Fate of Cadmium and Lead Nitrates in Water

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There is a remarkable wealth of thermodynamic information in freely accessible databases, the LSER database being a classical example. The LSER, or Abraham solvation parameter model, is a very successful predictive tool in a variety of applications in the ...

Nuclear magnetic resonance (NMR) chemical shifts are a direct probe of local atomic environments and can be used to determine the structure of solid materials. However, the substantial computational cost required to predict accurate chemical shifts is a ke ...

Molecular simulations and molecular docking are widely used tools to investigate ligand/target interactions and in drug design. High-performance computing (HPC) is boosting both the accuracy and predictive power of these approaches. With the advent of exas ...

The effect of water on the kinetics of oxymethylene dimethyl ether (OME) synthesis from dimethoxymethane (OME1) and trioxane (TRI) has been investigated in a combined kinetic and in situ infrared spectroscopy study. The kinetic study revealed that a water ...

The molecular dipole polarizability describes the tendency of a molecule to change its dipole moment in response to an applied electric field. This quantity governs key intra- and intermolecular interactions, such as induction and dispersion; plays a vital ...

Fate of Cadmium and Lead Nitrates in Water

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Linear Solvation-energy Relationships (lser) and Equation-of-state Thermodynamics: on the Extraction of Thermodynamic Information From the Lser Database

A Machine Learning Model of Chemical Shifts for Chemically and Structurally Diverse Molecular Solids

Expanding the boundaries of ligand-target modeling by exascale calculations

Water Inhibition of Oxymethylene Dimethyl Ether Synthesis over Zeolite H-Beta: A Combined Kinetic and in Situ ATR-IR Study

Accurate molecular polarizabilities with coupled cluster theory and machine learning