Publikationen von Sergey V. Levchenko
Alle Typen
Zeitschriftenartikel (35)
1.
Zeitschriftenartikel
2 (3), 035002 (2020)
Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory. Electronic Structure 2.
Zeitschriftenartikel
21 (45), S. 25431 - 25438 (2019)
Surface core level BE shifts for CaO(100): insights into physical origins. Physical Chemistry Chemical Physics 3.
Zeitschriftenartikel
100 (11), 115419 (2019)
Revisiting surface core-level shifts for ionic compounds. Physical Review B 4.
Zeitschriftenartikel
237, S. 42 - 46 (2019)
Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations. Computer Physics Communications 5.
Zeitschriftenartikel
5 (5), 1800891 (2019)
Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H‐Si(111). Advanced Electronic Materials 6.
Zeitschriftenartikel
9 (4), S. 2752 - 2759 (2019)
Beyond Scaling Relations for the Description of Catalytic Materials. ACS Catalysis 7.
Zeitschriftenartikel
141 (6), S. 2451 - 2461 (2019)
Ni Single Atom Catalysts for CO2 Activation. Journal of the American Chemical Society 8.
Zeitschriftenartikel
7 (2), 022515 (2019)
Step-flow growth in homoepitaxy of β-Ga2O3 (100)-The influence of the miscut direction and faceting. APL Materials 9.
Zeitschriftenartikel
21 (1), 013025 (2019)
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. New Journal of Physics 10.
Zeitschriftenartikel
122 (29), S. 16788 - 16794 (2018)
Structure and Electronic Properties of Transition-Metal/Mg Bimetallic Clusters at Realistic Temperatures and Oxygen Partial Pressures. The Journal of Physical Chemistry C 11.
Zeitschriftenartikel
20 (3), 033023 (2018)
First-principles supercell calculations of small polarons with proper account for long-range polarization effects. New Journal of Physics 12.
Zeitschriftenartikel
01 (07), 071601 (2017)
Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces. Physical Review Materials 13.
Zeitschriftenartikel
3, 46 (2017)
Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats. npj Computational Materials 14.
Zeitschriftenartikel
9 (18), S. 3597 - 3610 (2017)
Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling. ChemCatChem 15.
Zeitschriftenartikel
18 (4), S. 334 - 337 (2017)
CO Adsorption on GaPd—Unravelling the Chemical Bonding in Real Space. ChemPhysChem 16.
Zeitschriftenartikel
19 (2), 023017 (2017)
Learning physical descriptors for materials science by compressed sensing. New Journal of Physics 17.
Zeitschriftenartikel
120 (47), S. 26934 - 26944 (2016)
Ni Substitutional Defects in Bulk and at the (001) Surface of MgO from First-Principles Calculations. The Journal of Physical Chemistry C 18.
Zeitschriftenartikel
120 (43), S. 24724 - 24733 (2016)
CH2 Stabilized at Steps on Ru(0001) by Coadsorbates. The Journal of Physical Chemistry C 19.
Zeitschriftenartikel
18 (21), S. 14390 - 14400 (2016)
CO adsorption on the GaPd(̄1̄1̄1) surface: a comparative DFT study using different functionals. Physical Chemistry Chemical Physics 20.
Zeitschriftenartikel
120 (10), S. 5565 - 5576 (2016)
Interaction of Water with the CaO(001) Surface. The Journal of Physical Chemistry C