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The "Simple" Photochemistry of Thiophene
Data supporting the calculations in the paper. These include the input and operator files for the Quantics program to run ML- MCTDH simulations of the absorption spectrum of... -
High-throughput thiophene adsorption calculations on bimetallic surfaces
We present a large dataset of density functional theory calculations of thiophene (C4H4S) adsorbed on metallic and bimetallic (100) surfaces performed in Quantum Espresso. In... -
The quest for attractive divalent sulfur - oxygen interactions
Weak nonbonded interactions between a divalent sulfur and an oxygen atom have attracted growing interest because of their roles in determining the structure and the biological...
