Working Paper (36)
10461.
Working Paper
Sulfur- and boron-containing porous donor-acceptor polymers for photocatalytic hydrogen evolution. (2022)
10462.
Working Paper
Learning Rules for Materials Properties and Functions. (2021)
10463.
Working Paper
Interpretability of machine-learning models in physical sciences. (2021)
10464.
Working Paper
Structure and Morphology of Crystalline Metal Nanoparticles: Polyhedral Cubic Particles. (2021)
10465.
Working Paper
Interplay between shape and composition in bimetallic nanoparticles revealed by an efficient optimal-exchange optimization algorithm. (2021)
10466.
Working Paper
Scalable multicomponent spectral analysis for high-throughput data annotation. (2021)
10467.
Working Paper
Enhanced THz emission from spintronic Fe/Pt emitters through crystal growth optimization. (2020)
10468.
Working Paper
The (3×3)-SiC-(¯1¯1¯1) Reconstruction: Atomic Structure of the Graphene Precursor Surface from a Large-Scale First-Principles Structure Search. (2019)
10469.
Working Paper
Ab initio data-analytics study of carbon-dioxide activation on semiconductor oxide surfaces. (2019)
10470.
Working Paper
Excited state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV based time- and angle-resolved photoemission spectroscopy. (2019)
10471.
Working Paper
Analysis of Topological Transitions in Two-dimensional Materials by Compressed Sensing. (2018)
10472.
Working Paper
Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects. (2018)
10473.
Working Paper
First Principles Insights into Amorphous Mg2Sn Alloy Anode for Mg-ion Batteries. (2018)
10474.
Working Paper
Observation of spin Nernst photocurrents in topological insulators. (2018)
10475.
Working Paper
Anharmonic Coupling between Intermolecular Motions of Water Revealed by Terahertz Kerr Effect. (2017)
10476.
Working Paper
Towards a Common Format for Computational Materials Science Data. Psi-k Scientific Highlight Of The Month (131) pp. 1 - 16 (2016), 16 pp.
10477.
Working Paper
Three European Centers of Excellence in Computational Science. Psi-k Scientific Highlight Of The Month (133) pp. 1 - 13 (2016), 13 pp.
10478.
Working Paper
Controlling a diatomic shape resonance with non-resonant light. (2011)
Issue (11)
10479.
Issue
121, (3) (2021)
Special Issue: Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL (Special issue). International Journal of Quantum Chemistry 10480.
Issue
61, (1-2) (2018), 141 pp.
Size-Selected Clusters as Model Systems for Catalysis (Special issue). Topics in Catalysis