In comparison, the poorly-determined partial-correlation parameter η makes the fitted line-narrowing parameters less reliable.doi:10.1016/j.jms.2021.111480Dong LiRuimin GuoHewei DongJournal of Molecular Spectroscopy
submitted.} database is now officially releasedfootnote{Many spectroscopists and atmospheric scientists worldwide have contributed data to the database or provided invaluable validations.}._x000d_Plethora of experimental and theoretical molecular spectroscopic data were collected, evaluated and vetted ...
By controlling the CO2 stimulation levels, one can modulate the size, shape, and morphology of the polymer aggregates, which is conducive to understanding the stimuli-triggered dynamic reshaping process of polymer assemblies in aqueous solution....
Benzene under high pressure: a story of molecular crystals transforming to saturated networks, with a possible intermediate metallic phase. In a theoretical study, benzene is compressed up to 300 GPa. The transformations found between molecular phases generally match the experimental findings i... Wen...
The equation accounts for the shape of the molecules, general dispersive interactions (i.e., which also depend on the molecular shape) and finally, directional hydrogen bonding and/or polar interactions. The physical meaning of these parameters even allows, in some situations, to transfer some of...
To validate the inferred H-bonding interaction between IL and CN in IL/Co-bCN, a simplified IL/CN model was set up by the molecular dynamics (MD) simulation. The simulation results reveal that the IL/CN system is stable (Supplementary Fig.9a–d). The H-atoms bonding to C2, C4, and ...
Molecular and Cellular Features of Aquaporin Expression 1. Plant Physiol 139:790–805 Article CAS PubMed PubMed Central Google Scholar Boursiac Y, Boudet J, Postaire O, Luu DT, Tournaire-Roux C, Maurel C (2008) Stimulus-induced downregulation of root water transport involves reactive oxygen ...
Dependence of intramolecular vibrational relaxation on central atom substitution: .nu.1 and 2.nu.1 molecular beam optothermal spectra of 3,3-dimethyl-1-but... Using the optothermal detection method for molecular beam infrared spectroscopy, we have measured, with rotational resolution, the fundamental...
The novelty of our model is that in addition to the volume fractions, it incorporates previously published reports on the dimensions of the protofibrils and their aggregates to formulate a more appropriate shape rather than mere spheres. The net result is that the diffusion coefficient which is ...
Ab initio molecular dynamics simulation of the liquid metal amorphous semiconductor transition in germanium. Phys. Rev. B 49, 14251–14269 (1994). Kresse, G. & Furthmuller, J. Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput....