29 citations · 162 across the 15 of their papers we have counts for
3 papers · 1 filter
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…