FHI
The NOMAD Laboratory

Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universität zu Berlin

Person

Shuaihua Lu

Lu

Member since 11/2021
Room: T 1.12
Email: slu@fhi.mpg.de

RESEARCH TOPICS

Physics, the main study will focus on accelerating crystal structure prediction via active learning.

METHODS

will be announced

Before1990

Articles

  1. M. Scheffler,
    "The influence of lateral interactions on the vibrational spectrum of adsorbed CO". Surf. Sci. 81, 562-570 (1979).
    Reprint download: pdf
  2. O. Schirmer and M. Scheffler,
    "Determination of deep donor binding energies from their g values". J. Phys. C 15, L645-L650 (1982).
    Reprint download: pdf

2024

Articles

  1. S. Bi, C. Carbogno, I. Y. Zhang, M. Scheffler,
    Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework.
    J. Chem. Phys. 160, 034106 (2024), https://doi.org/10.1063/5.0178075
    Download: pdf

  2. M. Boley, F. Luong, S. Teshuva, D. F. Schmidt, L. Foppa, M. Scheffler,
    From Prediction to Action: The Critical Role of Proper Performance Estimation for Machine-Learning-Driven Materials Discovery.
    submitted November 27, 2023; https://doi.org/10.48550/arXiv.2311.15549
    Preprint Download (2023): arXiv

  3. S. Kokott, F. Merz, Y. Yao, C. Carbogno, M. Rossi, V. Havu, M. Rampp, M. Scheffler, V. Blum,
    Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms.
    submitted March 15, 2024; https://arxiv.org/abs/2403.10343v1
    Preprint Download (2024): arXiv

  4. S. Bauer, P. Benner, T. Bereau, V. Blum, M. Boley, C. Carbogno, C. R. A. Catlow, G. Dehm, S. Eibl, R. Ernstorfer, Á. Fekete, L. Foppa, P. Fratzl, C. Freysoldt, B. Gault, L. M. Ghiringhelli, S. K. Giri, A. Gladyshev, P. Goyal, J. Hattrick-Simpers, L. Kabalan, P. Karpov, M. S. Khorrami, C. Koch, S. Kokott, T. Kosch, I. Kowalec, K. Kremer, A. Leitherer, Y. Li, C. H. Liebscher, A. J. Logsdail, Z. Lu, F. Luong, A. Marek, F. Merz, J. R. Mianroodi, J. Neugebauer, T. A. R. Purcell, D. Raabe, M. Rampp, M. Rossi, J.-M. Rost, U. Saalmann, A. Saxena, L. Sbailo, M. Scheffler, M. Scheidgen, M. Schloz, D. F. Schmidt, S. Teshuva, A. Trunschke, Y. Wei, G. Weikum, R. P. Xian, Y. Yao, M. Zhao,
    Roadmap on Data-Centric Materials Science.
    submitted to Modelling Simul. Mater. Sci. Eng., January 15, 2024; https://doi.org/10.48550/arXiv.2402.10932
    Preprint Download (2024): arXiv

  5. S. Lu, L. M. Ghiringhelli, C. Carbogno, J. Wang, M. Scheffler,
    On the Uncertainty Estimates of Equivariant-Neural-Network-Ensembles Interatomic Potentials.
    submitted for publication September 1, 2023; https://doi.org/10.48550/arXiv.2309.00195
    Preprint Download (2023): arXiv

2023

Master Thesis

  1. F. Fiebig,
    Assessing Electronic Transport in Solid Materials via the Fluctuation-Dissipation Theorem.
    TU Berlin, 2023;
    Download: pdf

Articles

  1. H. Lu, G. Koknat, Y. Yao, J. Hao, X. Qin, C. Xiao, R. Song, F. Merz, M. Rampp, S. Kokott, C. Carbogno, T. Li, G. Teeter, M. Scheffler, J. J. Berry, D. B. Mitzi, J. L. Blackburn, V. Blum, and M. C. Beard,
    Electronic Impurity Doping of a 2D Hybrid Lead Iodide Perovskite by Bi and Sn.
    PRX Energy 2, 023010 (2023); http://dx.doi.org/10.1103/PRXEnergy.2.023010  
    Download: pdf

  2. M. F. Langer, F. Knoop. C. Carbogno, M. Scheffler, and M. Rupp, 
    Heat flux for semi-local machine-learning potentials.
    Phys. Rev. B (Letter) 108, L100302 (2023); https://doi.org/10.1103/PhysRevB.108.L100302
    Download: pdf

  3. M. F. Langer, J. T. Frank, F. Knoop,
    Stress and heat flux via automatic differentiation.
    J. Chem. Phys. 159, 174105 (2023); https://doi.org/10.1063/5.0155760 
    Download: pdf

  4. O. T. Beynon, A. Owens, C. Carbogno, and A. J. Logsdail,
    Evaluating the Role of Anharmonic Vibrations in Zeolite β Materials.
    J. Phys. Chem. C 127, 16030 (2023); https://doi.org/10.1021/acs.jpcc.3c02863
    Download: pdf 

2022

Articles

  1. V. Blum, M. Rossi, S. Kokott, and M. Scheffler,
    The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale.
    Roadmap on electronic structure codes in the exascale era,
    Vikram Gavini et al 2023 Modelling Simul. Mater. Sci. Eng. 31 063301; DOI 10.1088/1361-651X/acdf06
    Download: pdf

  2. C. Carbogno, K.S. Thygesen, B. Bieniek, C. Draxl, L.M. Ghiringhelli, A. Gulans, O. T. Hofmann, K. W. Jacobsen, S. Lubeck, J. J. Mortensen, M. Strange, E. Wruss, and M. Scheffler,
    Numerical Quality Control for DFT-based Materials Databases.
    npj Computational Materials 8, 69 (2022); https://doi.org/10.1038/s41524-022-00744-4
    Download: pdf

  3. T. Elsaesser, M. Groetschel, M. Scheffler, J. H. Ullrich, F. von Blanckenburg
    Open Research Data in Naturwissenschaften und Mathematik.
    Empfehlungen der Mathematisch-Naturwissenschaftlichen Klasse der BBAW, ed. by: Der Praesident der Berlin-Brandenburgischen Akademie der Wissenschaften, ISBN:978-3-949455-12-4
    https://doi.org/21.11116/0000-000A-CFFA-4
    Download: pdf

  4. E. Moerman, F. Hummel, A. Grüneis, A. Irmler, M. Scheffler,
    Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions.
    Journal of Open Source Software, 7 (74), 4040; https://doi.org/10.21105/joss.04040
    Download: pdf

  5. C. Tantardini, S. Kokott, X. Gonze, S.V. Levchenko and W.A. Saidi,
    “Self-trapping” in solar cell hybrid inorganic-organic perovskite absorbers.
    Applied Materials Today 26, 101380 (2022).
    Download: pdf

2021

Articles

  1. C. Carbogno, V. Blum, S. Kokott, H. Lederer, A. Marek, F. Merz, M. Rampp, X. Ren and M. Scheffler,
    Preparing electronic-structure theory for the exascale.
    In: High-Performance Computing and Data Science in the Max Planck Society. Max Planck Computing and Data Facility, Garching, 47–49 (2021).
    Download: pdf
  2. L. Foppa and L. M. Ghiringhelli,
    Identifying outstanding transition-metal-alloy heterogeneous catalysts for the oxygen reduction and evolution reactions via subgroup discovery.
    Topics in Catalysis, published online 02. September 2021; https://doi.org/10.1007/s11244-021-01502-4
    Download: pdf
  3. S. Kokott, I. Hurtado, C. Vorwerk, C. Draxl, V. Blum, and M. Scheffler,
    GIMS: Graphical Interface for Materials Simulations.
    Journal of Open Source Software 6 (57), 2767 (2021); https://doi.org/10.21105/joss.02767
    Download: pdf
  4. X. Ren, F. Merz, H. Jiang, Y. Yao, M. Rampp, H. Lederer, V. Blum, and M. Scheffler,
    All-electron periodic G(0)W(0) implementation with numerical atomic orbital basis functions: Algorithm and benchmarks.
    Phys. Rev. Materials 5, 013807 ( 2021); https://doi.org/10.1103/PhysRevMaterials.5.013807
    Download: pdf
  5. L. Schmidt-Mende, V. Dyakonov, S. Olthof, F. Ünlü, K. Moritz, T. Lê, S. Mathur, A. D. Karabanov, D. C. Lupascu, L. Herz, A. Hinderhofer, F. Schreiber, A. Chernikov, D. A. Egger, O. Shargaieva, C. Cocchi, E. Unger, M. Saliba, M. Malekshahi Byranvand, M. Kroll, F. Nehm, K. Leo, A. Redinger, J. Höcker, T. Kirchartz, J. Warby, E. Gutierrez-Partida, D. Neher, M. Stolterfoht, U. Würfel, M. Unmüssig, J. Herterich, C. Baretzky, J. Mohanraj, M. Thelakkat, C. Maheu, W. Jaegermann, T. Mayer, J. Rieger, T. Fauster, D. Niesner, F. Yang, S. Albrecht, T. Riedl, A. Fakharuddin, M. Vasilopoulou, Y. Vaynzof, D. Moia, J. Maier, M.Franckevi ̆cius, V. Gulbinas, R. A. Kerner, L. Zhao, B. P. Rand, N. Glück, T. Bein, F. Matteocci, L. Angelo Castriotta, A. Di Carlo, C. Draxl, and M. Scheffler,
    Roadmap: Organic-inorganic hybrid perovskite semiconductors and devices.
    APL Mater. 9, 109202 (2021); https://doi.org/10.1063/5.0047616
    Download: pdf

