Publications
| 2022 | |
| 124 | M. Ammon, M. Devarajulu, Y. Li, M. Gurrath, D. Lungerich, N. Jux, B. Meyer, S. Maier, Surf. Sci. 723 (2022) 122097, Adsorption and self-assembly of a mono-cyano Zn-tetraphenylporphyrin derivative on KBr(001) and MgO(001) 10.1016/j.susc.2022.122097 |
| 123 | S. Trishin, T. Müller, D. Rolf, C. Lotze, P. Rietsch, S. Eigler, B. Meyer, K.J. Franke, J. Phys. Chem. C 126 (2022) 7667–7673, Resolution of intramolecular dipoles and push-back effect of individual molecules on a metal surface 10.1021/acs.jpcc.2c00334 |
| 122 | S. Krauß, A. Seynstahl, S. Tremmel, B. Meyer, E. Bitzek, M. Göken, T. Yokosawa, B.A. Zubiri, E. Spiecker, B. Merle, Wear 500-501 (2022) 204339, Structural reorientation and compaction of porous MoS2 coatings during wear testing 10.1016/j.wear.2022.204339 |
| 121 | C. Dolle, P. Schweizer, D. Dasler, S. Gsänger, R. Maidl, G. Abellán, F. Hauke, B. Meyer, A. Hirsch, E. Spiecker, npj 2D Mater. Appl. 6 (2022) 29, Atomically resolved TEM imaging of covalently functionalised graphene 10.1038/s41699-022-00304-w |
| 120 | W. Meng, K. Zhang, A. Osvet, J. Zhang, W. Gruber, K. Roberich, B. Meyer, W. Heiss, T. Unruh, N. Li, C.J. Brabec, Joule 6 (2022) 458–475, Revealing the strain-associated physical mechanisms impacting the performance and stability of perovskite solar cells 10.1016/j.joule.2022.01.011 |
| 119 | S. Mandal, R. Kar, T. Klöffel, B. Meyer, N.N. Nair, J. Comput. Chem. 43 (2022) 588–597, Improving the scaling and performance of multiple time stepping-based molecular dynamics with hybrid density functionals 10.1002/jcc.26816 |
| 118 | A. Wolfram, Q. Tariq, C.C. Fernández, M. Muth, M. Gurrath, D. Wechsler, M. Franke, F.J. Williams, H.-P. Steinrück, B. Meyer, O. Lytken, Surf. Sci. 717 (2022) 121979, Adsorption energies of porphyrins on MgO(100): An experimental benchmark for dispersion-corrected density-functional theory 10.1016/j.susc.2021.121979 |
| 2021 | |
| 117 | S. Theil, M. Fleischmann, R. Gupta, F. Rost, F. Wullschläger, S. Sharma, B. Meyer, S. Shallcross, Phys. Rev. B 104 (2021) 125412, General relation between stacking order and Chern index: A topological map of minimally twisted bilayer graphene 10.1103/PhysRevB.104.125412 |
| 116 | P. Lorenz, F. Wullschläger, A. Rüter, B. Meyer, A. Hirsch, Chem. Eur. J. 27 (2021) 14501–14507, Tunable Photoswitching in Norbornadiene (NBD)/Quadricyclane (QC) — Fullerene Hybrids 10.1002/chem.202102109 |
| 115 | A. Seynstahl, S. Krauß, E. Bitzek, B. Meyer, B. Merle, S. Tremmel, Coatings 11 (2021) 455, Microstructure, Mechanical Properties and Tribological Behavior of Magnetron-Sputtered MoS2 Solid Lubricant Coatings Depositedunder Industrial Conditions 10.3390/coatings11040455 |
| 114 | M. Wagner, B. Meyer, M. Setvin, M. Schmid, U. Diebold, Nature 592 (2021) 722–725, Direct assessment of the acidity of individual surface hydroxyls 10.1038/s41586-021-03432-3 |
| 113 | T. Klöffel, G. Mathias, B. Meyer, Comput. Phys. Commun. 260 (2021) 107745, Integrating state of the art compute, communication, and autotuning strategies to multiply the performance of ab initio molecular dynamics on massively parallel multi-core supercomputers 10.1016/j.cpc.2020.107745 |
