in ordered compounds
1997
3 B. Meyer and M. Fähnle Phys. Rev. B 56 (1997) 13595; Ab initio calculation of the formation energy and the formation volume of monovacancies in Mo
2 J. Mayer, B. Meyer, J.S. Oehrens, G. Bester, N. Börnsen, and M. Fähnle Intermetallics 5 (1997) 597; Effective formation energies of atomic defects in D03-Fe3Al: An ab-initio study
1995
1 B. Meyer, K. Hummler, C. Elsässer, and M. Fähnle J. Phys.: Condensed Matter 7 (1995) 9201; Reconstruction of the true wavefunctions from the pseudowavefunctions in a crystal and calculation of electric field gradients