Publications
2012
Articles
- 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 - C. Baldauf and H.-J. Hofmann,
Ab initio MOTheory – An Important Tool in Foldamer Research: Prediction of Helices in Oligomers of w-Amino Acids. Helv. Chim. Acta 95, 2348-2383 (2012).
Reprint download: pdf - A.M. Bradshaw and T. Hamacher,
Non-regenerative Natural Resources in a Sustainable System of Energy Supply. ChemSusChem 5, 550 (2012).
Preprint download: pdf - D.J. Carter, M. Fuchs, and C. Stampfl,
Vacancies in GaN bulk and nanowires: effect of self-interaction corrections. J. Phys.: Condens. Matter 24, 255801 (2012).
Reprint download: pdf - F. Caruso, P. Rinke, X. Ren, M. Scheffler, and A. Rubio,
Unified description of ground and excited states of finite systems: The self-consistent GW approach. Phys. Rev. B 86, 081102(R) (2012).
Reprint download: pdf - M. Casadei, X. Ren, P. Rinke, A. Rubio, and M. Scheffler,
Density-functional theory for ƒ-electron systems: The α - γ phase transition in cerium. Phys. Rev. Lett. 109, 146402 (2012).
Reprint download: pdf - J. Chen, S.A. Edwards, F. Gräter, and C. Baldauf,
On the Cis to Trans Isomerization of Prolyl–Peptide Bonds under Tension. J. Phys. Chem. B 116, 9346-9351 (2012).
Reprint download: pdf - 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 - P. Cudazzo, M. Gatti, and A. Rubio,
Plasmon dispersion in layered transition-metal dichalcogenides. Phys. Rev. B 86, 075121 (2012).
Reprint download: pdf - U. De Giovannini, D. Varsano, M.A.L. Marques, H. Appel, E. K. U. Gross, and A. Rubio,
Ab initio angle- and energy-resolved photoelectron spectroscopy with time-dependent density-functional theory. Phys. Rev. A 85, 062515 (2012).
Reprint download: pdf - R.A. DiStasio, Jr., O. A. von Lilienfeld, and A. Tkatchenko,
Collective many-body van der Waals interactions in molecular systems. Proc. Natl. Acad. Sci. 109, 14791 (2012).
Reprint download: pdf - D. Donadio, L.M. Ghiringhelli, and L. Delle Site,
Autocatalytic and Cooperatively Stabilized Dissociation of Water on a Stepped Platinum Surface. J. Am. Chem. Soc. 134, 19217-19222 (2012).
Reprint download: pdf - P. Elliott, J.I. Fuks, A. Rubio, and N.T. Maitra,
Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential. Phys. Rev. Lett. 109, 266404 (2012).
Reprint download: pdf - I. Franco, and P. Brumer,
Electronic coherence dynamics in trans-polyacetylene oligomers. J. Chem. Phys. 136, 144501 (2012).
Reprint download: pdf - I. Goikoetxea, J. Beltran, J. Meyer, J.I. Juaristi, M. Alducin, and K. Reuter,
Non-adiabatic effects during the dissociative adsorption of O2 at Ag(111)? A first-principles divide and conquer study. New J. Phys. 14, 013050 (2012).
Reprint download: pdf - M. Hellgren, D.R. Rohr, and E.K.U. Gross,
Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation. J. Chem. Phys. 136, 034106 (2012).
Reprint download: pdf - F. Iori, M. Gatti, and A. Rubio,
Role of nonlocal exchange in the electronic structure of correlated oxides. Phys. Rev. B 85, 115129 (2012).
Reprint download: pdf - H. Jiang, R.I. Gómez-Abal, X.-Z. Li, C. Meisenbichler, C. Ambrosch-Draxl, and Matthias Scheffler,
FHI-gap: A GW code based on the all-electron augmented plane wave method. Comp. Phys. Com. 184, 348-366 (2012).
Reprint download: pdf - H. Jiang, P. Rinke, and M. Scheffler,
Electronic properties of lanthanide oxides from the GW perspective. Phys. Rev. B 86, 125115 (2012).
Reprint download: pdf - H.-J. Kim, A. Tkatchenko, J.-H. Cho, and M. Scheffler,
Benzene Adsorbed on Si(001): The Role of Electron Correlation and Finite Temperature. Phys. Rev. B 85(R), 041403 (2012).
Reprint download: pdf, Supplementary material: pdf - X.Z. Li, R. Gómez-Abal, H. Jiang, C. Ambrosch-Draxl, and M. Scheffler,
Impact of widely used approximations to the G0W0 method: An all-electron perspective. New J. Phys. 14, 023006 (2012).
