We test our meta-molecular dynamics (MD) based approach for finding low-barrier (<30 kcal/mol) reactions on uni- and bimolecular extracted from the barrier dataset developed by Grambow, Pattanaik & Green (2020). For unimolecular meta-MD simulations identify 25 of 26 products found (2020), while subsequent semiempirical screening eliminates an additional four due to overestimation reactio...

To understand reaction kinetics in capillaries, pores, and tubules, we performed Monte Carlo simulations of random walk based exploration volumes and bimolecular A + A and A + B reactions on baguette-like lattices. The emphasis is on the scaling of the dimensional crossover times with tube width. We find that the exponents range between 1 and 4, i.e., that the global information propagates eith...

Transition metal compounds are well documented to have diverse applications such as in catalysis, light-emitting materials and therapeutics. In the areas of photocatalysis and photodynamic therapy, metal compounds of heavy transition metals are highly sought after because they can give rise to triplet excited states upon photoexcitation. The long lifetimes (more than 1 μs) of the triplet states...

Biotin protein ligases catalyze specific covalent linkage of the coenzyme biotin to biotin-dependent carboxylases. The reaction proceeds in two steps, including synthesis of an adenylated intermediate followed by biotin transfer to the carboxylase substrate. In this work specificity in the transfer reaction was investigated using single turnover stopped-flow and quench-flow assays. Cognate and ...

In recent years many efforts have been made aiming to define the conditions of the reaction of substitution which lead to inversion of configuration (Walden inversion). The investigations in this direction of Polanyi et al.,’ of Olson,2 of Hughes, Ingold, et aL3 are most outstanding. Polanyi et al. and Olson came to the conclusion that all reactions of substitution by a negative group or ion ar...

Bimolecular charge carrier recombination has been clarified in bulk-heterojunction solar cells based on a blend of regioregular poly(3-hexylthiophene) and 1-(3-methoxycarbonyl)propyl-1-phenyl-[6,6]-methanofullerene using the time-of-flight method. We show how bimolecular recombination influences the charge carrier transport, how it limits the efficiency of low-mobility solar cells, and how to e...

In this paper, ab initio calculations were performed on the ternary complex formed by HB(CO)2, XCN (X = Cl, Br) and YF (Y = Li, H, Cl). In these complexes boron act as a non-classical electron donor to form a unconventional halogen bond. The cooperative effect between the B•••X halogen bond and lithium/hydrogen/halogen bond was investigated. The calculated results show that the B•••X and N•••Y ...

Transported chemical reactions in unsaturated porous media are relevant to environmental and industrial applications. Continuum scale models based on equivalent parameters derived from analogy with saturated conditions cannot appropriately account for incomplete mixing. It is also unclear how the third dimension controls mixing reactions. We obtain three-dimensional (3D) images by magnetic reso...