2020

Articles

  1. H.-J. Bungartz, C. Carbogno, M. Galgon, T. Huckle, S. Köcher, H.-H. Kowalski, P. Kus, B. Lang, H. Lederer, V. Manin, A. Marek, K. Reuter, M. Rippl, M. Scheffler, and C. Scheurer,
    ELPA: A parallel solver for the generalized eigenvalue problem. In Parallel Computing: Technology Trends (pp. 647-668). Amsterdam: IOS Press. (2020); https//doi.org/10.3233/APC200095
    Preprint download: pdf
  2. S.M. Janke, M. Rossi, S.V. Levchenko, S. Kokott, M. Scheffler, and V. Blum,
    Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory. Accepted in Electron. Struct. (June 11, 2020); https://doi.org/10.1088/2516-1075/ab9bb5
    Preprint download: pdf
  3. S. Kokott, I. Hurtado, C. Vorwerk, C. Draxl, V. Blum, and M. Scheffler,
    GIMS: Graphical Interface for Materials Simulations. J. Open Source Softw. 6 (57), 2767 (2021); https://doi.org/10.21105/joss.02767
    Reprint download: pdf
  4. M.Li, Y. Luo, X. Hu, G. Cai, Z.-K. Han, Z. Du and J. Cui,
    Synergistic Regulation of Phonon and Electronic Properties to Improve the Thermoelectric Performance of Chalcogenide CuIn1−xGaxTe2:yInTe (x = 0–0.3) with In Situ Formed Nanoscale Phase InTe. Advanced Electronic Materials 6 (2), 1901141 (2020); https://doi.org/10.1002/aelm.201901141
    Reprint download: pdf
  5. Y. Litman, J. Behler and M. Rossi,
    Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics. Faraday Discussions 221, 526–546 (2020); https://doi.org/10.1039/c9fd00056a
    Reprint download: pdf
  6. M.J.T. Oliveira, N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de Gironcoli, A.M. Elena, A. Garcia, V.M. Garcia-Suarez, L. Genovese, W.P. Huhn, G. Huhs, S. Kokott, E. Kucukbenli, A.H. Larsen, A. Lazzaro, I.V. Lebedeva, Y. Li, D. Lopez-Duran, P. Lopez-Tarifa, M. Lüders, M.A.L. Marques, J. Minar, S. Mohr, A.A. Mostofi, A. O’Cais, M.C. Payne, T. Ruh, D.G.A. Smith, J.M. Soler, D.A. Strubbe, N. Tancogne-Dejean, D. Tildesley, M. Torrent and V.W. Yu,
    The CECAM electronic structure library and the modular software development paradigm. The Journal of Chemical Physics 153 (2), 024117 (2020); https://doi.org/10.1063/5.0012901
    Reprint download: pdf
  7. X. Ren, F. Merz, H. Jiang, Y. Yao, M. Rampp, H. Lederer, V. Blum, and M. Scheffler,
    All-electron periodic G0W0 implementation with numerical atomic orbital basis functions: algorithm and benchmarks. Phys. Rev. Materials 5, 013807 (2021); https://doi.org/10.1103/PhysRevMaterials.5.013807
    Reprint download: pdf
  8. A. Trunschke, G. Bellini, M. Boniface, S. J. Carey, J. Dong, E. Erdem, L. Foppa, W. Frandsen, M. Geske, L. M. Ghiringhelli, F. Girgsdies, R. Hanna, M. Hashagen, M. Hävecker, G. Huff, A. Knop-Gericke, G. Koch, P. Kraus, J. Kröhnert, P. Kube, S. Lohr, T. Lunkenbein, L. Masliuk, R. Naumann d’Alnoncourt, T. Omojola, Ch. Pratsch, S. Richter, C. Rohner, F. Rosowski, F. Rüther, M. Scheffler, R. Schlögl, A. Tarasov, D. Teschner, O. Timpe, P. Trunschke, Y. Wang, and S. Wrabetz,
    Towards Experimental Handbooks in Catalysis. Topics in Catalysis 63, 1683 (2020); https://doi.org/10.1007/s11244-020-01380-2
    Reprint download: pdf
  9. Y. Zhou,
    Surface Phase Diagrams Including Anharmonic Effects via a Replica-Exchange Grand-Canonical Method. TU Berlin, 2020; https://doi.org/10.14279/depositonce-10615
    Reprint download: pdf

Ph.D. Thesis

  1. Y. Zhou,
    Surface Phase Diagrams Including Anharmonic Effects via a Replica-Exchange Grand-Canonical Method. TU Berlin, 2020; https://doi.org/10.14279/depositonce-10615
    Reprint download: pdf

2019

Articles

  1. C. Draxl,
    Artificial intelligence in materials science - hype or revolution? SPG Mitteilungen 59, 23 (2019).
    Reprint download: pdf
  2. B.R. Goldsmith, J. Florian, J.-X. Liu, Ph. Gruene, J.T. Lyon, D.M. Rayner, A. Fielicke, M. Scheffler, and L.M. Ghiringhelli,
    Two-to-three dimensional transition in neutral gold clusters: The crucial role of van der Waals interactions and temperature. Phys. Rev. Mat. 3, 016002 (2019); https://doi.org/10.1103/PhysRevMaterials.3.016002
    Reprint download: pdf
  3. D. Guedes-Sobrinho, W. Wang, I. Hamilton, J.L.F. Da Silva, and L.M. Ghiringhelli,
    (Meta-)stability and Core-Shell Dynamics of Gold Nanoclusters at Finite Temperature. J. Phys. Chem. Lett. 10, 685-692 (2019); https://doi.org/10.1021/acs.jpclett.8b03397
    Reprint download: pdf, Supplementary material: pdf

  4. M. Li, Y. Luo, X. Hu, Z.-K. Han, X. Liu and J. Cui,
    Co-regulation of the copper vacancy concentration and point defects leading to the enhanced thermoelectric performance of Cu3In5Te9-based chalcogenides. RSC Advances 9 (54), 31747 (2019); https://doi.org/10.1039/C9RA06565B
    Reprint download: pdf

  5. Y. Litman, J. Behler and M. Rossi,
    Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics. Faraday Discussions 221, 526 (2020); https://doi.org/10.1039/C9FD00056A
    Reprint download: pdf

  6. R. Schewski, K. Lion, A. Fiedler, C. Wouters, A. Popp, S.V. Levchenko, T. Schulz, M. Schmidbauer, S. Bin Anooz, R. Grüneberg, Z. Galazka, G. Wagner, K. Irmscher, M. Scheffler, C. Draxl, and M. Albrecht,
    Step-flow growth in homoepitaxy of β-Ga2O3 (100)—The influence of the miscut direction and faceting. APL Materials 7, 022515 (2019);  https://doi.org/10.1063/1.5054943

  7. T. Shen, Z. Zhu, I.Y. Zhang, and M .Scheffler,
    Massive-parallel implementation of the resolution-of-identity coupled-cluster approaches in the numeric atom-centered orbital framework for molecular systems. J. Chem. Theory Comput.15, 4721 (2019); https://doi.org/10.1021/acs.jctc.8b01294

  8. C. Sutton, L.M. Ghiringhelli, T. Yamamoto, Y. Lysogorskiy, L. Blumenthal, T. Hammerschmidt, J. Golebiowski, X. Liu, A. Ziletti, and M. Scheffler,
    Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition. npj Computational Materials 5, 111 (2019);  https://doi.org/10.1038/s41524-019-0239-3

  9. Y. Zhou, M. Scheffler, and L.M.Ghiringhelli,
    Determining Surface Phase Diagrams Including Anharmonic Effects. Phys. Rev. B 100, 174106 (2019);  https://doi.org/10.1103/PhysRevB.100.174106

2018

Articles

  1. T. Kumagai, J.N. Ladenthin, Y. Litman, M. Rossi, L. Grill, S. Gawinkowski, J. Waluk, and M. Persson,
    Quantum tunneling in real space: Tautomerization of single porphycene molecules on the (111) surface of Cu, Ag, and Au. J. Chem. Phys. 148, 102330 (2018); https://doi.org/10.1063/1.5004602

2017

Articles

  1. L.M. Ghiringhelli, C. Carbogno, S.V. Levchenko, F. Mohamed, G. Huhs, M. Lueders, M. Oliveira, and M. Scheffler,
    Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats. npj Computational Materials 3, 46 (2017).
    Reprint download: pdf, Supplementary material: pdf DOI: 10.1038/s41524-017-0048-5.
  2. J. Hermann, D. Alfè, and A. Tkatchenko,
    Nanoscale π-π stacked molecules are bound by collective charge fluctuations. Nat. Commun. 8, 14052 (2017).
    Reprint download: pdf DOI: 10.1038/ncomms14052.
  3. A. Ihrig,
    Lower-scaling advanced correlation methods with local Resolution of Identity strategiess. FU Berlin, 2017.
    Reprint download: pdf

Ph.D. Thesis

  1. A. Ihrig,
    Lower-scaling advanced correlation methods with local Resolution of Identity strategiess. FU Berlin, 2017.
    Reprint download: pdf

Articles

  1. C. Yu, W. Harbich, L. Sementa, L. Ghiringhelli, E. Aprá, M. Stener, A. Fortunelli, and H. Brune,
    Intense fluorescence of Au20. J. Chem. Phys. 147, 074301 (2017).
    Reprint download: pdf

