Fast estimation of sigma profiles for high-throughput screening Thermodynamic properties of liquids and solutions can now be very quickly predicted, through fast approximations of sigma profiles through SMILES strings or xyz coordinates. These new fast...
New and improved COSMO-RS parameters for CO2 solubility in ionic liquids In a recent Green Energy & Environment publication Lei and coworkers present a reparametrization of COSMO-RS parameters for ionic liquids within the ADF framework....
In a recent Science paper the Gaunt group reports facile access to β-lactams via palladium-catalyzed coupling of aliphatic amines and carbon monoxide. The scope of the reaction is remarkably broad; over 40 substrates are illustrated, bearing a...
Reactive molecular dynamics simulations (ReaxFF) and X-ray photoelectron spectroscopy were used to investigate both the bulk and the surface distribution of cysteine species in aqueous solution. Experimentally, the protonation state of cysteine, which in water...
The recent cover story of Chemistry Open pursues the origin of the strong hydrogen bonds in Watson-Crick base pairs. While the commonly held theory of resonance-assisted hydrogen bonding underlying this hydrogen bond strengthening has been...
Nanopore DNA sequencing via transverse current offers a number of advantages with respect to current technologies, however, the base calling error rates are still too high. The source of noise has to be understood in...
Due to cooperative effects, the total hydrogen-bond energy in guanine quartets is more stabilizing than four times the bond energy of a single guanine pair (see previous highlight). Based upon the similar bonding mechanism of...
In a recent Chemical Reviews paper researchers from the Beijing University of Chemical Technology have reviewed various models for predicting solubility of gases in ionic liquids (ILs), with a focus on CO2. The predictions of...
Xiong, Sandler, and Burnett (Chemical Engineering, University of Delaware) recently reported a new COSMO-SAC-2013 model, with parameters also available for the COSMO-RS implementation in ADF. With a single set of universal parameters, COSMO-SAC-2013 provides higher accuracy than previous...
Accurate modeling of chemical reactions in realistic aqueous environments calls for an efficient multi-scale quantum mechanical/molecular mechanical (QM/MM) approach. However, since solvent molecules diffuse in and out of the region of interest, new adaptive approaches...