Influence of non-metallic atoms on the absorption of amphetamines on B12N12 nano-cages

Cl@Si20X20 cages: evaluation of encapsulation nature, structural rigidity, and 29Si-NMR patterns using relativistic DFT calculations

“…35 In addition, other cages can be evaluated to host anions. 70 Moreover, within the energy decomposition analysis (EDA) framework by Ziegler-Rauk, 41,71,72 DE int can be further dissected in several chemically meaningful terms:…”

Computational study of the interaction of the psychoactive amphetamine with 1,2-indanedione and 1,8-diazafluoren-9-one as fingerprinting reagents

“…The relative stabilities of each conformer are in agreement with those presented by Brause et al 35 and Bruni et al 36 The most stable conformer of AMP is in agreement with the experimental solid-state structure 36 and hence, was used for further computations like in similar studies whereby the authors investigated the interaction of AMP with potential sensors. 22,24,26,63,64 Subsequently, we used the optimised geometries of AMP, ALA, IND and DFO to generate their respective molecular electrostatic potential surface (MEP) maps. These maps as shown in Fig.…”