29 citations · 86 across the 6 of their papers we have counts for
12 papers
Elucidating atmospheric brown carbon -- Supplanting chemical intuition with exhaustive enumeration and machine learning
Enrico Tapavicza, Guido Falk von Rudorff, David O. De Haan +4
To unravel the structures of C12H12O7 isomers, identified as light-absorbing photooxidation products of syringol in atmospheric chamber experiments, we apply a graph-based molecule…
Dictionary of 140k GDB and ZINC derived AMONs
Bing Huang, O. Anatole von Lilienfeld
We present all {\bf A}mons for {\bf G}DB and {\bf Z}inc data-bases using no more than 7 non-hydrogen atoms (AGZ7)---a calculated organic chemistry building-block dictionary based o…
Large yet bounded: Spin gap ranges in carbenes
Max Schwilk, Diana N. Tahchieva, O. Anatole von Lilienfeld
Despite its relevance for chemistry, the electronic structure of free carbenes throughout chemical space has not yet been studied in a systematic manner. We explore a large and sys…
Quantum-chemistry-aided identification, synthesis and experimental validation of model systems for conformationally controlled reaction studies: Separation of the conformers of 2,3-dibromobuta-1,3-diene in the gas phase
Ardita Kilaj, Hong Gao, Diana Tahchieva +6
The Diels-Alder cycloaddition, in which a diene reacts with a dienophile to form a cyclic compound, counts among the most important tools in organic synthesis. Achieving a precise…
Atoms in molecules from alchemical perturbation density functional theory
Guido Falk von Rudorff, O. Anatole von Lilienfeld
Based on thermodynamic integration we introduce atoms in molecules (AIM) using the orbital-free framework of alchemical perturbation density functional theory (APDFT). Within APDFT…
Alchemical normal modes unify chemical space
Stijn Fias, K. Y. Samuel Chang, O. Anatole von Lilienfeld
In silico design of new molecules and materials with desirable quantum properties by high-throughput screening is a major challenge due to the high dimensionality of chemical space…