Publications of Sergey V. Levchenko

Journal Article (35)

2020
Journal Article
Janke, Svenja Maria, … Volker Blum: Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory.
2019
Journal Article
Andersen, Mie, … Karsten Reuter: Beyond Scaling Relations for the Description of Catalytic Materials.
Journal Article
Bagus, Paul S., … Hans-Joachim Freund: Surface core level BE shifts for CaO(100): insights into physical origins.
Journal Article
Bagus, Paul S., … Hans-Joachim Freund: Revisiting surface core-level shifts for ionic compounds.
Journal Article
Levchenko, Sergey V. et al.: Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations.
Journal Article
Millet, Marie-Mathilde, … Elias Frei: Ni Single Atom Catalysts for CO2 Activation.
Journal Article
Schewski, R., … M. Albrecht: Step-flow growth in homoepitaxy of β-Ga2O3 (100)-The influence of the miscut direction and faceting.
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Wang, Haiyuan, … Mariana Rossi: Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H‐Si(111).
Journal Article
Zhang, Igor Ying, … Matthias Scheffler: Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations.
2018
Journal Article
Kokott, Sebastian, … Matthias Scheffler: First-principles supercell calculations of small polarons with proper account for long-range polarization effects.
Journal Article
Saini, Shikha, … Saswata Bhattacharya: Structure and Electronic Properties of Transition-Metal/Mg Bimetallic Clusters at Realistic Temperatures and Oxygen Partial Pressures.
2017
Journal Article
Alarcón Villaseca, Sebastián, … Marc Armbrüster: CO Adsorption on GaPd—Unravelling the Chemical Bonding in Real Space.
Journal Article
Bhattacharya, Saswata, … Sergey V. Levchenko: Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces.
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Ghiringhelli, Luca M., … Matthias Scheffler: Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats.
Journal Article
Ghiringhelli, Luca M., … Matthias Scheffler: Learning physical descriptors for materials science by compressed sensing.
Journal Article
Simon, Ulla, … Klaus-Peter Dinse: Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling.
2016
Journal Article
Alarcón Villaseca, Sebastián, … M. Armbrüster: CO adsorption on the GaPd(̄1̄1̄1) surface: a comparative DFT study using different functionals.
Journal Article
Fujimori, Yuichi, … Hans-Joachim Freund: Interaction of Water with the CaO(001) Surface.
Journal Article
Kirsch, Harald, … R.Kramer Campen: CH2 Stabilized at Steps on Ru(0001) by Coadsorbates.
Journal Article
Mazheika, Aliaksei et al.: Ni Substitutional Defects in Bulk and at the (001) Surface of MgO from First-Principles Calculations.
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