843 citations · 3.7k across the 35 of their papers we have counts for
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First-principles molecular structure search with a genetic algorithm
Adriana Supady, Volker Blum, Carsten Baldauf
The identification of low-energy conformers for a given molecule is a fundamental problem in computational chemistry and cheminformatics. We assess here a conformer search that emp…
First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids
Matti Ropo, Markus Schneider, Carsten Baldauf +1
We present a structural data set of the 20 proteinogenic amino acids and their amino-methylated and acetylated (capped) dipeptides. Different protonation states of the backbone (un…
Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the (33)-3C-SiC() reconstruction
Lydia Nemec, Florian Lazarevic, Patrick Rinke +2
We address the stability of the surface phases that occur on the C-side of 3C-SiC() at the onset of graphene formation. In this growth range, experimental…
Length Dependence of Ionization Potentials of Trans-Acetylenes: Internally-Consistent DFT/GW Approach
Max Pinheiro, Marilia J. Caldas, Patrick Rinke +2
We follow the evolution of the Ionization Potential (IP) for the paradigmatic quasi-one-dimensional trans-acetylene family of conjugated molecules, from short to long oligomers and…