This study evaluated the influence of insecticides on gas exchange, chlorophyll content, vegetative and floral development, and plant quality of gerbera (Gerbera jamesonii Bolus ‘Festival Salmon’). Insecticides from five chemical classes were applied weekly at 1× or 4× their respective recommended concentration. The insecticides used were abamectin (Avid), acephate (Orthene), bifenthrin (Talsta...

•Autonomous acquisition of datapoints for reactive force field training•Neural nudged-elastic band•Neural molecular dynamics•Switching from entropic to thermodynamic intermediate in solvents with high polarity In silico elucidation reaction mechanisms using density functional theory (DFT) can explain and predict experimental observations. However, because the computational cost accurate DFT sim...

Two exhaustive topological analyses using the Electron Localisation Function (ELF) along the non-polar Diels-Alder reactions of 1,3-butadiene [J. Phys. Chem. A 107, 6014 (2003)] and cyclopentadiene [Org. Biomol. Chem. 8, 5495, (2010)] with ethylene established that the bonding changes along these reactions are non-concerted. Herein, the ELF bonding changes along the intramolecular Diels-Alder r...