Publications

Journal Article

Goldsmith, C.F.: Estimating the Thermochemistry of Adsorbates Based Upon Gas-Phase Properties. Topics in Catalysis 55 (5-6), 366–375 (2012).

MPG.PuRe

Journal Article

Goldsmith, C.F., W.H. Green and S.J. Klippenstein: Role of O₂ + QOOH in Low-Temperature Ignition of Propane. 1. Temperature and Pressure Dependent Rate Coefficients. Journal of Physical Chemistry A 116 (13), 3325–3346 (2012).

MPG.PuRe

Journal Article

Goldsmith, C.F., G.R. Magoon and W.H. Green: Database of Small Molecule Thermochemistry for Combustion. The Journal of Physical Chemistry A 116 (36), 9033–9057 (2012).

MPG.PuRe

Journal Article

Gonnelli, G., M. Rooman and Y. Dehouck: Structure-based mutant stability predictions on proteins of unknown structure. Journal of Biotechnology 161 (3), 287–293 (2012).

MPG.PuRe

Journal Article

Gorkhover, T., M. Adolph, D. Rupp, S. Schorb, S.W. Epp, B. Erk, L. Foucar, R. Hartmann, N. Kimmel, K.-U. Kühnel, D. Rolles, B. Rudek, A. Rudenko, R. Andritschke, A. Aquila, J.D. Bozek, N. Coppola, T. Erke, F. Filsinger, H. Gorke, H. Graafsma, L. Gumprecht, G. Hauser, S. Herrmann, H. Hirsemann, A. Hömke, P. Holl, C. Kaiser, F. Krasniqi, J.-H. Meyer, M. Matysek, M. Messerschmidt, D. Miessner, B. Nilsson, D. Pietschner, G. Potdevin, C. Reich, G. Schaller, C. Schmidt, F. Schopper, C.D. Schröter, J. Schulz, H. Soltau, G. Weidenspointner, I. Schlichting, L.W. Strueder, J. Ullrich, T. Möller and C. Bostedt: Nanoplasma Dynamics of Single Large Xenon Clusters Irradiated with Superintense X-Ray Pulses from the Linac Coherent Light Source Free-Electron Laser. Physical Review Letters 108 (24), 245005 (2012).

MPG.PuRe

Journal Article

Grinenko, V., G. Fuchs, K. Nenkov, C. Stiehler, M. Vojenčiak, T. Reis, B. Oswald and B. Holzapfel: Transport AC losses of YBCO pancake coils wound from parallel connected tapes. Superconductor Science and Technology 25 (7), 075006 (2012).

MPG.PuRe

Journal Article

Gubbels, K., Q. Ma, M.H. Alexander, P.J. Dagdigian, D. Tanis, G.C. Groenenboom, A. van der Avoird and B.van de Meerakker: Resonances in rotationally inelastic scattering of OH(X²Π) with helium and neon. Journal of Chemical Physics 136 (14), 144308 (2012).

MPG.PuRe

Journal Article

Gubbels, K., S.Y.T.van de Meerakker, G.C. Groenenboom, G. Meijer and A. van der Avoird: Scattering resonances in slow NH₃–He collisions. Journal of Chemical Physics 136 (7), 074301 (2012).

MPG.PuRe

pre-print

Journal Article

Gundlach, L., B. Burfeindt, J. Mahrt and F. Willig: Dynamics of ultrafast photoinduced heterogeneous electron transfer, implications for recent solar energy conversion scenarios. Chemical Physics Letters 545, 35–39 (2012).

MPG.PuRe

Journal Article

Gundlach, L. and F. Willig: Ultrafast Photoinduced Electron Transfer at Electrodes: The General Case of a Heterogeneous Electron-Transfer Reaction. ChemPhysChem 13 (12), 2877–2881 (2012).

MPG.PuRe

Journal Article

Guo, C., K. Hermann, M. Hävecker, A. Trunschke and R. Schlögl: Silica-Supported Titania Species: Structural Analysis from Quantum Theory and X-ray Spectroscopy. The Journal of Physical Chemistry C 116 (42), 22449–22457 (2012).

