Peer-reviewed Articles

103 downloads
228 views

Background The generalized ensemble approach with the molecular dynamics (MD) method has been widely utilized. This approach usually has two features. (i) A bias potential, whose strength is replaced during a simulation, is applied. (ii) Sampling can be performed...

["Theoretical and Computational Chemistry"]
doi:10.7717/peerj-pchem.4
56 downloads
168 views

The liquid-vacuum interface of molten alkali carbonate salts is studied with molecular dynamics simulations. Three salts comprised of LixNayKzCO3 near their respective eutectic concentrations are considered to understand the distribution of ions relative to a liquid-vacuum...

["Theoretical and Computational Chemistry","Surfaces and Interfaces","Thermodynamics and Statistical Mechanics"]
doi:10.7717/peerj-pchem.3
54 downloads
287 views

There is abundant theoretical evidence indicating that a mirror image of Protein A may occur during the protein folding process. However, as to whether such mirror image exists in solution is an unsolved issue. Here we provide outline of an experimental design...

["Theoretical and Computational Chemistry","Biophysical Chemistry"]
doi:10.7717/peerj-pchem.2
70 downloads
185 views

The effect of the repetition rate of femtosecond laser pulses on the two-photon absorption and nonlinear refraction of pure organic liquids is presented using the conventional Z-scan technique. Such a study provides a way to determine the nature of light-matter...

["Spectroscopy","Physical Chemistry (other)"]
doi:10.7717/peerj-pchem.1

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