| 112 | T. Klöffel, M. Kozlowska, S. Popiel, B. Meyer, P. Rodziewicz, J. Hazard. Mater. 402 (2021) 123503, Adsorption of sulfur mustard on clean and water-saturated ZnO(101̅0): Structural diversity from first-principles calculations 10.1016/j.jhazmat.2020.12350310.1016/j.jhazmat.2020.123503 |
| 2020 | |
| 111 | R. Adhikari, G. Siglreithmaier, M. Gurrath, M. Meusel, J. Kuliga, M. Lepper, H. Hölzel, N. Jux, B. Meyer, H.-P. Steinrück, H. Marbach, Chem. Eur. J. 26 (2020) 13408–13418, Formation of Highly Ordered Molecular Porous 2D Networks from Cyano-Functionalized Porphyrins on Cu(111) 10.1002/chem.202001980 |
| 110 | B. Balakrishna, A. Menon, K. Cao, S. Gsänger, S.B. Beil, J. Villalva, O. Shyshov, O. Martin, A. Hirsch, B. Meyer, U. Kaiser, D.M. Guldi, M. von Delius, Angew. Chem. 132 (2020) 18933–18945, Angew. Chem. Int. Ed. 59 (2020) 18774–18785, Mechanische Verzahnung von einwandigen Kohlenstoffnanoröhren durch dynamisch-kovalente Bildung von konkaven Disulfidmakrozyklen — Dynamic Covalent Formation of Concave Disulfide Macrocycles Mechanically Interlocked with Single‐Walled Carbon Nanotubes 10.1002/ange.202005081 10.1002/anie.202005081 |
| 109 | S. R. Kachel, B. P. Klein, J. M. Morbec, M. Schöniger, M. Hutter, M. Schmid, P. Kratzer, B. Meyer, R. Tonner, J. M. Gottfried, J. Phys. Chem. C 124, (2020) 8257–8268; Chemisorption and Physisorption at the Metal/Organic Interface: Bond Energies of Naphthalene and Azulene on Coinage Metal Surfaces 10.1021/acs.jpcc.0c00915 |
| 108 | M. Fleischmann, R. Gupta, F. Wullschläger, S. Theil, D. Weckbecker, V. Meded, S. Sharma, B. Meyer, S. Shallcross, Nano Lett. 20, (2020) 971–978; Perfect and Controllable Nesting in Minimally Twisted Bilayer Graphene 10.1021/acs.nanolett.9b04027 |
| 2019 | |
| 107 | B. P. Klein, J. M. Morbec, M. Franke, K.K. Greulich, M. Sachs, S. Parhizkar, F.C. Bocquet, M. Schmid, S. J. Hall, R. J. Maurer, B. Meyer, R. Tonner, Ch. Kumpf, P. Kratzer, J.M. Gottfried, J. Phys. Chem. C 123, (2019) 29219–29230; The Molecule-Metal Bond of Alternant versus Nonalternant Aromatic Systems on Coinage Metal Surfaces: Naphthalene versus Azulene on Ag(111) and Cu(111) 10.1021/acs.jpcc.9b08824 |
| 106 | Y. Xu, S. Gsänger, M. B. Minameyer, I. Imaz, D. Maspoch, O. Shyshov, F. Schwer, X. Ribas, T. Drewello, B. Meyer, M. von Delius, J. Am. Chem. Soc. 141, (2019) 18500–18507; Highly Strained, Radially π-Conjugated Porphyrinylene Nanohoops; 10.1021/jacs.9b08584 |
| 105 | X. Yu, P. Schwarz, A. Nefedov, B. Meyer, Y. Wang, Ch. Wöll, Angew. Chem. Int. Ed. 58, (2019) 17751–17757; Structural Evolution of Water on ZnO(1010): From Isolated Monomers via Anisotropic H‐Bonded 2D and 3D Structures to Isotropic Multilayers; 10.1002/anie.201910191; Angew. Chem. 131, (2019) 17915–17921; 10.1002/ange.201910191 |
| 104 | M. Kozlowska, B. Meyer, P. Rodziewicz, J. Mol. Model. 25, (2019) 206; Single-walled carbon nanotubes in tetrahydrofuran solution: microsolvation from first-principles calculations 10.1007/s00894-019-4050-3 |
| 2018 | |
| 103 | Y. Xu, R. Kaur, B. Wang, M.B. Minameyer, S. Gsänger, B. Meyer, T. Drewello, D.M. Guldi, M. von Delius, J. Am. Chem. Soc. 140, (2018) 13413–13420; Concave–Convex π–π Template Approach Enables the Synthesis of [10]Cycloparaphenylene–Fullerene [2]Rotaxanes 10.1021/jacs.8b08244 |