Reprint download: pdf - 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 - W. Liu, J. Carrasco, B. Santra, A. Michaelides, M. Scheffler, and A. Tkatchenko,
Benzene Adsorbed on Metals: Concerted Effect of Covalency and van der Waals Bonding. Phys. Rev. B 86, 245405 (2012).
Preprint download: pdf - N. Marom, F. Caruso, X. Ren, O. Hofmann, T. Körzdörfer, J. R. Chelikowsky, A. Rubio, M. Scheffler, and P. Rinke,
Benchmark of GW Methods for Azabenzenes. Phys. Rev. B 86, 245127 (2012).
Reprint download: pdf - M. McCullagh, I. Franco, M.A. Ratner, and G.C. Schatz,
Defects in DNA: Lessons from Molecular Motor Design. J. Phys. Chem. Lett. 3, 689-693 (2012).
Reprint download: pdf - 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 - M. Mucke, M. Förstel, T. Lischke, T. Arion, A.M. Bradshaw, and U. Hergenhahn,
Performance of a Short „Magnetic Bottle“ Electron Spectrometer. Rev. Sci. Instrum. 83, 063106 (2012).
Reprint download: pdf - J. Paier, X. Ren, P. Rinke, G.E. Scuseria, A. Grüneis, G. Kresse, and M. Scheffler,
Assessment of correlation energies based on the random-phase approximation. New J. Phys. 14, 043002 (2012).
Reprint download: pdf 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- R. Ramprasad, H. Zhu, P. Rinke, and M. Scheffler,
New perspective on formation energies and energy levels of point defects in non-metals. Phys. Rev. Lett. 108, 0666404 (2012).
Reprint download: pdf - 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 X. Ren, P. Rinke, C. Joas, and M. Scheffler,
Invited Review: Random-phase approximation and its applications in computational chemistry and materials science. J. Mater. Sci. 47, 7447–7471 (2012).
Reprint download: pdf- P. Rinke, A. Schleife, E. Kioupakis, A. Janotti, C. Rödl, F. Bechstedt, M. Scheffler, and C. G. Van de Walle,
First-principles optical spectra of F centers in MgO. Phys. Rev. Lett. 108, 126404 (2012).
Reprint download: pdf - V.G. Ruiz, W. Liu, E. Zojer, M. Scheffler, and A. Tkatchenko,
Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems. Phys. Rev. Lett. 108, 146103 (2012).
Reprint download: pdf, Supplementary material: pdf - M. Rupp, A. Tkatchenko, K.-R. Müller, and O. A. von Lilienfeld,
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning. Phys. Rev. Lett. 108, 058301 (2012).
Reprint download: pdf - M. Rupp, A. Tkatchenko, K.-R. Müller, and O. A. von Lilienfeld,
Reply to Comment on Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning. Phys. Rev. Lett. 109, 059802 (2012).
Reprint download: pdf - B. Schatschneider, J.-J. Liang, S. Jezowski, and A. Tkatchenko,
Phase Transition between Cubic and Monoclinic Polymorphs of Tetracyanoethylene Crystal: The Role of Temperature and Kinetics. Cryst. Eng. Comm. 14, 4656-4663 (2012).
Reprint download: pdf - A. Tkatchenko, D. Alfè, and K.S. Kim,
First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects. J. Chem. Theory and Comput. 8, 4317-4322 (2012).
Reprint download: pdf - A. Tkatchenko, R.A. DiStasio Jr., R. Car, and M. Scheffler,
Accurate and Efficient Method for Many-Body van der Waals Interactions. Phys. Rev. Lett. 108, 236402 (2012).
Reprint download: pdf - 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 - Q. Yan, P. Rinke, M. Winkelnkemper, A. Qteish, D. Bimberg, M. Scheffler, and C.G. Van de Walle,
Strain effects and band parameters in MgO, ZnO, and CdO. Appl. Phys. Lett. 101, 152105 (2012).
Reprint download: pdfSupplementary material: pdf - M. Gruber,
The selective catalytic reduction of NO by NH3 at Brønsted and Lewis acid sites of vanadium oxide surfaces: Density functional theory studies. FU Berlin, 2011.
Reprint download: pdf - C. Mangold,
Understanding catalytic processes and their selectivity from first principles: The oxidation of ammonia. FU Berlin, 2011.
Reprint download: pdf - J. Meyer,
Ab initio Modeling of Energy Dissipation during Chemical Reactions at Transition Metal Surfaces. FU Berlin, 2011.
Reprint download: pdf - Q. Yan,
Theoretical Study of Material and Device Properties of Group-III Nitrides. UCSB, 2012.
Reprint download: pdf