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Working Paper (48)

2021

Working Paper

Hermann, Klaus: Structure and Morphology of Crystalline Metal Nanoparticles: Polyhedral Cubic Particles.

Working Paper

Neumann, Felix, Johannes Margraf, Karsten Reuter and Albert Bruix: Interplay between shape and composition in bimetallic nanoparticles revealed by an efficient optimal-exchange optimization algorithm.

MPG.PuRe

DOI

pre-print

Working Paper

Xian, R.Patrick, Ralph Ernstorfer and Philipp Michael Pelz: Scalable multicomponent spectral analysis for high-throughput data annotation.

MPG.PuRe

pre-print

2020

Working Paper

Ciuciulkaite, Agne, Oliver Gückstock, Anna Ravensburg, Merlin Pohlit, Tobias Warnatz, Tobias Kampfrath, Georg Schmidt, Evangelos T. Papaioannou and Vassilios Kapaklis: Enhanced THz emission from spintronic Fe/Pt emitters through crystal growth optimization.

MPG.PuRe

pre-print

2019

Working Paper

Kloppenburg, Jan, Lydia Nemec, Björn Lange, Matthias Scheffler and Volker Blum: The (3×3)-SiC-(¯1¯1¯1) Reconstruction: Atomic Structure of the Graphene Precursor Surface from a Large-Scale First-Principles Structure Search.

MPG.PuRe

pre-print

Working Paper

Mazheika, Aliaksei, Yanggang Wang, Rosendo Valero, Luca M. Ghiringhelli, Francesc Vines, Francesc Illas, Sergey V. Levchenko and Matthias Scheffler: Ab initio data-analytics study of carbon-dioxide activation on semiconductor oxide surfaces.

MPG.PuRe

pre-print

2018

Working Paper

Acosta, Carlos Mera, Runhai Ouyang, Adalberto Fazzio, Matthias Scheffler, Luca M. Ghiringhelli and Christian Carbogno: Analysis of Topological Transitions in Two-dimensional Materials by Compressed Sensing.

MPG.PuRe

pre-print

Working Paper

Mortazavi, Majid, Edmund Soon and Nikhil V. Medhekar: First Principles Insights into Amorphous Mg₂Sn Alloy Anode for Mg-ion Batteries.

MPG.PuRe

DOI

pre-print

Working Paper

Schneider, Markus and Carsten Baldauf: Relative energetics of acetyl-histidine protomers with and without Zn²⁺ and a benchmark of energy methods.

MPG.PuRe

pre-print

Working Paper

Schumann, T., N. Meyer, G. Mussler, J. Kampmeier, D. Grützmacher, E. Schmoranzerova, Lukas Braun, Tobias Kampfrath, J. Walowski and M. Münzenberg: Observation of spin Nernst photocurrents in topological insulators.

MPG.PuRe

pre-print

2017

Working Paper

Kampfrath, Tobias, Martin Wolf and Mohsen Sajadi: Anharmonic Coupling between Intermolecular Motions of Water Revealed by Terahertz Kerr Effect.

MPG.PuRe

pre-print

2016

Working Paper

Ghiringhelli, Luca M., Christian Carbogno, Sergey V. Levchenko, Fawzi Roberto Mohamed, Georg Huhs, Martin Lüders, Micael Oliveira and Matthias Scheffler: Towards a Common Format for Computational Materials Science Data.

MPG.PuRe

Full

Working Paper

Nieminen, R.M., S. Bonella, L. Drury, Matthias Scheffler and E. Molinari: Three European Centers of Excellence in Computational Science.

MPG.PuRe

publisher-version

2011

Working Paper

Aganoglu, Ruzin, Mikhail P. Lemeshko, Bretislav Friedrich, Rosario González-Férez and Christiane P. Koch: Controlling a diatomic shape resonance with non-resonant light.

MPG.PuRe

pre-print

Issue (11)

2021

Issue

König, C., V. Krewald, M. Roemelt and M. Rossi (Eds.):: Special Issue: Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL.

MPG.PuRe

2018

Issue

Asmis, K.R. and A. Fielicke (Eds.):: Size-Selected Clusters as Model Systems for Catalysis.

MPG.PuRe

Issue

Knop-Gericke, A. (Ed.):: Beyond Near Ambient Pressure X-ray Photoelectron Spectroscopy.

MPG.PuRe

2016

Issue

Lee, J. and R. Schlögl (Eds.):: Surface Analysis and Dynamics (SAND).

MPG.PuRe