MPG.PuRe

Journal Article

Guo, C., L. Sun, K. Hermann, C.F. Hermanns, M. Bernien and W. Kuch: X-ray absorption from large molecules at metal surfaces: Theoretical and experimental results for Co-OEP on Ni(100). The Journal of Chemical Physics 137 (19), 194703 (2012).

MPG.PuRe

Journal Article

Haertelt, M., A. Fielicke, G. Meijer, K. Kwapien, M. Sierka and J. Sauer: Structure determination of neutral MgO clusters—hexagonal nanotubes and cages. Physical Chemistry Chemical Physics 14 (8), 2849–2856 (2012).

MPG.PuRe

Journal Article

Haghöfer, A., K. Föttinger, F. Girgsdies, D. Teschner, A. Knop-Gericke, R. Schlögl and G. Rupprechter: In Situ Study of the Formation and Stability of Supported Pd₂Ga Methanol Steam Reforming Catalysts. Journal of Catalysis 286, 13–21 (2012).

MPG.PuRe

Journal Article

Halevi, B., E.J. Peterson, A. Roy, A. DeLariva, E. Jeroro, F. Gao, Y. Wang, J.M. Vohs, B. Kiefer, E.L. Kunkes, M. Hävecker, M. Behrens, R. Schlögl and A.K. Datye: Catalytic reactivity of face centered cubic PdZn_α for the steam reforming of methanol. Journal of Catalysis 291, 44–54 (2012).

MPG.PuRe

Journal Article

Hamilton, N., T. Wolfram, G. Tzolova-Müller, M. Hävecker, J. Kröhnert, C. Carrero, R. Schomäcker, A. Trunschke and R. Schlögl: Topology of silica supported vanadium–titanium oxide catalysts for oxidative dehydrogenation of propane. Catalysis science & technology 2 (7), 1346–1359 (2012).

MPG.PuRe

Journal Article

Hao, Q.-Q., Z.-W. Liu, B.S. Zhang, G.-W. Wang, C. Ma, W. Frandsen, J. Li, Z.-T. Liu, Z. Hao and D.S. Su: Porous Montmorillonite Heterostructures Directed by a Single Alkyl Ammonium Template for Controlling the Product Distribution of Fischer−Tropsch Synthesis over Cobalt. Chemistry of Materials 24 (6), 972–974 (2012).

MPG.PuRe

Journal Article

Harding, D.J., C. Kerpal, G. Meijer and A. Fielicke: Activated methane on small cationic platinum clusters. Angewandte Chemie International Edition 51 (3), 817–819 (2012).

MPG.PuRe

Journal Article

Harding, D.J., C. Kerpal, G. Meijer and A. Fielicke: Aktiviertes Methan auf kleinen Platinclusterkationen. Angewandte Chemie 124 (3), 842–845 (2012).

MPG.PuRe

Journal Article

Harding, D.J., C. Kerpal, D.M. Rayner and A. Fielicke: Communication: The structures of small cationic gas-phase platinum clusters. The Journal of Chemical Physics 136 (21), 211103 (2012).

MPG.PuRe

Journal Article

Härtelt, M., J.T. Lyon, P. Claes, J. de Haeck, P. Lievens and A. Fielicke: Gas-phase structures of neutral silicon clusters. The Journal of Chemical Physics 136 (6), 064301 (2012).

MPG.PuRe

Journal Article

Hata, S., H. Nakao and A.S. Mikhailov: Global feedback control of Turing patterns in network-organized activator-inhibitor systems. Europhysics letters 98 (6), 64004 (2012).

MPG.PuRe

Journal Article

Hävecker, M., S. Wrabetz, J. Kröhnert, L.-I. Csepei, R. Naumann d'Alnoncourt, Y.V. Kolen’ko, F. Girgsdies, R. Schlögl and A. Trunschke: Surface chemistry of phase-pure M1 MoVTeNb oxide during operation in selective oxidation of propane to acrylic acid. Journal of Catalysis 285, 48–60 (2012).

MPG.PuRe

Journal Article

Hellgren, M., D. Rohr and E.K.U. Gross: Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation. The Journal of Chemical Physics 136 (3), 034106 (2012).