2016

Articles

  1. A. Ambrosetti, N. Ferri, R.A. DiStasio Jr., and A. Tkatchenko,
    Wavelike Charge Density Fluctuations and van der Waals Interactions at the Nanoscale. Science 351, 1171 (2016).
    Reprint download: pdf, Supplementary material: pdf
  2. P. Chen, M. Marianski, and C. Baldauf,
    H‑Bond Isomerization in Crystalline Cellulose IIII: Proton Hopping versus Hydroxyl Flip-Flop. ACS Macro Lett. 5, 50-54 (2016).
    Reprint download: pdf
  3. L.M. Ghiringhelli, C. Carbogno, S. Levchenko, F. Mohamed, G. Huhs, M. Lueders, M. Oliveira, and M. Scheffler,
    Towards a Common Format for Computational Materials Science Data. Published as "Ψk Scientific Highlight of the Month", n. 131 (July 2016).
    Reprint download: pdf
  4. R.J. Maurer, W. Liu, I. Poltavsky, T. Stecher, H. Oberhofer, K. Reuter, and A. Tkatchenko,
    Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111). Phys. Rev. Lett. 116, 146101 (2016).
    Reprint download: pdf
  5. M. Ropo, V. Blum, and C. Baldauf,
    Trends for isolated amino acids and dipeptides: Conformation, divalent ion binding, and remarkable similarity of binding to calcium and lead. Sci. Rep. 6, 35772 (2016).
    Reprint download: pdf
  6. M. Ropo, M. Schneider, C. Baldauf, and V. Blum,
    First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids. Sci. Data 3, 160009 (2016).
    Reprint download: pdf
  7. L. Voronina, A. Masson, M. Kamrath, F. Schubert, D. Clemmer, C. Baldauf, and T. Rizzo,
    Conformations of Prolyl−Peptide Bonds in the Bradykinin 1−5 Fragment in Solution and in the Gas Phase. J. Am. Chem. Soc. 138, 9224-9233 (2016).
    Reprint download: pdf

2015

Articles

  1. S. Bhattacharya, B. Sonin, C.J. Jumonville, L.M. Ghiringhelli, and N. Marom,
    Computational Design of Nanoclusters by Property-Based Genetic Algorithms: Tuning the Electronic Properties of (TiO2)n Clusters. Phys. Rev. B 91, 241115 (2015).
    Reprint download: pdf, Supplementary material: pdf
  2. B. Bieniek, O.T. Hofmann, and P. Rinke,
    Influence of Hydrogen on the Structure and Stability of Ultra-Thin ZnO on Metal Substrates. Appl. Phys. Lett. 106, 131602 (2015).
    Reprint download: pdf
  3. L.M. Ghiringhelli and S.V. Levchenko,
    Strengthening gold-gold bonds by complexing gold clusters with noble gases. Inor. Chem. Comm. 55, 153-156 (2015).
    Reprint download: pdf, Supplementary material: pdf
  4. A.C. Ihrig, J. Wieferink, I.Y. Zhang, M. Ropo, X. Ren, P. Rinke, M. Scheffer, and V. Blum,
    Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory. New J. Phys. 17, 093020 (2015).
    Reprint download: pdf, Supplementary material: pdf
  5. F. Knuth, C. Carbogno, V. Atalla, V. Blum, and M. Scheffler,
    All-electron Formalism for Total Energy Strain Derivatives and Stress Tensor Components for Numeric Atom-Centered Orbitals. Comp. Phys. Comm. 190, 33–50 (2015).
    Reprint download: pdf
  6. S.V. Levchenko, X. Ren, J. Wieferink, P. Rinke, V. Blum, M. Scheffler, and R. Johanni,
    Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework. Comp. Phys. Comm. 192, 60-69 (2015).
    Reprint download: pdf
  7. L. Nemec, F. Lazarevic, P. Rinke, M. Scheffer, and V. Blum,
    Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the (3×3)-3C-SiC(1¯1¯1¯) reconstruction. Phys. Rev. B 91, 161408(R) (2015).
    Reprint download: pdf, Supplementary material: pdf, cond-mat Preprint Server: http://arxiv.org/abs/1503.08588, DOI: 10.1103/PhysRevB.91.161408.
  8. M. Pinheiro Jr., M.J. Caldas, P. Rinke, V. Blum, and M. Scheffer,
    Length Dependence of Ionization Potentials of Trans-Acetylenes: Internally-Consistent DFT/GW Approach. Phys. Rev. B 92, 195134 (2015).
    Reprint download: pdf
  9. F. Schubert, K. Pagel, M. Rossi, S. Warnke,M. Salwiczek, B. Koksch, G. von Helden, V. Blum, C. Baldauf, and M. Scheffler,
    Native like helices in a specially designed b peptide in the gas phase. Phys. Chem. Chem. Phys. 17, 5376 (2015).
    Reprint download: pdf
  10. F. Schubert, M. Rossi, C. Baldauf, K. Pagel, S. Warnke, G. von Helden, F. Filsinger, P. Kupser, G. Meijer, M. Salwiczek, B. Koksch, M. Scheffler, and V. Blum,
    Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H+ vs. Ac-Lys-Ala19 + H+ and the current reach of DFT. Phys. Chem. Chem. Phys. 17, 7373-7385 (2015).
    Reprint download: pdf
  11. J. Sforzini, L. Nemec, T. Denig, B. Stadtmüller, T.-L. Lee, C. Kumpf, S. Soubatch, U. Starke, P. Rinke, V. Blum, F.C. Bocquet, and F.S. Tautz,
    Approaching Truly Freestanding Graphene: The Structure of Hydrogen-Intercalated Graphene on 6H-SiC(0001). Phys. Rev. Lett. 114, 106804 (2015).
    Reprint download: pdf, Supplementary material: pdf, cond-mat Preprint Server: http://http://arxiv.org/abs/1411.4753
  12. A. Supady, V. Blum, and C. Baldauf,
    First-Principles Molecular Structure Search with a Genetic Algorithm. J. Chem. Inf. Model. 55, 2338-2348 (2015).
    Reprint download: pdf

2014

Articles

  1. T. Arion, O. Takahashi, R. Püttner, V.. Ulrich, S. Barth, T. Lischke, A.M. Bradshaw, M. Förstel, and U. Hergenhahn,
    Conformational and nuclear dynamics effects in molecular Auger spectra: fluorine core-hole decay in CF4. J. Phys. B: At. Mol. Opt. Phys. 47, 124033 (2014).
    Reprint download: pdf
  2. E.C. Beret, M. van Wijk, and L.M. Ghiringhelli,
    Reaction cycles and poisoning in catalysis by gold clusters: a thermodynamics approach. Int. J. Quant. Chem. 114, 57-65 (2014).
    Reprint download: pdf
  3. S. Grässle, V. Huck, K.I. Pappelbaum, C. Gorzelanny, C. Aponte-Santamaría, C. Baldauf, F. Gräter, R. Schneppenheim, T. Obser, and S.W. Schneider,
    von Willebrand Factor Directly Interacts With DNA From Neutrophil Extracellular Traps., Arterioscler Thromb Vasc Biol. 34, 1382-1389 (2014).
    Reprint download: pdf
  4. L. Kronik and A. Tkatchenko
    Understanding Molecular Crystals with Dispersion-Inclusive Density Functional Theory: Pairwise Corrections and Beyond. Acc. Chem. Res. 47, 3208-3216 (2014).
    Reprint download: pdf, DOI:dx.doi.org/10.1021/ar500144s.
  5. A. Marek, V. Blum, R. Johanni, V. Havu, B. Lang, T. Auckenthaler, A. Heinecke, H.-J. Bungartz, and H. Lederer,
    The ELPA library: Scalable parallel eigenvalue solutions for electronic structure theory and computational science. J. Phys.: Condens. Matter 26, 213201 (2014).
    Reprint download: pdf
  6. N. Marom, T. Körzdörfer, X. Ren, A. Tkatchenko, and J.R. Chelikowsky,
    Size effects in the interface level alignment of dye-sensitized TiO2 clusters. J. Phys. Chem. Lett. 5, 2395-2401 (2014).
    Reprint download: pdf DOI: 10.1021/jz5008356.
  7. R. Peköz, S. Wörner, L.M. Ghiringhelli, and D. Donadio,
    Trends in the Adsorption and Dissociation of Water Clusters on Flat and Stepped Metallic Surfaces. J. Phys. Chem. C 118, 29990-29998 (2014).
    Reprint download: pdf
  8. M. Rossi, S. Chutia, M. Scheffler, and V. Blum,
    Validation Challenge of Density-Functional Theory for Peptides - Example of Ac-Phe-Ala5-LysH+. J. Phys. Chem. A 118, 7349 - 7359 (2014).
    Reprint download: pdf DOI: 10.1021/jp412055r.

2013

Articles

  1. C. Baldauf, K. Pagel, S. Warnke, G. von Helden, B. Koksch, V. Blum, and M. Scheffler,
    How Cations Change Peptide Structure. Accepted to Chem. - A European J. (May 15, 2013).
    Preprint download: pdf, Supplementary material: pdf DOI: 10.1002/chem.201204554.

