Molecular mechanisms from reaction coordinate graph enabled multidimensional free energies illustrated on water dimer hydrogen bonding
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26982
Abstract: Computing the free energies of molecular mechanisms in multidimensional space relies on combinations of geometrically complex reaction coordinates. We show how a graph theory implementation reduces complexity, and illustrate this on the arrangements of hydrogen… read more here.
Keywords: reaction; molecular mechanisms; energy; water dimer ... See more keywords
Theoretical study on wetting behavior of B-SWNT: Effects of doping concentration
Sign Up to like & getrecommendations! Published in 2019 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2019.143798
Abstract: Abstract Wettability is a key property of single-walled carbon nanotubes (SWNTs), governed both by the chemical composition and geometrical microstructure of the contact surface. Wettability of SWNTs can be enhanced via doping with heteroatoms such… read more here.
Keywords: adsorption; water; doped swnts; dimer ... See more keywords
The water dimer II: Theoretical investigations
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.03.057
Abstract: Abstract As the archetype of aqueous hydrogen bonding, the water dimer has been extensively studied by both theory and experiment for nearly seven decades. In this article, we present a detailed chronological review of the… read more here.
Keywords: water; theoretical investigations; spectroscopy; dimer theoretical ... See more keywords
Steric Effect of a Capping Ligand on the Formation of Supramolecular Coordination Networks of Ni(II): Solid-State Entrapment of Cyclic Water Dimer
Sign Up to like & getrecommendations! Published in 2020 at "ACS Omega"
DOI: 10.1021/acsomega.0c03065
Abstract: Supramolecular dimer of water is the simplest of the small water clusters [(H2O)n, n = 2–10]. During the course of our work on supramolecular coordination networks of three-component systems (divalent metal ion, tridentate capping ligand,… read more here.
Keywords: methyl; water; dimer; supramolecular coordination ... See more keywords
Assessing the Experimental Hydrogen Bonding Energy of the Cyclic Water Dimer Transition State with a Cyclooctatetraene-Based Molecular Balance.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.2c06141
Abstract: We have conducted an experimental and computational study of cyclooctatetraene-1,4/1,6-dimethanol (1,4 and 1,6) as a molecular balance with the goal in mind to determine the otherwise inaccessible hydrogen bonding energy (HBE) of the cyclic water… read more here.
Keywords: cyclic water; hydrogen bonding; water; water dimer ... See more keywords
State-resolved infrared spectrum of the protonated water dimer: revisiting the characteristic proton transfer doublet peak
Sign Up to like & getrecommendations! Published in 2022 at "Chemical Science"
DOI: 10.1039/d2sc03189b
Abstract: The infrared (IR) spectra of protonated water clusters encode precise information on the dynamics and structure of the hydrated proton. However, the strong anharmonic coupling and quantum effects of these elusive species remain puzzling up… read more here.
Keywords: proton transfer; doublet peak; water; water dimer ... See more keywords