MPG.PuRe

pre-print

Journal Article

Hermann, K.: Periodic overlayers and moiré patterns: theoretical studies of geometric properties. Journal of Physics: Condensed Matter 24 (31), 314210 (2012).

MPG.PuRe

Journal Article

Hermes, A.C., S.M. Hamilton, G.A. Cooper, C. Kerpal, D.J. Harding, G. Meijer, A. Fielicke and S.R. Mackenzie: Infrared driven CO oxidation reactions on isolated platinum cluster oxides, Pt_nO_m⁺. Faraday Discussions 157, 213–225 (2012).

MPG.PuRe

Journal Article

Herschbach, D., J. Rigden and B. Friedrich: Interleaved excerpts from interviews of Dudley Herschbach (DH) by John Rigden (JR) on May 21-22, 2003 and Bretislav Friedrich (BF) on March 5-9, 2012. Molecular Physics 110 (15-16), 1549–1590 (2012).

MPG.PuRe

Journal Article

Heyde, M., S.K. Shaikhutdinov and H.-J. Freund: Two-dimensional silica: Crystalline and vitreous. Chemical Physics Letters 550, 1–7 (2012).

MPG.PuRe

Journal Article

Hill, L.J., M.M. Bull, Y. Sung, A.G. Simmonds, P.T. Dirlam, N.E. Richey, S.E. DeRosa, I.-B. Shim, D. Guin, P.J. Costanzo, N. Pinna, M.G. Willinger, W. Vogel, K. Char and J. Pyun: Directing the Deposition of Ferromagnetic Cobalt onto Pt-tipped CdSe@CdS Nanorods: Synthetic and Mechanistic Insights. ACS Nano 6 (10), 8632–8645 (2012).

MPG.PuRe

Journal Article

Holeňa, M., N. Steinfeldt, M. Baerns and D. Ŝtefka: Computing the correlation between catalyst composition and its performance in the catalysed process. Computers and Chemical Engineering 43, 55–67 (2012).

MPG.PuRe

Journal Article

Huang , M.-J., H.-Y. Chen and A.S. Mikhailov: Nano-swimmers in biological membranes and propulsion hydrodynamics in two dimensions. European Physical Journal E 35 (11), 119 (2012).

MPG.PuRe

Journal Article

Huang, C.-H., Q. Zhang, T.-C. Chou, C. Chen, D.S. Su and R.-A. Doong: Three-Dimensional Hierarchically Ordered Porous Carbons with Partially Graphitic Nanostructures for Electrochemical Capacitive Energy Storage. ChemSusChem: chemistry & sustainability, energy & materials 5 (3), 563–571 (2012).

MPG.PuRe

Journal Article

Huang, J.-Q., M.-Q. Zhao, Q. Zhang, J.-Q. Nie, L. Yao, D.S. Su and F. Wei: Efficient synthesis of aligned nitrogen-doped carbon nanotubes in a fluidized-bed reactor. Catalysis today 186 (1), 83–92 (2012).

MPG.PuRe

Journal Article

Huang, M.-J., R. Kapral, A.S. Mikhailov and H.-Y. Chen: Coarse-grain model for lipid bilayer self-assembly and dynamics: Multiparticle collision description of the solvent. The Journal of Chemical Physics 137 (5), 055101 (2012).

MPG.PuRe

pre-print

Journal Article

Huang, X., L. Shao, G.-W. She, M. Wang and X.-M. Meng: Catalyst-free synthesis of single crystalline ZnO nanonails with ultra-thin caps. CrystEngComm 14 (24), 8330–8334 (2012).

MPG.PuRe

Journal Article

Huang, X., M. Wang, M.G. Willinger, L. Shao, D.S. Su and X.-M. Meng: Assembly of Three-Dimensional Hetero-Epitaxial ZnO/ZnS Core/Shell Nanorod and Single Crystalline Hollow ZnS Nanotube Arrays. ACS Nano 6 (8), 7333–7339 (2012).

MPG.PuRe

Journal Article

Iori, F., M. Gatti and A. Rubio: Role of nonlocal exchange in the electronic structure of correlated oxides. Physical Review B 85 (11), 115129 (2012).

