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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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