  2. S. Bhattacharya, S. Levchenko, L.M. Ghiringhelli, and M. Scheffler,
    Stability and Metastability of Clusters in a Reactive Atmosphere: Theoretical Evidence for Unexpected Stoichiometries of MgMOx. Phys. Rev. Lett. 111, 135501 (2013).
    Reprint download: pdf, Supplementary material: pdf
  3. L.M. Ghiringhelli, P. Gruene, J.T. Lyon, D.M. Rayner, G. Meijer, A. Fielicke, and M. Scheffler,
    Not so loosely bound rare gas atoms: finite-temperature vibrational fingerprints of neutral gold-cluster complexes. New J. Phys. 15, 083003 (2013).
    Reprint download: pdf
  4. N. Heine, M.R. Fagiani, M. Rossi, T. Wende, G. Berden, V. Blum, and K.R. Asmis,
    Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer. J. Am. Chem. Soc. 135, 8266−8273 (2013).
    Preprint download: pdf, Supplementary material: pdf
  5. T. Kendelewicz, S. Kaya, J.T. Newberg, H. Bluhm, N. Mulakaluri, W. Moritz, M. Scheffler, A. Nilsson, R. Pentcheva, and G.E. Brown, Jr.,
    X-ray Photoemission and Density Functional Theory Study of the Interaction of Water Vapor with Fe3O4(001)Surface at Near-Ambient Conditions. J. Phys. Chem. C 117, 2719 (2013).
    Reprint download: pdf
  6. W. Liu, V.G. Ruiz, G.-X. Zhang, B. Santra, X. Ren, M. Scheffler, and A. Tkatchenko,
    Structure and energetics of benzene adsorbed on transition-metal surfaces: Density-functional theory with van der Waals interactions including collective substrate response. New J. Phys. 15, 053043 (2013).
    Reprint download: pdf
  7. L. Nemec, V. Blum, P. Rinke, and M. Scheffler,
    Thermodynamic Equilibrium Conditions of Graphene Films on SiC. Phys. Rev. Lett. 111, 065502 (2013).
    Reprint download: pdf, Supplementary material: pdf.DOI:10.1103/PhysRevLett.111.065502.
  8. M. Rossi, M. Scheffler, and V. Blum,
    Impact of Vibrational Entropy on the Stability of Unsolvated Peptide Helices with Increasing Length. J. Phys. Chem. B 117 (18), 5574-5584 (2013).
    Reprint download: pdf, DOI: 10.1021/jp402087e.
  9. B. Santra, J. Klimes, A. Tkatchenko, D. Alfè, B. Slater, A. Michaelides, R. Car, and M. Scheffler,
    On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures. J. Chem. Phys. 139, 154702 (2013).
    Reprint download: pdf
  10. R. Schlesinger, Y. Xu, O.T. Hofmann, S. Winkler, J. Frisch, J. Niederhausen, A. Volmer, S. Blumstengel, F. Henneberger, P. Rinke, M. Scheffler, and N. Koch,
    Controlling the work function of ZnO and the energy-level alignment at the interface to organic semiconductors with a molecular electron acceptor. Phys. Rev. B 87, 155311 (2013).
    Reprint download: pdf
  11. T. Schumann, M. Dubslaff, M.H. Oliveira Jr, M. Hanke, F. Fromm, T. Seyller, L. Nemec, V. Blum, M. Scheffler, J.M. J Lopes, and H. Riechert,
    Structural investigation of nanocrystalline graphene grown on (6√3×6√3) R30°-reconstructed SiC surfaces by molecular beam epitaxy. New J. Phys. 15, 123034 (2013).
    Reprint download: pdf
  12. J. Stähler, O.T. Hofmann, P. Rinke, S. Blumstengel, F. Henneberger, Y. Li, T.F. Heinz,
    Raman study of 2,7-bis(biphenyl-4-yl-)20\'70\'-ditertbutyl-9, 9\'-spirobifluorene adsorbed on oxide surfaces. Chem. Phys. Lett. 584, 74-78 (2013).
    Reprint download: pdf
  13. A. Tkatchenko, A. Ambrosetti, and R.A. DiStasio Jr.,
    Interatomic Methods for the Dispersion Energy Derived from the Adiabatic Connection Fluctuation-Dissipation Theorem. J. Chem. Phys. 138, 074106 (2013).
    Reprint download: pdf
  14. Y. Xu, O.T. Hofmann, R. Schlesinger, S. Winkler, J. Frisch, J. Niederhausen, A. Vollmer, S. Blumstengel, F. Henneberger, N. Koch, P. Rinke, and M. Scheffler,
    Space Charge Transfer in Hybrid Inorganic-Organic Systems. Phys. Rev. Lett. 111, 226802 (2013).
    Reprint download: pdf, Supplementary material: pdf
  15. J. Yu, M. Scheffler, and H. Metiu,
    Oxidative Dehydrogenation of Methane by Isolated Vanadium Oxide Clusters Supported on Au (111) and Ag (111) Surfaces. J. Phys. Chem. C 117, 18475-18483 (2013).
    Reprint download: pdf
  16. I.Y. Zhang, X. Ren, P. Rinke, V. Blum, and M. Scheffler,
    Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar. New J. Phys. 15, 123033 (2013).
    Reprint download: pdf

2012

Articles

  1. T. Arion, R. Püttner, C. Lupulescu, R. Ovsyannikov, M. Förstel, G. Öhrvall, A. Lindblad, K. Ueda, S. Svensson, A.M. Bradshaw, W. Eberhardt, and U. Hergenhahn,
    New Insight into the Auger Decay Process in O2: The Coincidence Perspective. J. Electron Spectrosc. Rel. Phenom. 185, 234 (2012).
    Preprint download: pdf
  2. S. Chutia, M. Rossi, and V. Blum,
    Water Adsorption at Two Unsolvated Peptides with a Protonated Lysine Residue: From Self-Solvation to Solvation. J. Phys. Chem. B 116, 14788-14804 (2012).
    Reprint download: pdf
  3. W. Liu, A. Savara, X. Ren, W. Ludwig, K.-H. Dostert, S. Schauermann, A. Tkatchenko, H.-J. Freund, and M. Scheffler,
    Toward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed"on Pd(111). J. Phys. Chem. Lett. 3, 582-586 (2012).
    Reprint download: pdf Supplementary material: pdf
  4. A. Michaelides and M. Scheffler,
    An Introduction to the Theory of Crystalline Elemental Solids and their Surfaces.
    In Surface and Interface Science Volume 1, ISBN 978-3-527-41156-6, edited by K. Wandelt, p. 13-72 (2012).
    Preprint download: pdf

  5. L.O. Paz-Borbón. G. Barcaro, A. Fortunelli, and S. Levchenko,
    AuN clusters (N=1-6) supported on MgO(100) surfaces: Effect of exact exchange and dispersion interactions on adhesion energies. Phys. Rev. B 85, 155409 (2012).
    Reprint download: pdf

  6. X. Ren, P. Rinke, V. Blum, J. Wieferink, A. Tkatchenko, A. Sanfilippo, K. Reuter, and M. Scheffler,
    Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2, and GW with numeric atom-centered orbital basis functions. New J. Phys. 14, 053020 (2012).
    Reprint download: pdf
  7. Q. Yan, A. Janotti, M. Scheffler, and C.G. Van de Walle,
    Role of nitrogen vacancies in the luminescence of Mg-doped GaN. Appl. Phys. Lett. 100, 142110 (2012).
    Reprint download: pdf

2011

Articles

  1. T. Arion, M. Mucke, M. Förstel, A.M. Bradshaw, and U. Hergenhahn,
    Interatomic coulombic decay in mixed NeKr clusters. J. Chem. Phys. 134, 074306 (2011).
    Reprint download: pdf
  2. T. Auckenthaler, V. Blum, H.J. Bungartz, T. Huckle, R. Johanni, L. Kraemer, B. Lang, H. Lederer, and P.R. Willems,
    Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations. Parallel Comp. 37, 783-794 (2011).
    Reprint download: pdf
  3. E.C. Beret, L.M. Ghiringhelli, and M. Scheffler,
    Free gold clusters: Beyond the static, mono-structure description. Faraday Discuss. 152 (1), 153-167 (2011).
    Reprint download: pdf
  4. S.K. Estreicher, D.J. Backlund, C. Carbogno, and M. Scheffler,
    Activation Energies for Diffusion of Defects in Si: The Role of the Exchange-Correlation Functional. Angew. Chem. Int. Ed., 50, 1-6 (2011).
    Reprint download: pdf
  5. M. Förstel, M. Mucke, T. Arion, T. Lischke, S. Barth, V. Ulrich, G. Öhrwall, O. Björneholm, U. Hergenhahn, and A.M. Bradshaw,
    Energy band dispersion in photoemission spectra of argon clusters. J. Electron Spect. 184, 107-112 (2011).
    Preprint download: pdf
  6. N. Marom, J. E. Moussa,X. Ren, A. Tkatchenko, J. R. Chelikowsky.
    Electronic structure of dye-sensitized TiO2 clusters from many-body perturbation theory. Phys. Rev. B 84, 245115 (2011).
    Reprint download: pdf

  7. D. Palagin, M. Gramzow, and K. Reuter,
    On the stability of non-magic endohedrally doped Si clusters: A first-principles sampling study of MSi16+ (M =Ti,V,Cr). J. Chem. Phys. 134, 244705 (2011).
    Reprint download: pdf

  8. A. Tkatchenko, M. Rossi, V. Blum, J. Ireta, and M. Scheffler,
    Unraveling the stability of polypeptide helices: Critical role of van der waals interactions. Phys. Rev. Lett. 106, 118102 (2011).
    Reprint download: pdf, supplementary material: pdf
  9. V. Ulrich, S. Barth, T. Lischke, S. Joshi, T. Arion, M. Mucke, M. Förstel, A.M. Bradshaw, and U. Hergenhahn,
    Photoelectron-Auger electron coincidence spectroscopy of free molecules: New experiment. J. Electron Spect. Rel. Phen. - Kai Siegbahn Memorial Volume, 183, 70 (2011).
    Preprint download: pdf