MPG.PuRe

Journal Article

Janssens, E., S.M. Lang, M. Brümmer, A. Niedziela, G. Santambrogio, K.R. Asmis and J. Sauer: Kinetic Study of the Reaction of Vanadium and Vanadium-Titanium Oxide Cluster Anions with SO₂. Physical Chemistry Chemical Physics 14 (41), 14344–14353 (2012).

MPG.PuRe

Journal Article

Jeon, T.-Y., N. Pinna, S.J. Yoo, D. Ahn, S.H. Choi, M.G. Willinger, Y.-H. Cho, K.-S. Lee, H.-Y. Park, S.-H. Yu and Y.-E. Sung: Selective deposition of Pt onto supported metal clusters for fuel cell electrocatalysts. Nanoscale 4 (20), 6461–6469 (2012).

MPG.PuRe

Journal Article

Jiang, H., P. Rinke and M. Scheffler: Electronic properties of lanthanide oxides from the GW perspective. Physical Review B 86 (12), 125115 (2012).

MPG.PuRe

Journal Article

Johnson, B., J. Klaer, C.-H. Fischer and I. Lauermann: Depth profiling of a CdS buffer layer on CuInS₂ measured with X-ray photoelectron spectroscopy during removal by HCl etching. Thin solid films 520 (7), 2829–2832 (2012).

MPG.PuRe

Journal Article

Johnson, S.L., R.A. de Souza, U. Staub, P. Beaud, E. Möhr-Vorobeva, G. Ingold, A. Caviezel, V. Scagnoli, W.F. Schlotter, J.J. Turner, O. Krupin, W.-S. Lee, Y.-D. Chuang, L. Patthey, R.G. Moore, D. Lu, M. Yi, P.S. Kirchmann, M. Trigo, P. Denes, D. Doering, Z. Hussain, Z.-X. Shen, D. Prabhakaran and A.T. Boothroyd: Femtosecond Dynamics of the Collinear-to-Spiral Antiferromagnetic Phase Transition in CuO. Physical Review Letters 108, 037203 (2012).

MPG.PuRe

Journal Article

Junkes, H., R. Lange and S.B. Webb: BACnet liefert Daten der TGA am Fritz-Haber-Institut. BACnet Europe Journal 17, 16–17 (2012).

MPG.PuRe

Journal Article

Kahra, S., G. Leschhorn, M. Kowalewski, A. Schiffrin, E. Botschafter, W. Fuß, R. de Vivie-Riedle, R. Ernstorfer, F. Krausz, R. Kienberger and T. Schaetz: A molecular conveyor belt by controlled delivery of single molecules into ultrashort laser pulses. Nature Physics 8 (3), 238–242 (2012).

MPG.PuRe

Journal Article

Kaluza, P.F. and T. Cioaca: Phase oscillator neural network as artificial central pattern generator for robots. Neurocomputing 97, 115–124 (2012).

MPG.PuRe

Journal Article

Kaluza, P.F. and A.S. Mikhailov: Design of robust flow processing networks with time-programmed responses. European Physical Journal B 85 (4), 129 (2012).

MPG.PuRe

Journal Article

Kandemir, T., F. Girgsdies, I. Kasatkin, E.L. Kunkes, K.-D. Liss, V.K. Peterson, R. Schlögl and M. Behrens: Heterogeneous Catalysis under pressure - In-situ neutron diffraction under industrial conditions. Journal of Physics: Conference Series 340 (1), 012053 (2012).

MPG.PuRe

Journal Article

Kandemir, T., D. Wallacher, T. Hansen, K.-P. Liss, R. Naumann d'Alnoncourt, R. Schlögl and M. Behrens: In situ neutron diffraction under high pressure—Providing an insight into working catalysts. Nuclear Instruments and Methods in Physics Research Section A 673, 51–55 (2012).

MPG.PuRe

Journal Article

Kim, H.-J., A. Tkatchenko, J.-H. Cho and M. Scheffler: Benzene adsorbed on Si(001): The role of electron correlation and finite temperature. Physical Review B 85 (4), 041403 (2012).

MPG.PuRe