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Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universität zu Berlin
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Publications of the NOMAD Laboratory
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2014
Articles
- A. Ambrosetti, D. Alfè, R.A. DiStasio Jr., and A. Tkatchenko,
Hard Numbers for Large Molecules: Towards Exact Energetics for Supramolecular Systems. J. Phys. Chem. Lett. 5, 849-855 (2014).
Reprint download: pdf - A. Ambrosetti, A.M. Reilly, R.A. DiStasio Jr., and A. Tkatchenko,
Long-range correlation energy calculated from coupled atomic response functions. J. Chem. Phys. 140, 18A508 (2014).
Preprint download: pdfDOI: 10.1063/1.4865104. - 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 - 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 - S. Bhattacharya, S. Levchenko, L.M. Ghiringhelli and M. Scheffler,
Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: Benchmark of cascade genetic algorithms. New J. Phys. 16, 123016 (2014).
Reprint download: pdf - M.-A. Brehm, V. Huck, C. Aponte-Santamaría, T. Obser, S. Grässle, F. Oyen, U. Budde, S. Schneppenheim, C. Baldauf, F. Gräter, S.W. Schneider, R. Schneppenheim,
Von Willebrand disease type 2A phenotypes IIC, IID and IIE: A day in the life of shear-stressed mutant von Willebrand factor. Thromb. Haemost. 112, 96-108 (2014).
Reprint download: pdf Ch. Carbogno, C.G. Levi, C.G. Van de Walle, and M. Scheffler,
Ferroelastic switching of doped zirconia: Modeling and understanding from first principles. Phys. Rev. B 90, 144109 (2014).
Reprint download: pdf- J. Carrasco, W. Liu, A. Michaelides, and A. Tkatchenko,
Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces. J. Chem. Phys. 140, 084704 (2014).
Reprint download: pdf - F. Caruso, V. Atalla, X. Ren, A. Rubio, M. Scheffler, and P. Rinke
First-Principles Description of Charge Transfer in Donor-Acceptor Compounds from Self-Consistent Many-Body Pertubation Theory. Phys. Rev. B 90, 085141 (2014).
Reprint download: pdf - R.A. DiStasio, Jr., V.V. Gobre, and A. Tkatchenko,
Many-body van der Waals interactions in molecules and condensed matter. J. Phys.: Condens. Matter 26, 213202 (2014).
Reprint download: pdf - K.-H. Dostert, C.P. O’Brien, W. Riedel, A.A. Savara, W. Liu, M. Oehzelt, A. Tkatchenko, S. Schauermann,
Interaction of Isophorone with Pd(111): A Combination of IRAS, NEXAFS and DFT Studies. J. Phys. Chem. C 118, 27833 - 27842 (2014).
Reprint download: pdf - J. Flick, H. Appel, and A. Rubio,
Nonadiabatic and Time-Resolved Photoelectron Spectroscopy for Molecular Systems. J. Chem. Theory Comut. 10, 1665-1676 (2014).
Reprint download: pdf - L.M. Ghiringhelli,
Application to (Kohn-Sham) Density-Functional Theory to Real Materials.
In Many-Electron Approaches in Physics, Chemistry and Mathematics: A Multidisciplinary View., V. Bach and L. Delle Site Editors, Springer (2014).
Preprint download: pdf - 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 - H. Kirsch, X. Zhao, Z. Ren, S.V. Levchenko, M. Wolf, R. Kramer Campen,
Controlling CH2 dissociation on Ru(0001) through surface site blocking by adsorbed hydrogen. J. Catal. 320, 89-96 (2014).
Reprint download: pdf - 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. - W. Liu, A. Tkatchenko, and M. Scheffler,
Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces. Acc. Chem. Res. 47, 3369-3377 (2014).