| 102 | S. Mandal, J. Debnath, B. Meyer, N.N. Nair, J. Chem. Phys. 149, (2018) 144113; Enhanced sampling and free energy calculations with hybrid functionals and plane waves for chemical reactions 10.1063/1.5049700 |
| 101 | C. Steiner, Z. Yang, B.D. Gliemann, U. Meinhardt, M. Gurrath, M. Ammon, B. Meyer, M. Kivala, S. Maier, Chem. Commun. 54, (2018) 11554–11557; Binary supramolecular networks of bridged triphenylamines with different substituents and identical scaffolds 10.1039/c8cc04410d |
| 100 | M. Lepper, J. Köbl, L. Zhang, M. Meusel, H. Hölzel, D. Lungerich, N. Jux, A. de Siervo, B. Meyer, H.-P. Steinrück, H. Marbach, Angew. Chem. Int. Ed. 57, (2018) 10074–10079; Controlling the Self-Metalation Rate of Tetraphenylporphyrins on Cu(111) via Cyano Functionalization 10.1002/anie.201803601; Angew. Chem. 130, (2018) 10230–10236; Kontrolle der Selbstmetallierungsrate von Tetraphenylporphyrinen auf Cu(111) durch Funktionalisierung mit Cyangruppen 10.1002/ange.201803601 |
| 99 | S. Seiler, C.E. Halbig, F. Grote, P. Rietsch, F. Börrnert, U. Kaiser, B. Meyer, S. Eigler, Nat. Commun. 9, (2018) 836; Effect of friction on oxidative graphite intercalation and high-quality graphene formation 10.1038/s41467-018-03211-1 |
| 2017 | |
| 98 | W. Lin, J. Schmidt, M. Mahler, T. Schindler, T. Unruh, B. Meyer, W. Peukert, D. Segets, Langmuir 33, (2017) 13581–13589; The Influence of Tail Groups during Functionalization of ZnO Nanoparticles on Binding Enthalpies and Photoluminescence 10.1021/acs.langmuir.7b03079 |
| 97 | M. Lepper, T. Schmitt, M. Gurrath, M. Raschmann, L. Zhang, M. Stark, H. Hölzel, N. Jux, B. Meyer, M.A. Schneider, H.-P. Steinrück, H. Marbach, J. Phys. Chem. C 121, (2017) 26361–26371; Adsorption Behavior of a Cyano-functionalized Porphyrin on Cu(111) and Ag(111): From Molecular Wires to Ordered Supramolecular Two-dimensional Aggregates 10.1021/acs.jpcc.7b08382 |
| 96 | M. Wagner, P. Lackner, S. Seiler, A. Brunsch, R. Bliem, S. Gerhold, Z. Wang, J. Osiecki, K. Schulte, L.A. Boatner, M. Schmid, B. Meyer, U. Diebold, ACS Nano 11, (2017) 11531–11541; Resolving the Structure of a Well-ordered Hydroxyl Overlayer on In2O3(111): Nanomanipulation and Theory 10.1021/acsnano.7b06387 |
| 95 | M. Lepper, J. Köbl, T. Schmitt, M. Gurrath, A. de Siervo, M.A. Schneider, H.-P. Steinrück, B. Meyer, H. Marbach, W. Hieringer, Chem. Commun. 53, (2017) 8207–8210; “Inverted” Porphyrins: a Distorted Adsorption Geometry of Free-base Porphyrins on Cu(111) 10.1039/c7cc04182a |
| 94 | J. Frenzel, B. Meyer, D. Marx, J. Chem. Theo. Comp. 13 (2017) 3455–3469; DOI; Bicanonical Ab Initio Molecular Dynamics for Open Systems 10.1021/acs.jctc.7b00263 |
| 93 | M. Ledendecker, H. Schlott, M. Antonietti, B. Meyer, M. Shalom, Adv. Energy Mater. 7 (2017) 1601735; Experimental and theoretical assessment of Ni-based binary compounds for the hydrogen evolution reaction 10.1002/aenm.201601735 |
| 2016 | |
| 92 | R.A. Schäfer, K. Weber, F. Hauke, V. Krstic, B. Meyer, A. Hirsch, Angew. Chem. Int. Ed. 55 (2016) 14858–14862; Substrate-Modulated-Reductive Graphene Functionalization 10.1002/anie.201607427; Angew. Chem. 128 (2016), 15080–15084; Substratmodulierte reduktive Graphenfunktionalisierung 10.1002/ange.201607427 |
