Publications
Publications of the NOMAD Laboratory
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2016
Articles
- E. Ahmetcik,
Machine Learning of the Stability of Octet Binaries. TU Berlin, 2016.
Reprint download: pdf - 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 - V. Atalla, I.Y. Zhang, O.T. Hofmann, X. Ren, P. Rinke, and M. Scheffler,
Enforcing the linear behavior of the total energy with hybrid functionals: Implications for charge transfer, interaction energies, and the random-phase approximation. Phys. Rev. B 94, 035140 (2016).
Reprint download: pdf - C. Baldauf,
Biomolecular Simulations - From mechanics of a blood protein to peptides in isolation to molecular structure sampling. FU Berlin, 2016.
Reprint download: pdf - B. Bieniek,
Ultra thin ZnO on metal substrates. TU Berlin, 2016.
Reprint download: pdf - M. Casadei, X. Ren, P. Rinke, A. Rubio, and M. Scheffler,
Density functional theory study of the α-γ phase transition in cerium: Role of electron correlation and f-orbital localization. Phys. Rev. B 93, 075153 (2016).
Reprint download: pdf - 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 - W. Chibani, X. Ren, M. Scheffer, and P. Rinke,
Self-Consistent Green\'s Function Embedding for Advanced Electronic Structure Methods Based on a Dynamical Mean-Field Concept. Phys. Rev. B 93, 165106 (2016).
Reprint download: pdf - K.-H. Dostert, C.P. O\'Brien, W. Liu, W. Riedel, A. Savara, A. Tkatchenko, S. Schauermann, H.-J. Freund,
Adsorption of isophorone and trimethyl-cyclohexanone on Pd(111): A combination of infrared reflection absorption spectroscopy and density functional theory studies. Surf. Sci. 650, 149-160 (2016).
Reprint download: pdf - J. Flick,
Exact nonadiabatic many-body dynamics – electron-phonon coupling in photoelectron spectroscopy and light-matter interactions in quantum electrodynamical density-functional theory . HU Berlin, 2016.
Reprint download: pdf - A.G. Flores-Huerta, A. Tkatchenko, and M. Galván,
Nature of Hydrogen Bonds and S···S Interactions in the L‑Cystine Crystal. J. Phys. Chem. A 120, 4223-4230 (2016).
Reprint download: pdf - Y. Fujimori, X. Zhao, Xi. Shao, S.V. Levchenko, N. Nilius, M. Sterrer, and H.-J. Freund,
Interaction of Water with the CaO(001) Surface. J. Phys. Chem. C 120, 5565-5576 (2016).
Reprint download: pdf - 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 - V.V. Gobre,
Efficient modelling of linear electronic polarization in materials using atomic response functions. TU Berlin, 2016.
Reprint download: pdf - V. Gonzalo Ruiz López,
Adsorption of Atoms and Molecules on Surfaces: Density-Functional Theory with Screened van der Waals Interactions. TU Berlin, 2016.
Reprint download: pdf - C. Helbig, A.M. Bradshaw, C. Kolotzek, A. Thorenz, and A.Tuma,
Supply risks associated with CdTe and CIGS thin-film photovoltaics. Appl. Energy 178, 422 (2016).
Reprint download: pdf - W. Hoffmann, M. Marianski, S. Warnke, J. Seo, C. Baldauf, G. von Helden, and K. Pagel,
Assessing the stability of alanine-based helices by conformer-selective IR spectroscopy. Phys. Chem. Chem. Phys. 18, 19950-19954 (2016).
Reprint download: pdf - S. Karakalos, Y. Xu, F. Cheenicode Kabeer, W. Chen, J.C.F. Rodríguez-Reyes, A. Tkatchenko, E. Kaxiras, R.J. Madix, and C.M. Friend,
Noncovalent Bonding Controls Selectivity in Heterogeneous Catalysis: Coupling Reactions on Gold. Published in J. Am. Chem. Soc. 138, 15243-15250 (2016).
Reprint download: pdf DOI: 10.1021/jacs.6b09450. - H.-H. Kowalski,
First-principles Study of Thermoelectric Magnesium Silicides with High-Throughput Techniques. TU Berlin, 2016.
Reprint download: pdf - K. Lejaeghere, G. Bihlmayer, T. Björkman et al.,
Reproducibility in density functional theory calculations of solids. Science 351, aad3000 (2016).
Reprint download (password: Fritz-Haber): pdf - S. Lippok, K. Kolsek, A. Löf, D. Eggert, W. Vanderlinden, J.P. Müller, G. König, T. Obser, K. Röhrs, S. Schneppenheim, U. Budde, C. Baldauf, C. Aponte-Santamaría, F. Gräter, R. Schneppenheim, J.O. Rädler, and M.A. Brehm,
Von Willebrand factor is dimerized by protein disulfide isomerase. Blood 127, 1183-1191 (2016).
Reprint download: pdf DOI: 10.1182/blood-2015-04-641902. - W. Liu, B. Schuler, Y. Xu, N. Moll, G. Meyer, L. Gross, and A. Tkatchenko,
Identical Binding Energies and Work Functions for Distinct Adsorption Structures: Olympicenes on the Cu(111) Surface. J. Phys. Chem. Lett. 7, 1022-1027 (2016).
