Ionic liquids from Car-Parrinello simulations, part I: Liquid AlCl3

Article Abstract:

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.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Aluminum Chloride, Electric properties, Ionic solutions

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Molecular dynamics simulation of liquid water: Hybrid density functionals

Article Abstract:

Water, although being the most abundant liquid on the planet, is certainly the least understood because of its anomalously high dipole moment and polarizability, in addition to its self-dissociation capability, which makes this liquid a challenge from the point of view of theory. The structure, dynamical and electronic properties of liquid water utilizing hybrid density functionals were tested within the plane wave framework of first-principles molecular dynamics simulations.

Science & research, Research, Molecular dynamics, Water chemistry, Polarization (Light)

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QM/MM metadynamics study of the direct decarboxylation mechanism for orotidine-5'-monophosphate decarboxylase using two different QM regions: acceleration too small to explain rate of enzyme catalysis

Article Abstract:

A mixed quantum mechanical/molecular mechanical (QM/MM) dynamics simulations are used for examining the direct decarboxylation mechanism. The QM/MM calculations have shown that the size of the QM region has a dramatic effect on the calculated reaction barrier.

Quantum theory, Quantum mechanics, Mechanical properties, Decarboxylases, Structure, Carboxylation

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