| 91 | M. Wagner, P. Lackner, S. Seiler, S. Gerhold, J. Osiecki, K. Schulte, L.A. Boatner, M. Schmid, B. Meyer, U. Diebold, Phys. Rev. Lett. 117 (2016) 206101; Well-Ordered In Adatoms at the In2O3(111) Surface Created by Fe Deposition 10.1103/PhysRevLett.117.206101 |
| 90 | D. Silber, P.M. Kowalski, F. Traeger, M. Buchholz, F. Bebensee, B. Meyer, Ch. Wöll, Nat. Commun. 7 (2016) 12888; Adsorbate-induced lifting of substrate relaxation is a general mechanism governing titania surface chemistry 10.1038/ncomms12888 |
| 89 | A. Ostapenko, T. Klöffel, J. Eußner, K. Harms, S. Dehnen, B. Meyer, G. Witte, ACS Appl. Mater. Interfaces 8 (2016) 13472–13483; Etching of Crystalline ZnO Surfaces upon Phosphonic-Acid Adsorption: Guideline for the Realization of Well-Engineered Functional Self-Assembled Monolayers 10.1021/acsami.6b02190 |
| 88 | A. Ostapenko, T. Klöffel, B. Meyer, G. Witte, Langmuir 32 (2016) 5029–5037; Formation and Stability of Phenylphosphonic Acid Monolayers on ZnO: Comparison of in-situ and ex-situ SAM Preparation 10.1021/acs.langmuir.6b00487 |
| 87 | M. Kulmas, L. Paterson, K. Höflich, M.Y. Bashouti, Y. Wu, M. Göbelt, J. Ristein, J. Bachmann, B. Meyer, S. Christiansen, Adv. Funct. Mater. 26 (2016) 4882–4889; Composite nanostructures of TiO2 and ZnO for water splitting application: Atom layer deposition growth and density-functional theory investigation 10.1002/adfm.201505524 |
| 86 | J. Schneider, M. Franke, M. Gurrath, M. Röckert, T. Berger, J. Bernardi, B. Meyer, H.-P. Steinrück, O. Lytken, O. Diwald, Chem. Eur. J. 22 (2016) 1744–1749; Porphyrin Metalation at MgO Surfaces: a Spectroscopic and Quantum Mechanical Study on Complementary Model Systems 10.1002/chem.201503661 |
| 2015 | |
| 85 | C. Steiner, B.D. Gliemann, U. Meinhardt, M. Gurrath, B. Meyer, M. Kivala, S. Maier, J. Phys. Chem. C 119 (2015) 25945–25955; Self-Assembly and Stability of Hydrogen-Bonded Networks of Bridged Triphenylamines on Au(111) and Cu(111) 10.1021/acs.jpcc.5b08009 |
| 84 | D. Sharapa, A. Hirsch, B. Meyer, T. Clark, ChemPhysChem 16 (2015) 2165–2171; Cubic C8: An Observable Allotrope of Carbon? 10.1002/cphc.201500230 |
| 83 | J.T. Margraf, M. Hennemann, B. Meyer, T. Clark, J. Mol. Model. 21 (2015) 144; EMPIRE: a highly parallel semiempirical molecular orbital program: 2: periodic boundary conditions 10.1007/s00894-015-2692-3 |
| 82 | A. Kobler, T. Beuth, T. Klöffel, P. Prang, M. Moosmann, T. Scherer, S. Walheim, H. Hahn, C. Kübel, B. Meyer, T. Schimmel, E. Bitzek, Acta Mater. 92 (2015) 299–308; Nanotwinned Silver Nanowires: Structure and Mechanical Properties 10.1016/j.actamat.2015.02.041 T. Klöffel, E. Bitzek, B. Meyer, Data in Brief 3 (2015) 206–215; Impact of twin boundaries on bulk elastic constants: Density-functional theory data for Young’s modulus of Ag 10.1016/j.dib.2015.03.005 |
| 81 | M.S. Killian, S. Seiler, V. Wagener, R. Hahn, C. Ebensperger, B. Meyer, P. Schmuki, ACS Appl. Mater. Interfaces 7 (2015) 9006–9014; Interface Chemistry and Molecular Bonding of Functional Ethoxysilane-Based Self-Assembled Monolayers on Magnesium Surfaces 10.1021/am5075634 |
| 2014 | |
| 80 | M. Wagner, S. Seiler, B. Meyer, L.A. Boatner, M. Schmid, U. Diebold, Adv. Mater. Interfaces 1 (2014) 14000289; Reducing the In2O3(111) Surface Results in Ordered Indium Adatoms 10.1002/admi.201400289 |
| 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 10.1039/c3cp53829j |
