The Staggered Mesh Method: Accurate Exact Exchange Toward the Thermodynamic Limit for Solids.

In periodic systems, the Hartree-Fock (HF) exchange energy exhibits the slowest convergence of all HF energy components as the system size approaches the thermodynamic limit. We demonstrate that the recently proposed staggered mesh method for Fock exchange energy [Xing, Li, and Lin, Math. Comp.

Toward Efficient Direct Dynamics Studies of Chemical Reactions: A Novel Matrix Completion Algorithm.

This paper describes the development and testing of a polynomial variety-based matrix completion (PVMC) algorithm. Our goal is to reduce computational effort associated with reaction rate coefficient calculations using variational transition state theory with multidimensional tunneling (VTST-MT). The algorithm recovers eigenvalues of quantum mechanical Hessians constituting the minimum energy path (MEP) of a reaction using only a small sample of the information, by leveraging underlying properties of these eigenvalues.

A matrix completion algorithm for efficient calculation of quantum and variational effects in chemical reactions.

This work examines the viability of matrix completion methods as cost-effective alternatives to full nuclear Hessians for calculating quantum and variational effects in chemical reactions. The harmonic variety-based matrix completion (HVMC) algorithm, developed in a previous study [S. J.

Kinetics and mechanistic details of bulk ZnO dissolution using a thiol-imidazole system.

Oxide dissolution is important for metal extraction from ores and has become an attractive route for the preparation of inks for thin film solution deposition; however, oxide dissolution is often kinetically challenging. While binary "alkahest" systems comprised of thiols and -donor species, such as amines, are known to dissolve a wide range of oxides, the mechanism of dissolution and identity of the resulting solute(s) remain unstudied. Here, we demonstrate facile dissolution of both bulk synthetic and natural mineral ZnO samples using an "alkahest" that operates reaction with thiophenol and 1-methylimidazole (MeIm) to give a single, pseudotetrahedral Zn(SPh)(MeIm) molecular solute identified by X-ray crystallography.

A matrix completion algorithm to recover modes orthogonal to the minimum energy path in chemical reactions.

Structured statistical methods are promising for recovering or completing information from noisy and incomplete data with high fidelity. In particular, matrix completion exploits underlying structural properties such as rank or sparsity. Our objective is to employ matrix completion to reduce computational effort associated with the calculation of multiple quantum chemical Hessians, which are necessary for identification of temperature-dependent free energy maxima under canonical variational transition state theory (VTST).