Search

Electrochemical double-layer capacitors (EDLCs) are robust, high-power, and fast-charging energy storage devices. Rational design of novel electrolyte materials could further improve the performance of EDLCs. Computational methods offer immense scope in aiding the development of such materials. Trends in experimentally observed operative voltages nevertheless remain difficult to predict and understand. We discuss here the intriguing case of adiponitrile (ADN) versus 2-methyl-glutaronitrile (2MGN) based electrolytes, which result in very different operative voltages in EDLCs despite structural similarity. As a preliminary step, bulk electrolyte effects on electrochemical stability are investigated by ab initio molecular dynamics (AIMD) and static, cluster-based quantum chemistry calculations.

This special collection presents original research articles and reviews that are connected to the multifaceted and rich chemistry of water. These works serve as an illustration of how, despite its apparent simplicity and ubiquity, water continues to be at the center of scientific exploration from a wide range of perspectives and employing the toolbox of modern‐day chemistry. [ABSTRACT FROM AUTHOR]

A vibrational analysis of 2-fold hydrogen bonds between an isophthalic amide donor and different acceptors is described. The results have indicated that the pronounced blue shift of the C-H stretch mode is basically caused by the fact that the acceptor is fixed directly above this group due to the 2-fold hydrogen bond.

The idea of detecting a hydrogen bond solely on one single quantum chemically determined descriptor is extended. It is demonstrated that a classification according to acceptor atoms of the hydrogen-bonded complexes can give more accurate results.

Vertical and adiabatic excitations of the s-tetrazine molecule, small clusters with water molecules and a single s-tetrazine molecule within 60 water molecules using periodic boundary conditions is studied. They achieved a consistent description of s-tetrazine from the isolated molecule to full solvation in water.

The way in which the standard population analysis can be utilized for a semiquantitative analysis of intermolecular interactions is presented. The report stated that the ability to extract additional information on the system from its electronic structure was offered by increasing availability of wave functions for large many-atom systems in molecular dynamics simulations-either in CPMD simulations or in single-point calculations on MD snapshots.

The first-principles molecular dynamics simulations of the alanine hydration was carried out to test the validity of the cluster ansatz approach and the continuum model approach. Sufficient convergence of the cluster ansatz approach is observed for either of the two solvent shells around the polar groups and one solvent shell around the apolar groups or two solvent shells around the polar groups surrounded by a dielectric continuum.

[Hbet][Tf2N] is a versatile task-specific ionic liquid that could be used for the selective solubilization of metal oxides and metal salts. The concept of solubilizing metal oxides in a task-specific ionic liquid is based on the presence of acidic functional groups in the ionic liquid.

The properties of isolated AlCl3 clusters and the bulk system were investigated by means of static and dynamic electronic structure calculations and Car-Parrinello simulations. Important structure motifs with the edge connectivity dominant in a dimer and the corner connectivity dominant in a trimer were found and dimers were the most abundant species but trimers, tetramers, and pentamers were also present and a small percentage of corner connectivity was present that might be attributed to the most stable corner-connected cluster, the trimer.

Aromaticity and homoaromaticity of a parent barbaralane and a tetraphosphabarbaralane of C2-symmetry are visualized by means of three-dimensional nucleus-independent chemical shift (NICS) maps. The characteristic response properties of the electronic structure of these molecules are highlighted.