| 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 10.1038/nature12780 |
| 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 10.1063/1.4824300 |
| 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 10.1063/1.4813404 |
| 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 10.1021/am4008374 |
| 74 | J. Goclon, B. Meyer, Phys. Chem. Chem. Phys. 15 (2013) 8373; The interaction of H2S with the ZnO (10-10) surface 10.1039/c3cp44546a |
| 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 10.1002/pssb.201248446 |
| 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 10.1103/PhysRevLett.110.086108 |
| 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 10.1103/PhysRevB.86.174309 |
| 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 10.1021/jp305858n |
| 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 10.1103/PhysRevB.84.155120 |
| 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 10.1103/PhysRevB.84.155119 |
| 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—strong structural effects 10.1039/c1cp20678h |
| 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 10.1002/pssb.201147104 |
| 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 10.1021/jp200146v |
| 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 10.1063/1.3541826 |
| 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 10.1103/PhysRevLett.105.146405 |
| 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 10.1088/0953-8984/22/30/304011 |
| 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 10.1103/PhysRevB.80.205122 |
| 60 | M. Mrovec, J.-M. Albina, B. Meyer, C. Elsässer, Phys. Rev. B 79 (2009) 245121; Schottky barriers at transition-metal/SrTiO3(001) interfaces 10.1103/PhysRevB.79.245121 |
| 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 10.1063/1.3126682 |
| 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 10.1063/1.3098318 |
| 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 10.1103/PhysRevB.79.115410 |
| 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 10.1103/PhysRevLett.101.236401 |
| 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 10.1209/0295-5075/84/13002 |
| 54 | K. Kotsis, D. Stodt, V. Staemmler, R. Kováčik, 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 10.1524/zpch.2008.6014 |
| 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 10.1002/anie.200702815; Angew. Chem. 119 (2007) 7456; Steuerung der Reaktivität von Oxidoberflächen durch ladungsakzeptierende Adsorbate 10.1002/ange.200702815 |
| 52 | J.M. Albina, M. Mrovec, B. Meyer, C. Elsässer, Phys. Rev. B 76 (2007) 165103; Structure, stability, and electronic properties of SrTiO3/LaAlO3 and SrTiO3/SrRuO3 interfaces 10.1103/PhysRevB.76.165103 |
| 51 | R. Martínez-Casado, B. Meyer, S. Miret-Artés, F. Traeger, Ch. Wöll, J. Phys.: Condens. Matter 19 (2007) 305006; Diffraction patterns of He atoms from the MgO(100) surface calculated by the close-coupling Method 10.1088/0953-8984/19/30/305006 |
| 50 | Y. Wang, R. Kováčik, 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 10.1002/anie.200700564; Angew. Chem. 119 (2007) 5722; CO2-Aktivierung durch ZnO unter Bildung eines ungewöhnlichen dreizähnigen Oberflächencarbonats 10.1002/ange.200700564 |