Reprint download: pdf - 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 - 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. - E.K. Nyakatura, R.R. Araghi, J. Mortier, S. Wieczorek, C. Baldauf, G. Wolber, and B. Koksch,
An Unusual Interstrand H‑Bond Stabilizes the Heteroassembly of Helical αβγ-Chimeras with Natural Peptides. ACS Chem. Biol. 9, 613-616 (2014).
Reprint download: pdf - E.K. Nyakatura, J. Mortier, V.S. Radtke, S. Wieczorek, R.R. Araghi, C. Baldauf, G. Wolber, and B. Koksch,
β- and γ-Amino Acids at α-Helical Interfaces: Toward the Formation of Highly Stable Foldameric Coiled Coils. ACS Med. Chem. Lett. 5, 1300-1303 (2014).
Reprint download: pdf - 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 - Y. Peng, L.M. Ghiringhelli, and H. Appel,
A quantum reactive scattering perspective on electronic nonadiabaticity. Eur. Phys. J. B 87, 1-13 (2014).
Reprint download: pdf - A.M. Reilly and A. Tkatchenko,
Role of dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal. Phys. Rev. Lett. 113, 055701 (2014).
Reprint download: pdf - J.C.F. Rodriguez-Reyes, C.G.F. Siler, W. Liu, A. Tkatchenko, C.M. Friend, and R.J. Madix,
Van der Waals Interactions Determine Selectivity in Catalysis by Metallic Gold. J. Am. Chem. Soc. 136, 13333 - 13340 (2014).
Reprint download: pdf DOI: 10.1021/ja506447y. - 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. - M. Ruggenthaler, J. Flick, C. Pellegrini, H. Appel, I.V. Tokatly, and A. Rubio,
Quantum-electrodynamical density-functional theory: Bridging quantum optics and electronic-structure theory. Phys. Rev. A 90, 012508 (2014).
Reprint download: pdf - B. Schatschneider, S. Monaco, J.-J. Liang, and A. Tkatchenko,
High-Throughput Investigation of the Geometry and Electronic Structures of Gas-Phase and Crystalline Polycyclic Aromatic Hydrocarbons. J. Phys. Chem. C 118, 19964 - 19974 (2014).
Reprint download: pdf DOI: 10.1021/jp5064462. - F. Schubert,
Conformational equilibria and spectroscopy of gas-phase homologous peptides from first principles. FU Berlin, 2014.
Reprint download: pdf - E. Verdenhalven, A. Knorr, M. Richter, B. Bieniek, and P. Rinke,
Theory of optical excitations in dipole coupled hybrid molecule-semiconductor layers: Coupling of a molecular resonance to semiconductor continuum states. Phys. Rev. B 89, 235314 (2014).
Reprint download: pdf Ch. Wagner, N. Fournier, V.G. Ruiz, C. Li, K. Müllen, M. Rohlfing, A. Tkatchenko, R. Temirov, and F.S. Tautz,
Non-additivity of molecule-surface van der Waals potentials from force measurements. Nat. Comm. 5, 5568 (2014).
Reprint download: pdf, Supplementary material: pdf- S. Warnke, C. Baldauf, M.T. Bowers, K. Pagel, and G. von Helden,
Photodissociation of Conformer-Selected Ubiquitin Ions Reveals Site-Specific Cis/Trans Isomerization of Proline Peptide Bonds. J. Am. Chem. Soc. 136, 10308-10314 (2014).
Reprint download: pdf - Q. Yan, A. Janotti, M. Scheffler, and Ch.G. Van de Walle,
Origins of optical absorption and emission lines in AlN. Appl. Phys. Lett. 105, 111104 (2014).
Reprint download: pdf - Q. Yan, P. Rinke, A. Janotti, M. Scheffler, and Ch.G. Van de Walle,
Effects of strain on the band structure of group-III nitrides. Phys. Rev. B 90, 125118 (2014).
Reprint download: pdf - G.-X. Zhang,
Understanding the role of van der Waals forces in solids from first principles. FU Berlin, 2014.
Reprint download: pdf
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