2010

Articles

  1. M. Förstel, M. Mucke, T. Arion, T. Lischke, S. Barth, V. Ulrich, G. Öhrwall, O. Björneholm, U. Hergenhahn, and A.M. Bradshaw,
    "Observation of electronic energy bands in argon clusters" (6 pages). Phys. Rev. B 82, 125450 (2010).
    Reprint download: pdf
  2. P. Havu, V. Blum, V. Havu, P. Rinke, and M. Scheffler,
    "Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory" (4 pages). Phys. Rev. B 82, 161418(R) (2010) .
    Reprint download: pdf
    Supplementary material - Methodological aspects and detailed comparisonof reconstruction geometry to literature: pdf
    Selected for Virtual Journal of Nanoscale Science andTechnology 22, Issue 19 (November 1, 2011).
  3. N. Mulakaluri, R. Pentcheva, and M. Scheffler,
    "Coverage-dependent adsorption mode of water on Fe3O4(001): Insights from first principles calculations". J. Phys. Chem. C 114, 11148–11156 (2010).
    Reprint download: pdf
  4. M. Rossi, V. Blum, P. Kupser, G. von Helden, F. Bierau, K. Pagel, G. Meijer, and M. Scheffler,
    "Secondary structure of Ac-Alan-LysH+ polyalanine peptides (n=5,10,15) in vacuo: Helical or not?". J. Phys. Chem. Lett. 1, 3465-3470 (2010).
    Reprint download: pdf
    Supplementary material - Detailed development of the H-bond network ofAc-Ala15-LysH+ during our AIMD simulation: pdf
    A movie can be found at Ala15-unfolding
  5. X.-R. Shi, J. Wang, and K. Hermann,
    "Theoretical cluster studies on the catalytic sulfidation of MoO3". J. Phys. Chem. C 114, 6791-6801 (2010).
    Reprint download: pdf
  6. M. Yoon and D. Tománek,
    "Equilibrium structure of ferrofluid aggregates" (6 pages). J. Phys.: Condens. Matter 22, 455105 (2010).
    Reprint download: pdf

2009

Articles

  1. V. Blum, R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter, and M. Scheffler,
    "Ab initio molecular simulations with numeric atom-centered orbitals". Comp. Phys. Comm. 180, 2175-2196 (2009).
    Reprint download: pdf
  2. V.A. Froltsov and K. Reuter,
    "Robustness of \'cut and splice\' genetic algorithms in the structural optimization of atomic clusters". Chem. Phys. Lett. 473, 363-366 (2009).
    Reprint download: pdf
  3. A.D. Güçlü, C.J. Umrigar, H. Jiang, and H.U. Baranger,
    "Localization in an inhomogeneous quantum wire" (4 pages). Phys. Rev. B 80, 201302(R) (2009).
    Reprint download: pdf
  4. R. Gehrke, P. Gruene, A. Fielicke, G. Meijer, and K. Reuter,
    "Nature of Ar bonding to small Co+n clusters and its effect on the structure determination by far-infrared absorption spectroscopy" (11 pages). J. Chem. Phys. 130, 034306 (2009).
    Reprint download: pdf
  5. R. Gehrke,
    "First-principles basin-hopping for the structure determination of atomic clusters". FU Berlin 2009.
    Reprint download: pdf
  6. B. Hülsen, M. Scheffler, and P. Kratzer,
    "Thermodynamics of the Heusler alloy Co2-xMn1+xSi: A combined density functional theory and cluster expansion study" (9 pages). Phys. Rev. B 79, 094407 (2009).
    Reprint download: pdf
  7. V. Havu, V. Blum, P. Havu, and M. Scheffler,
    "Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions". J. Comp. Phys. 228, 8367-8379 (2009).
    Reprint download: pdf
  8. P. Kratzer, A. Chakrabarti, Q.K.K. Liu, and M. Scheffler,
    "Theory of shape evolution of InAs quantum dots on In0:5Ga0:5As/InP(001) substrate" (16 pages). New J. Phys. 11, 073018 (2009).
    Reprint download: pdf
  9. M. Mehlhorn, J. Carrasco, A. Michaelides, and K. Morgenstern,
    "Local investigation of femtosecond laser induced dynamics of water nanoclusters on Cu(111)". Phys. Rev. Lett. 103, 026101 (2009).
    Reprint download: pdf
  10. N. Mulakaluri, R. Pentcheva, M. Wieland, W. Moritz, and M. Scheffler,
    "Partial dissociation of water on Fe3O4(001): Adsorbate induced charge and orbital order". Phys. Rev. Lett. 103, 176102 (2009).
    Reprint download: pdf
  11. M.J.T. Oliveira, F. Nogueira, M.A.L. Marques, and A. Rubio,
    "Photoabsorption spectra of small cationic xenon clusters from time-dependent density functional theory" (6 pages). J. Chem. Phys. 131, 214302 (2009).
    Reprint download: pdf
  12. M. Palummo, C. Hogan, F. Sottile, P. Bagala, and A. Rubio,
    "Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation" (7 pages). J. Chem. Phys. 131, 084102 (2009).
    Reprint download: pdf
  13. R. Pentcheva, R., N. Mulakaluri, W.E. Pickett, H.-G. Kleinhenz, W. Moritz, and M. Scheffler,
    "Compensation mechanisms and functionality of transition metal oxide surfaces and Interfaces: A density functional theory study". In: High Performance Computing in Science and Engineering. (Eds.) S. Wagner, M. Steinmetz, A. Bode, and M. Brehm. Springer Berlin Heidelberg 2009, 709-717. DOI: 10.1007/978-3-540-69182-2.
    Preview download: pdf
  14. B. Santra, A. Michaelides, and M. Scheffler,
    "Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations " (9 pages). J. Chem. Phys. 131, 124509 (2009).
    Reprint download: pdf

2008

Articles

  1. R. Gómez-Abal, X. Li, M. Scheffler, and C. Ambrosch-Draxl,
    "Influence of the core-valence interaction and of the pseudopotential approximation on the electron self-energy in semiconductors". Phys. Rev. Lett. 101, 106404 (2008).
    Reprint download: pdf
  2. H. Gawronski, J. Carrasco, A. Michaelides, and K. Morgenstern,
    "Manipulation and control of hydrogen bond dynamics in adsorbed ice nanoclusters". Phys. Rev. Lett. 101, 136102 (2008).
    Reprint download: pdf
  3. B. Santra, A. Michaelides, M. Fuchs, A. Tkatchenko, C. Filippi, and M. Scheffler,
    "On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions" (14 pages). J. Chem. Phys. 129, 194111 (2008).
    Reprint download: pdf

2007

Articles

  1. A. Fielicke, C. Ratsch, G. von Helden, and G. Meijer,
    "The far-infrared spectra of neutral and cationic niobium clusters: Nb50/+ to Nb90/+ "(8 pages). J. Chem. Phys. 127, 234306 (2007).
    Reprint download: pdf
  2. P. Kostelník, N. Seriani, G. Kresse, A. Mikkelsen, E. Lundgren, V. Blum, T. Sikola, P. Varga, and M. Schmid,
    "The Pd(1 0 0)-(√5 x √5)R27°-O surface oxide: A LEED, DFT and STM study". Surf. Sci. 601, 1574-1581 (2007).
    Reprint download: pdf
  3. A. Michaelides and K. Morgenstern,
    "Ice nanoclusters at hydrophobic metal surfaces". Nature Mat. 6, 597-601 (2007).
    Reprint download: pdf
  4. B. Santra, A. Michaelides, and M. Scheffler,
    "On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit" (9 pages). J. Chem. Phys. 127, 184104 (2007).
    Reprint download: pdf
  5. P.M. Schmidt, R. Püttner, C. Kolczewski, K. Hermann, K. Horn, T.U. Kampen,
    "On or off? Identifying isomerisation in molecular switches". In: BESSY Highlights 2006. (Eds.) H. Henneken, M. Sauerborn. Berliner Elektronenspeichering-Gesellschaft für Synchrotronstrahlung m.b.H.-BESSY, Berlin 2007, 18-19. ISSN 1611-6127.
    Reprint download: pdf
  6. Y. Zhang, V. Blum, and K. Reuter,
    "Accuracy of first-principles lateral interactions: Oxygen at Pd(100)" 14 pages. Phys. Rev. B 75, 235406 (2007).
    Reprint download: pdf

2006

Articles

  1. K. Hermann,
    "Development of a parallel StoBe cluster code with application to spectroscopic properties". In: HPC-Europa Report 2005 "Science and Supercomputing in Europe". (Eds.) P. Alberigo, G. Erbacci, F. Garofalo. CINECA Bologna 2006, 693-701. ISBN 88-86037-17-1.
  2. E. Hilner, A. Mikkelsen, J. Eriksson, J.N. Andersen, E. Lundgren, A. Zakharov, H. Yi, and P. Kratzer,
    "Au wetting and nanoparticle stability on GaAs(111)B" (3 pages). Appl. Phys. Lett. 89, 251912 (2006).
    Reprint download: pdf
  3. Y. Zhang, J. Rogal, and K. Reuter,
    "Density-functional theory investigation of oxygen adsorption at Pd(11N) vicinal surfaces (N=3,5,7): Influence of neighboring steps " (9 pages). Phys. Rev. B 74, 125414 (2006).
    Reprint download: pdf

