252 citations · 276 across the 8 of their papers we have counts for
11 papers · 1 filter
Data analytics accelerates the experimental discovery of new thermoelectric materials with extremely high figure of merit
Yaqiong Zhong, Xiaojuan Hu, Debalaya Sarker +6
Thermoelectric (TE) materials are among very few sustainable yet feasible energy solutions of present time. This huge promise of energy harvesting is contingent on identifying/desi…
Single-Atom Alloy Catalysts Designed by First-Principles Calculations and Artificial Intelligence
Zhong-Kang Han, Debalaya Sarker, Runhai Ouyang +2
Single-atom metal alloy catalysts (SAACs) have recently become a very active new frontier in catalysis research. The simultaneous optimization of both facile dissociation of reacta…
Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory
Svenja M. Janke, Mariana Rossi, Sergey V. Levchenko +3
The electronic properties of hybrid organic-inorganic semiconductor interfaces depend strongly on the alignment of the electronic carrier levels in the organic/inorganic components…
Beyond scaling relations for the description of catalytic materials
Mie Andersen, Sergey V. Levchenko, Matthias Scheffler +1
Computational screening for new and improved catalyst materials relies on accurate and low-cost predictions of key parameters such as adsorption energies. Here, we use recently dev…
Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations
Sergey V. Levchenko, Matthias Scheffler
We present a code-independent compact representation of one-electron wavefunctions and other volumetric data (electron density, electrostatic potential, etc.) produced by electroni…
Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H-Si(111)
Haiyuan Wang, Sergey V. Levchenko, Thorsten Schultz +3
Advances in hybrid organic/inorganic architectures for optoelectronics can be achieved by understanding how the atomic and electronic degrees of freedom cooperate or compete to yie…