| 49 | R. Kováčik, 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 10.1002/anie.200604399; Angew. Chem. 119 (2007) 4980; F-Zentren versus Dimerleerstellen auf ZnO-Oberflächen: Charakterisierung durch STM- und STS-Rechnungen 10.1002/ange.200604399 |
| 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 10.1209/0295-5075/78/13001 |
| 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 10.1103/PhysRevLett.98.186102 |
| 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 10.1103/PhysRevB.74.060101 |
| 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 10.1039/b515604a |
| 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 10.1039/b515553c |
| 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 10.1103/PhysRevLett.95.266104 |
| 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 10.1103/PhysRevLett.95.136101 |
| 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 10.1002/anie.200462374; Angew. Chem. 117 (2005) 2850; Aktive Zentren an Oxidoberflächen: Die ZnO-katalysierte Methanolsynthese aus CO und H2 10.1002/anie.200462374 |
| 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 10.1002/anie.200461696; Angew. Chem. 116 (2004) 6809; Partielle Dissoziation Wasser führt zu stabilen Überstrukturen auf der Oberfläche von Zinkoxid 10.1002/ange.200461696 |
| 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 10.1103/PhysRevB.69.165116 |
| 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 10.1103/PhysRevB.69.235420 |
| 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 10.1103/PhysRevB.69.045416 |
| 2003 | |
| 36 | B. Meyer and D. Marx, J. Phys.: Condensed Matter 15 (2003) L89; First-priniciples study of CO adsorption on ZnO surfaces 10.1088/0953-8984/15/2/112 |
| 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 10.1103/PhysRevLett.90.106102 |
| 34 | B. Meyer and D. Marx, Phys. Rev. B 67 (2003) 035403; Density-functional study of the structure and stability of ZnO surfaces 10.1103/PhysRevB.67.035403 |
| 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 10.1103/PhysRevB.65.132104 |
| 32 | B. Meyer and D. Vanderbilt, Phys. Rev. B 65 (2002) 104111; Ab initio study of ferroelectric domain walls in PbTiO3 10.1103/PhysRevB.65.104111 |
| 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 10.1016/S0921-5093(01)01523-4 |
| 2001 | |
| 29 | Na Sai, B. Meyer, and D. Vanderbilt, Fundamental Physics of Ferroelectrics (2001) 218; Ferroelectric and piezoelectric properties in the presence of compositionally broken inversion symmetry |
| 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 10.1103/PhysRevB.63.205426 |
| 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 10.1103/PhysRevLett.84.5636 |
| 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 10.1103/PhysRevB.60.14492 |
| 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 10.1039/a903029h |
| 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 10.1103/PhysRevB.59.6072; Erratum Phys. Rev. B 60 (1999) 717 10.1103/PhysRevB.60.717 |
| 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 10.1103/PhysRevB.59.3274 |
| 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 10.1103/PhysRevB.58.R14673 |
| 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 10.1103/PhysRevB.57.R11019 |
| 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 10.1103/PhysRevB.56.13595 |
| 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 |