2005

Articles

  1. M. Borg, C. Stampfl, A. Mikkelsen, J. Gustafson, E. Lundgren, M. Scheffler, and J.N. Andersen,
    "Density of configurational states from first-principles: The phase diagram of Al-Na surface alloys". ChemPhysChem 6, 1923-1928 (2005).
    Reprint download: pdf
  2. C. Kolczewski and K. Hermann,
    "Oxygen 1s NEXAFS spectra of the V2O5(010) surface theoretical studies using ab initio DFT cluster models". Physica Scripta T115, 128-130 (2005).
  3. C. Ratsch, A. Fielicke, J. Behler, M. Scheffler, G. von Helden, and G. Meijer,
    "Structure determination of small metal clusters by density-functional theory and comparison with experimental far-infrared spectra". In: Technical Proceedings of the 2005 NSTI Nanotechnology Conference and Trade Show. Nanotech 2005 2, 1-4.
    Reprint download: pdf
  4. C. Ratsch C., A. Fielicke, A. Kirilyuk, J. Behler, G. von Helden, G. Meijer, and M. Scheffler,
    "Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra" (15 pages). J. Chem. Phys. 122, 124302 (2005).
    Reprint download: pdf
  5. F.J. Williams, R.L. Cropley, O.P.H. Vaughan, A.J. Urquhart, M.S. Tikhov, C. Kolczewski, K. Hermann, and R.M. Lambert,
    "Critical influence of adsorption geometry in the heterogeneous epoxidation of "allylic"alkenes: Structure and reactivity of three phenylpropene isomers on Cu(111)". J. Am. Chem. Soc. 127, 17007-17011 (2005).
    Reprint download: pdf

2004

Articles

  1. A. Fielicke, A. Kirilyuk, C. Ratsch, J. Behler, M. Scheffler, G. von Helden, and G. Meijer,
    "Structure determination of isolated metal clusters via far-infrared spectroscopy". Phys. Rev. Lett. 93, 023401 (2004).
    Reprint download: pdf
  2. C. Kolczewski, K. Hermann,
    "Ab initio DFT cluster studies of angle-resolved NEXAFS spectra for differently coordinated oxygen at the V2O5(0 1 0) surface". Surf. Sci. 552, 98-110 (2004).
    Reprint download: pdf
  3. E. Lundgren, J. Gustafson, A. Mikkelsen, J.N. Andersen, A. Stierle, H. Dosch, M. Todorova, J. Rogal, K. Reuter, and M. Scheffler,
    "Kinetic hindrance during the initial oxidation of Pd(100) at ambient pressures". Phys. Rev. Lett. 92, 046101 (2004).
    Reprint download: pdf
  4. P. Rinke, K. Delaney, P. García-González, and R.W. Godby,
    "Image states in metal clusters" (5 pages). Phys. Rev. A 70, 063201 (2004).
    Reprint download: pdf

2003

Articles

  1. I. Czekaj, K. Hermann, M. Witko,
    "Relaxation and electronic structure of the V2O3(0001) surface: ab initio cluster model studies". Surf. Sci. 525, 33-45 (2003).
  2. I. Czekaj, M. Witko, K. Hermann,
    "Oxygen adsorption at the V2O3(0001) surface: DFT cluster model studies". Annals of the Polish Chemical Society 2003, Vol. 2, Part III, 899-903. ISBN 83-901844-8-6..
  3. I. Czekaj, M. Witko, K. Hermann,
    "Structure and electronic properties of the V2O3(0001) surface: ab initio density functional theory cluster studies". Surf. Sci. 525, 46-56 (2003).
  4. C. Kolczewski and K. Hermann,
    "Identification of oxygen sites at the V2O5 surface by core-level electron spectroscopy: Ab initio cluster studies". J. Chem. Phys. 118, 7599-7610 (2003).
  5. R. Santoprete, B. Koiller, R.B. Capaz, P. Kratzer, Q.K.K. Liu, and M. Scheffler,
    "Tight-binding study of the influence of the strain on the electronic properties of InAs/GaAs quantum dots" (9 pages). Phys. Rev. B 68, 235311 (2003).
    abs,src,ps, European mirror: abs,src,ps
  6. M. Todorova, E. Lundgren, V. Blum, A. Mikkelsen, S. Gray, J. Gustafson, M. Borg, J. Rogal, K. Reuter, J.N. Andersen, M. Scheffler,
    "The Pd(100)-(√5 x √5)R27°-O surface oxide revisited". Surf. Sci. 541, 101-112 (2003).
    Reprint download: pdf

  7. C. G. Van de Walle & J. Neugebauer,
    "Universal alignment of hydrogen levels in semiconductors, insulators, and solutions". Nature 423, 626-628 (2003).
    Reprint download: pdf

  8. X.-G. Wang, J.R. Smith, M. Scheffler,
    "Adhesion of copper and alumina from first principles". J. Am. Ceram. Soc. 86, 696-700 (2003).
    Reprint download: pdf

2002

Articles

  1. S.N. Behera, B.K. Panda, S. Mukherjee, and P. Entel,
    "A comparison of different orthogonal tight-binding molecular dynamics simulation methods for silicon clusters".
    Phase Transitions 75, 41-50 (2002); https://doi.org/10.1080/01411590290022923
    Download: pdf

  2. K.A. Fichthorn, M.L. Merrick, R. Pentcheva, and M. Scheffler,
    "Island nucleation in metal thin-film growth". In: Atomistic Aspects of Epitaxial Growth. (Eds.) M. Kotrla, N.I. Papanicolaou, D.D. Vvedensky, and L.T. Wille. Kluwer, Dordrecht 2002, 87-97.
    Download: pdf

  3. M. Scheffler and P. Kratzer,
    "Ab inito thermodynamics and statistical mechanics of diffusion, growth, and self-assembly of quantum dots". In: Atomistic Aspects of Epitaxial Growth. (Eds.) M. Kotrla, N.I. Papanicolaou, D.D. Vvedensky, and L.T. Wille. Kluwer Academic Publishers, Dordrecht 2002, 355-369.
  4. M.A. Van Hove, K. Hermann, and P.R. Watson,
    "Adsorbate-induced changes in surface structure on metals and semiconductors". In: Physics of Covered Solid Surfaces, Subvolume A: Adsorbed Layers on Surfaces, Part 2: Measuring Techniques and Surface Properties Changed by Adsorption, Chapter 4: Adsorbate-Induced Changes of Substrate Properties. (Ed.) Hans P. Bonzel. Springer, Berlin-Heidelberg-New York 2002. ISBN: 3-540-41224-7. Title of Series: Landolt-Börnstein, Numerical Data and Functional Relationships in Science and Technology, Group III: Condensed Matter, Vol. 42A (Part 2), 4.1./1-4.1/122.

2001

Articles

  1. K.A. Fichthorn and M. Scheffler,
    "Substrate-mediated interaction on Ag(111) surfaces from first principles". In: Collective Diffusion on Surfaces: Collective Behaviour and the Role of Adatom Interactions. (Eds.) M.C. Tringides and Z. Chvoj. Kluwer, Dordrecht 2001, 225-236.
    Reprint download: pdf

  2. M.V. Ganduglia-Pirovano, M. Scheffler, A. Baraldi, S. Lizzit, G. Comelli, G. Paolucci, and R. Rosei,
    "Oxygen induced Rh 3d5/2 surface core-level shifts on Rh(111)" (11 pages). Phys. Rev. B 63, 205415 (2001).
    Reprint download: pdf
  3. A. Haras, M. Witko, D.R. Salahub, K. Hermann, and R. Tokarz,
    "Electronic properties of the VO2(011) surface: Density functional cluster calculations". Surf. Sci. 491, 77-87 (2001).
    Reprint download: pdf
  4. C.O. Rodriguez, M.V. Ganduglia-Pirovano, E.L. Peltzer y Blancá, M. Petersen, and P. Novák,
    "Orbital and dipolar contributions to the hyperfine fields in bulk bcc Fe, hcp Co and at the Fe/Ag(100) interface: The inclusion of orbital polarization" (7 pages). Phys. Rev. B 63, 184413 (2001).
    Reprint download: pdf
  5. R. Tokarz-Sobieraj, K. Hermann, M. Witko, A. Blume, G. Mestl, and R. Schlögl,
    "Properties of oxygen sites at the MoO3(010) surface: density functional theory cluster studies and photoemission experiments". Surf. Sci. 489, 107-125 (2001).
    Reprint download: pdf
  6. L.G. Wang, P. Kratzer, M. Scheffler, Q.K.K. Liu,
    "Island dissolution during capping layer growth interruption". Appl. Phys. A 73, 161-165 (2001).
    Reprint download: pdf
  7. M. Witko, R. Tokarz, J. Haber, K. Hermann,
    "Electronic structure of vanadyl pyrophosphate: cluster model studies". J. Mol. Catal. A: Chem. 166, 59-72 (2001).
    Reprint download: pdf

2000

Articles

  1. R. Druzinic,
    "Strukturelle und elektronische Eigenschaften von Vanadiumpentoxid: Clustermodell-Untersuchungen". FU Berlin 2000.

