Optical linear and nonlinear spectroscopy is the preferred method for studying the interaction between a solute molecule and its surrounding solvent in liquids because photons are minimally intrusive ...

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In this review, we briefly describe a theoretical discussion of protein folding, presenting the relative contribution of the hydrophobic effect versus the stabilization of proteins via direct surface ...

Advanced track structure codes excel as state-of-the-art tools to low-scale dosimetric models: the rational evolution for a cell-like scenario is detailed within a microsecond of an ion collision, ...

Computational simulations, akin to wetlab experimentation, are subject to statistical fluctuations. Assessing the magnitude of these fluctuations, that is, assigning uncertainties to the computed ...

We performed ab initio molecular dynamics simulation of a nitrite ion in water to investigate the structural and dynamical properties of its hydration shell. The nitrite ion is found to exhibit strong ...

Solution crystallization is a widely used technique to grow crystalline materials such as pharmaceuticals, agrochemicals, catalysts, semiconductors, and metal–organic frameworks. The highly ...

The structural and dynamical nature of hydration shells of the carbonate ion in water is investigated through ab initio molecular dynamics simulation. The anisotropic solvation shell structure of the ...

Why do ice cubes float in cooling summer drinks, rather than sinking? The simplest answer is because ice is less dense than water, but scientists have been unable to provide a precise theoretical ...

Quantum chemistry studies of ethylene carbonate (EC) and dimethyl carbonate (DMC) complexes with Li+ and LiPF6 have been conducted. We found that Li+ complexation significantly stabilizes the highly ...