Reprint download: pdf - X. Liu, J. Hermann, and A. Tkatchenko,
Communication: Many-body stabilization of non-covalent interactions: Structure, stability, and mechanics of Ag3Co(CN)6 framework. J. Chem. Phys. 145, 241101 (2016).
Reprint download: pdf - 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 - R.J. Maurer, V.G. Ruiz, J. Camarillo-Cisneros, W. Liu, N. Ferri, K. Reuter, and A. Tkatchenko,
Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory. Prog. Surf. Sci. 91, 72-100 (2016).
Reprint download: pdf, Supplementary material: pdf - R.M. Nieminen, S. Bonella, L. Drury, M. Scheffler, and E. Molinari,
Three European Centers of Excellence in Computational Science. Psik Scientific Highlight Of The Month, 133 (2016).
Reprint download: pdf - A. Pecina, R. Meier, J. Fanfrlík, M. Lepsík, J. Rezác, P. Hobza, and C. Baldauf,
The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein–ligand interactions and implicit COSMO solvation. Chem Comm. 52, 3312-3315 (2016).
Reprint download: pdf - I. Poltavsky and A. Tkatchenko,
Modeling quantum nuclei with perturbed path integral molecular dynamics. Chem. Sci. 7, 1368 (2016).
Reprint download: pdf DOI: 10.1039/C5SC03443D. - S. Posch, C. Aponte-Santamaría, R. Schwarz, A. Karner, M. Radtke, F. Gräter, T. Obser, G. König, M.A. Brehme, H.J. Gruber, R.R. Netz, C. Baldauf, R. Schneppenheim, R,Tampé, and P. Hinterdorfer,
Single molecule force spectroscopy data and BD- and MD simulations on the blood protein von Willebrand factor. Data in Brief 8, 1080-1087 (2016).
Reprint download: pdf - A.M. Reilly, R.I. Cooper, C.S. Adjiman, et al.,
Report on the sixth blind test of organic crystal structure prediction methods. Acta Cryst. B72, 439-459 (2016).
Reprint download: pdf - 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 - 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 - V.G. Ruiz, W. Liu, and A. Tkatchenko,
Density-functional theory with screened van der Waals interactions applied to atomic and molecular adsorbates on close-packed and non-close-packed surfaces. Phys. Rev. B 93, 035118 (2016).
Reprint download: pdf - M. Scheffler and D. Hoffmann,
Obituary: Walter Kohn (1923–2016). Nat. Mater. 15, 704 (2016).
Reprint download: pdf - M. Scheffler and D. Hoffmann,
Zum Gedenken an Walter Kohn. Phys. J. 15, 7 (2016).
Reprint download: pdf - K. Schwarz, L.J. Sham, A.E. Mattsson, and M. Scheffler,
Obituary for Walter Kohn (1923–2016). Computation 4, 40 (2016).
Reprint download: pdf - A. Supady,
Exploring Molecular Conformational Space. FU Berlin, 2016.
Reprint download: pdf - 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 - L.M. Woods, D.A.R. Dalvit, A. Tkatchenko, P. Rodriguez-Lopez, A.W. Rodriguez, and R. Podgornik,
Materials Perspective on Casimir and van der Waals Interactions. Rev. Mod. Phys. 88, 045003 (2016).
Reprint download: pdf - I.Y. Zhang, P. Rinke, J.P. Perdew, and M. Scheffler,
Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation. Phys. Rev. Lett. 117, 133002 (2016).
Reprint download: pdf - I.Y. Zhang, P. Rinke, and M. Scheffler,
Wave-function inspired density functional applied to the H2/H2+ challenge. New J. Phys. 18, 073026 (2016).
Reprint download: pdf
2016
Habilitation
- C. Baldauf,
Biomolecular Simulations - From mechanics of a blood protein to peptides in isolation to molecular structure sampling. FU Berlin, 2016.
Reprint download: pdf
2016
Ph.D. Thesis
B. Bieniek,
Ultra thin ZnO on metal substrates. TU Berlin, 2016.
Reprint download: pdfJ. Flick,
Exact nonadiabatic many-body dynamics – electron-phonon coupling in photoelectron spectroscopy and light-matter interactions in quantum electrodynamical density-functional theory . HU Berlin, 2016.
Reprint download: pdfV.V. Gobre,
Efficient modelling of linear electronic polarization in materials using atomic response functions. TU Berlin, 2016.
Reprint download: pdfV. Gonzalo Ruiz López,
Adsorption of Atoms and Molecules on Surfaces: Density-Functional Theory with Screened van der Waals Interactions. TU Berlin, 2016.
Reprint download: pdfA. Supady,
Exploring Molecular Conformational Space. FU Berlin, 2016.
Reprint download: pdf
2016
Master Thesis
E. Ahmetcik,
Machine Learning of the Stability of Octet Binaries. TU Berlin, 2016.
Reprint download: pdfH.-H. Kowalski,
First-principles Study of Thermoelectric Magnesium Silicides with High-Throughput Techniques. TU Berlin, 2016.
Reprint download: pdf