  2. Ch. Müller,
    "Adsorption und Diffusion von Sauerstoff auf Aluminium". TU Berlin 2000.

  3. M. Witko, K. Hermann, R. Tokarz, R. Druzinic, and A. Chakrabarti,
    "Electronic structure of vanadia systems: Systematic theoretical studies". In: Metal-Ligand Interactions in Chemistry, Physics and Biology. NATO ASI Series: Series C, Vol. 546. (Eds.) N. Russo and D.R. Salahub. Kluwer, Dordrecht 2000, 417-438.
  4. J. Xie, S.P. Chen, J. S. Tse, D.D. Klug, Z. Li, K. Uehara, and L.G. Wang,
    "Phonon instabilities in high-pressure bcc-fcc and the isostructural fcc-fcc phase transitions of Cs". Phys. Rev. B 62, 3624-3629 (2000).
    Reprint download: pdf

1999

Articles

  1. A.M. Chaka, M. Scheffler,
    "Quantum mechanics and the automobile: Tailoring the reactivity of sulfur for lubricant applications". ACS Preprints 44, 297-301 (1999).
  2. N.M. Harrison, X.-G. Wang, J. Muscat, and M. Scheffler,
    "The influence of soft vibrational modes on our understanding of oxide surface structure". Faraday Discuss. 114, 305-312 (1999).
    Reprint download: pdf
  3. K. Hermann and M. Witko,
    "Binding schemes of adsorbates at metal surfaces: theoretical cluster studies". J. Molecular Structure (Theochem) 458, 81-92 (1999).
  4. K. Hermann, M. Witko, R. Druzinic, A. Chakrabarti, B. Tepper, M. Elsner, A. Gorschlüter, H. Kuhlenbeck, and H.-J. Freund,
    "Properties and identification of oxygen sites at the V2O5(010) surface: theoretical cluster studies and photoemission experiments". Jnl. of Electron Spectroscopy and Related Phen. 98-99, 245-256 (1999).
    Reprint download: pdf

  5. E. Penev, P. Kratzer, and M. Scheffler,
    "Effect of the cluster size in modeling the H2 desorption and dissociative adsorption on Si(001)". J. Chem. Phys. 110, 3986-3994 (1999).
    Reprint download: pdf

  6. C.G. Van de Walle and J. Neugebauer,
    "Yellow luminescence in GaN". In: Properties, Processing and Applications of Gallium Nitride and Related Semiconductors (Eds.) J. Edgar, S. Strite, I. Akasaki, H. Amano, C. Wetzel. EMIS Datareview Series No. 23, INSPEC, IEE, 1999, 313-316.
  7. C.G. Van de Walle, J. Neugebauer, C. Stampfl, M.D. McCluskey, N.M. Johnson,
    "Defects and defect reactions in semiconductor nitrides". Acta Phys. Pol. A 96, 613-627 (1999).
  8. C.G. Van de Walle, C. Stampfl, J. Neugebauer, M.D. McCluskey, and N.M. Johnson,
    "Doping of AlGaN alloys". MRS Internet J. Nitride Semicond. Res. 4S1, U901-U912 (1999).
  9. M. Witko, K. Hermann, and R. Tokarz,
    "Adsorption and reactions at the (0 1 0) V2O5 surface: cluster model studies". Catal. Today 50, 553-565 (1999).
    Reprint download: pdf

1998

Articles

  1. K.-P. Charlé, L. König, S. Nepijko, I. Rabin, W. Schulze,
    "The surface plasmon resonance of free and embedded Ag-clusters in the size range 1,5 nm D 30 nm". Cryst. Res. Technol. 33, 1085-1096 (1998).
  2. G. Lange, J.P. Toennies, P. Ruggerone, and G. Benedek,
    "Lattice dynamics of the (7x7) reconstructed Si(111) surface from high-resolution helium atom scattering". Europhys. Lett. 41, 647-652 (1998).
  3. L. Lottermoser, E. Landemark, D.-M. Smilgies, M. Nielsen, R. Feidenhans\'l, G. Falkenberg, R.L. Johnson, M. Gierer, A.P. Seitsonen, H. Kleine, H. Bludau, H. Over, S.K. Kim, and F. Jona,
    "New bonding configuration on Si(111) and Ge(111) surfaces induced by the adsorption of alkali metals". Phys. Rev. Lett. 80, 3980-3983 (1998).
    Reprint download: pdf
  4. N. Moll, M. Scheffler, and E. Pehlke,
    "Influence of surface stress on the equilibrium shape of strained quantum dots". Phys. Rev. B 58, 4566-4571 (1998).
    Reprint download: pdf
  5. K. Pohl, J.-H. Cho, K. Terakura, M. Scheffler, and E.W. Plummer,
    "Anomalously large thermal expansion at the (0001) surface of beryllium without observable interlayer anharmonicity". Phys. Rev. Lett. 80, 2853-2856 (1998).
    Reprint download: pdf
  6. S. Schwegmann, A.P. Seitsonen, V. De Renzi, H. Dietrich, H. Bludau, M. Gierer, H. Over, K. Jacobi, M. Scheffler, and G. Ertl,
    "Oxygen adsorption on the Ru(1010) surface: Anomalous coverage dependence". Phys. Rev. B 57, 15487-15495 (1998).
    Reprint download: pdf
  7. M. Witko, R. Tokarz, and K. Hermann,
    "Cluster model studies on catalytic properties of vanadium pentoxide". Polish J. Chem. 72, 1565-1583 (1998).
  8. M. Witko, R. Tokarz, and K. Hermann,
    "Surface cluster models for V2O5-studies of the importance of local geometry". Collect. Czech. Chem. Commun. 63, 1355-1367 (1998).

1997

Articles

  1. A. Fleszar, R. Stumpf, and A.G. Eguiluz,
    "One-electron excitations, correlation effects, and the plasmon in cesium metal". Phys. Rev. B 55, 2068-2072 (1997).
    Reprint download: pdf
  2. A. Michalak, M. Witko, and K. Hermann,
    "Ethylene adsorption on the Cu(111) surface: DFT cluster studies". J. Mol. Catal. A 119, 213-221 (1997).
    Reprint download: pdf
  3. A. Michalak, M. Witko, and K. Hermann,
    "Density functional cluster studies on the (010) surface of vanadium pentoxide". Surf. Sci. 375, 385-394 (1997).
    Reprint download: pdf
  4. S. Quassowski,
    "Elektronische Struktur dünner Alkalischichten und Inseln: Cluster und Bandstrukturuntersuchungen". FU Berlin 1997.

  5. S. Schwegmann, A.P. Seitsonen, H. Dietrich, H. Bludau, H. Over, K. Jacobi, and G. Ertl,
    "The adsorption of atomic nitrogen on Ru(0001): Geometry and energetics". Chem. Phys. Lett. 264, 680-686 (1997).
    Reprint download: pdf

  6. M. Witko, K. Hermann, R. Tokarz, and A. Michalak,
    "Cluster studies on adsorption and reactions at the V2O5(010) surface". In: Preprints Symposium on Advances and Applications of Computational Chemical Modeling to Hetereogeneous Catalysis, Ed. Division of Petroleum Chemistry, Inc., American Chemical Society 1997, 42, 94-97.

1996

Articles

  1. K.P. Charlé, L. König, I. Rabin, and W. Schulze,
    "The influence of CO on the surface plasmon absorption band of small silver clusters (D<=20 Å)", Z. Phys. D 36, 159-162 (1996).
  2. A. Gross and M. Scheffler,
    "Influence of molecular vibrations on dissociative adsorption", Chem. Phys. Lett. 256, 417-423 (1996).
    Reprint download: pdf
  3. K. Hermann, A. Michalak, and M. Witko,
    "Cluster model studies on oxygen sites at the (010) surfaces of V2O5 and MoO3", Catalysis Today 32, 321-327 (1996).
    Reprint download: pdf
  4. K. Hermann, M. Witko, and A. Michalak,
    "Geometry of acetylene adsorbed on Cu(111): Theoretical cluster studies", Z. Phys. Chem. 197, 219-235 (1996).
  5. N.S. Luo, P. Ruggerone, and J.P. Toennies,
    "Theory of surface vibrations in epitaxial thin films", Phys. Rev. B.54, 5051-5063 (1996).
    Reprint download: pdf
  6. A. Michalak, K. Hermann, and M. Witko,
    "Reactive oxygen sites at MoO3 surfaces: Ab initio cluster model studies", Surf. Sci. 366, 323-336 (1996).
    Reprint download: pdf

  7. J.M. Pacheco, W. Ekardt, and W.-D. Schöne,
    "Role of self-interaction effects in the geometry optimization of small metal clusters", Europhys. Lett. 34, 13-18 (1996).
    https://doi.org/10.1209/epl/i1996-00408-4

  8. J. M. Pacheco, W. Ekardt, and W.D. Schöne,
    "Reintroducing the ionic structure in the jellium model for metal clusters: Pseudopotential perturbation theory", Surf. Rev. and Lett. 3, 313-316 (1996).
  9. W.-D. Schöne, W. Ekardt, and J.M. Pacheco,
    "Anisotropic effects in the optical spectra of magic metal clusters: the role of ionic structure", Z. Phys. D 36, 65-67 (1996).

1995

Articles

  1. P. Becker, U. Kütgens, J. Stumpel, S. Biernacki, and M. Scheffler,
    "The silicon-28 lattice parameter", PTB-Mitteilungen 105, 95-98 (1995).
  2. W. Brenig, A. Groß, and R. Russ,
    "Numerically stable solution of coupled channel equations: The wave function", Z. Phys. B 97, 311-317 (1995).
  3. J. Burchhardt, M.M. Nielsen, D. L. Adams, E. Lundgren, J. N. Andersen, C. Stampfl, M. Scheffler, A. Schmalz, S. Aminpirooz, and J. Haase,
    "Formation and structural analysis of a surface alloy: Al(111)-(2 x 2)-Na", Phys. Rev. Lett. 74, 1617-1620 (1995).
    Reprint download: pdf
  4. W. Ekardt and J.M. Pacheco,
    "Effective particle-hole interaction and the optical response of simple-metal clusters", Phys. Rev. B 52, 16864-16868 (1995).
    Reprint download: pdf
  5. W. Ekardt, J.M. Pacheco, and Z. Penzar,
    "Size-dependent plasmons in metal clusters", Comments At. Mol. Phys. 31, 291-303 (1995).
  6. M.W. Finnis, R. Kaschner, C. Kruse, J. Furthmüller, and M. Scheffler,
    "The interaction of a point charge with a metal surface: theory and calculations for (111), (100) and (110) aluminium surfaces", J. Phys.: Condens. Matter 7, 2001-2019 (1995).
  7. A.T. Hanbicki, A.P. Baddorf, E.W. Plummer, B. Hammer, and M. Scheffler,
    "The interaction of hydrogen with the (110) surface of NiAl", Surf. Sci. 331-333, 811-817 (1995).
    Reprint download: pdf
  8. K. Hermann and M. Witko,
    "Geometry and binding of acetylene on Cu(111): Ab initio cluster studies", Surf. Sci. 337, 205-214 (1995).
    Reprint download: pdf

1994

Articles

  1. J.N. Andersen, D. Hennig, E. Lundgren, M. Methfessel, R. Nyholm, and M. Scheffler,
    "Surface core-level shifts of some 4d-metal single-crystal surfaces: Experiments and ab-initio calculations", Phys. Rev. B 50, 17525-17533 (1994).
    Reprint download: pdf
  2. S.W. Biernacki,
    "The influence of temperature, isotope composition and impurities on the lattice parameter of Si", Metrologia 31, 251-254 (1994).
  3. S.W. Biernacki and M. Scheffler,
    "The influence of the isotopic composition on the thermal expansion of crystalline Si", J. Phys.: Condens. Matter 6, 4879-4884 (1994).
  4. N. Bunjes, N.S. Luo, P. Ruggerone, J.P. Toennies, and G. Witte,
    "Surface-phonon dispersion curves and the longitudinal resonance in Ag(001) observed by helium-atom scattering", Phys. Rev. B 50, 8897-8900 (1994).
    Reprint download: pdf
  5. K.-P. Charlé and W. Schulze,
    "Optical properties of silver clusters in dielectric matrices", In: Clusters of Atoms and Molecules II. Springer Ser. Chem. Phys., Vol. 56, Ed. H. Haberland. Springer, Heidelberg 1994, 263-271.
  6. J. Neugebauer and M. Scheffler,
    "Alkali-metal adsorbates on aluminum (111): The interplay and competition of adsorbate-substrate and adsorbate-adsorbate interactions", Prog. Surf. Sci. 46, 295-304 (1994).
  7. W.-D. Schöne, W. Ekardt, and J.M. Pacheco,
    "Reintroduction of ionic structure in the self-consistent jellium model for metal clusters: Pseudopotential perturbation theory", Phys. Rev. B 50, 11079-11087 (1994).
    Reprint download: pdf
  8. M. Witko and K. Hermann,
    "Selective hydrocarbon oxidation at vanadium pentoxide surfaces: Ab initio cluster model studies", In: Studies in Surface Science and Catalysis: New Developments in Selective Oxidation II, Eds. V.C. Corberán, S.V. Bellón (Elsevier, Amsterdam, 1994) 75-81.
  9. M. Witko and K. Hermann,
    "Site dependent binding of methoxy on Cu(111): Cluster model studies", J. Chem. Phys. 101, 10173-10180 (1994).
  10. M. Witko, K. Hermann, and R. Tokarz,
    "Ab initio and semiempirical cluster studies on the reactivity of the vanadium pentoxide (010) surface", J. Electron Spectrosc. Relat. Phenom. 69, 89-98 (1994).

1993

Articles

  1. J.J. Deisz and A.G. Eguiluz,
    "On the electron self-energy at a metal surface", J. Phys.: Condens. Matter 5, A95-A98 (1993).
  2. J.J. Deisz, A.G. Eguiluz, and W. Hanke,
    "Quasiparticle theory versus density-functional theory at a metal surface", Phys. Rev. Lett. 71, 2793-2796 (1993).
    Reprint download: pdf
  3. K.Freihube,
    "Beschreibung der elektronischen Struktur von Molekülen und Oberflächenclustern im lokalen Spindichteformalismus" (Ph.D. Thesis, FU Berlin 1993).
  4. K. Hermann,
    "Building and analysis of lattices, surfaces, and clusters (BALSAC); Software and Manual", Garching Instrumente and Internal Report, Berlin 1993, 1-227.
  5. K. Hermann, M. Witko, L.G.M. Pettersson, and P. Siegbahn,
    "Binding of radical species to surfaces: Cluster models for OH on Cu(111)", J. Chem. Phys. 99, 610-619 (1993).
  6. I. Nakai, H. Maeda, and A. Ishii,
    "Fluctuations of the exchange interaction in an amorphous ferromagnet Gd68Cu32", Int. J. Mod. Phys. B 7, 954-957 (1993).
  7. O. Pankratov and M. Scheffler,
    "Clustering and correlations on GaAs-metal interface", In: Semiconductor Interfaces at the Sub-Nanometer Scale, Eds. H. W. M. Salemink, M. D. Pashley. NATO ASI Series E: Applied Sciences 243, Kluwer Academic Publishers, The Netherlands 1993, 121-126.
  8. A.A. Quong and A.G. Eguiluz,
    "First-principles evaluation of dynamical response and plasmon dispersion in metals", Phys. Rev. Lett. 70, 3955-3958 (1993).
    Reprint download: pdf
  9. M. Sob Min Yan, D.E. Luzzi, V. Vitek, G.J. Ackland, M. Methfessel, and C.O. Rodriguez,
    "Interatomic forces and atomic structure of grain boundaries in copper-bismuth alloys", Phys. Rev. B 47, 5571-5582 (1993).
    Reprint download: pdf
  10. M. Witko, J. Haber, and R. Tokarz,
    "Adsorption of toluene on vanadium pentoxide surfaces. Quantum chemical study", J. Mol. Catal. 82, 457-466 (1993).
  11. M. Witko and K. Hermann,
    "Hydrogen adsorption and OH desorption at vanadium pentoxide surfaces: ab initio cluster model studies", J. Mol. Catal. 81, 279-292 (1993).

1992

Articles

  1. M. Asta, D. de Fontaine, M. van Schilfgaarde, M. Sluiter, and M. Methfessel,
    "First-principles phase-stability study of fcc alloys in the Ti-Al system", Phys. Rev. B 46, 5055-5072 (1992).
    Reprint download: pdf
  2. G. Doyen and D. Drakova,
    "Model hamiltonian approach to adsorption theory". Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis, Ed. F. Ruette. Kluwer, Amsterdam 1992, 139-180.
  3. K. Hermann,
    "Theory of surface clusters in external fields: Influence of multipole embedding on local adsorbate binding", In: Cluster Models for Surface and Bulk Phenomena, Eds. G. Pacchioni, P.S. Bagus. Plenum Press, New York 1992, 209-221.
  4. K. Hermann and C. Meyer,
    "Interaction of the methoxy radical with copper surfaces: Comparative cluster model studies", Surf. Sci. 269/270, 326-330 (1992).

1991

Articles

  1. A. Dohmeier,
    "Einfluss externer Störpotentiale auf die chemisorptive Bindung von Kohlenmonoxid mit der Kupfer(110)-Oberfläche im Clustermodell" (Diploma Thesis, FU Berlin 1991).
  2. M.W. Finnis,
    "The interaction of a point charge with an aluminium (111) surface", Surf. Sci. 241, 61-72 (1991).
  3. C. Meyer,
    "Clustermodelle zur Wechselwirkung des Methoxy-Radikals mit der Kupfer(111)-Oberfläche" (Diploma Thesis, FU Berlin 1991).

1990

Articles

  1. G. Doyen, E. Koetter, J. Barth, and D. Drakova,
    "Theory of Tunneling from Transition Metal Tips", In: Scanning Tunneling Microspocy and Related Methods, Eds. R.J. Behm, H. Rohrer, and N. Garcia, Kluwer Academic Publishers, Amsterdam 1990, 97-111.
  2. B. Gumhalter, K. Hermann, and K. Wandelt,
    "Lateral Surface Stark Effect in Chemisorbed Molecules", In: Selected Studies of Adsorption on Metal and Semiconductor Surfaces, Scientific Series of the International Bureau, Forschungszentrum Jülich GmbH; Eds. B. Gumhalter, M. Milun, K. Wandelt, ISBN 3-89336-034-4, 291-297 (1990).
  3. M. Methfessel, B.K. Agrawal, and M. Scheffler,
    "The Influence of Structural Relaxation on the Valence-Band Offset at Semiconductor-Semiconductor Interfaces", In: Proc. Int. Conf. on the Physics of Semiconductors, ICPS-20, Thessaloniki, Greece, August 1990, Eds. E.M. Anastassakis and J.D. Joannopoulos, World Scientific, Singapore 1990, 989-992.
  4. A.T. Paxton, M. Methfessel, and H.M. Polatoglou,
    "Structural Energy-Volume Relations in First-Row Transition Metals", Phys. Rev. B 41, 8127-8138 (1990).
    Reprint download: pdf
  5. J.P. Vigneron, M. Scheffler, Th. Laloyaux, I. Derycke, and A.A. Lucas,
    "Spatial Electron Current Distribution in a Scanning Tunneling Microscope", Vacuum 41, 745-746 (1990).

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