A Monte Carlo approach to study the effect of ions on the nucleation of sulfuric acid–water clusters
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27076
Abstract: The nucleation of sulfuric acid–water clusters is a significant contribution to the formation of aerosols as precursors of cloud condensation nuclei (CCN). Depending on the temperature, there is an interplay between the clustering of particles… read more here.
Keywords: nucleation; growth; sulfuric acid; water clusters ... See more keywords
Ring‐Stacking Water Clusters: Morphology and Stabilities
Sign Up to like & getrecommendations! Published in 2019 at "ChemistryOpen"
DOI: 10.1002/open.201800284
Abstract: Abstract The structures and interaction energies of water clusters with ring stacking motifs are studied by using ab initio calculations. The structures of the water clusters are constructed by stacking either single rings or multi‐rings… read more here.
Keywords: stacking water; water; ring stacking; morphology stabilities ... See more keywords
Ozone–Water Interaction Revisited Through [(O3)m···(H2O)n] Clusters
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Cluster Science"
DOI: 10.1007/s10876-017-1177-1
Abstract: Ozone–water clusters (O3)m···(H2O)n (n = 2, 4, 5, 8, 10 and m = 1–5) have been theoretically investigated using density functional theory, with appropriate correction for BSSE that allow the accurate calculation of binding energies and change in enthalpies… read more here.
Keywords: water; ozone water; water clusters; water interaction ... See more keywords
Effect of nano-confinement on the structure and properties of water clusters: An ab initio study
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Chemical Sciences"
DOI: 10.1007/s12039-019-1697-3
Abstract: An ab initio investigation on water clusters confined to armchair carbon nanotubes (CNT) with varying diameters has been performed using the density functional theory-based calculations. Different parameters have been investigated including structure, hydrogen bonding pattern… read more here.
Keywords: water; confinement; water molecules; water clusters ... See more keywords
Photoinduced hydrogen-transfer reactions in pyridine-water clusters: Insights from excited-state electronic-structure calculations
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2018.09.004
Abstract: Abstract Recent experiments have shown that photoexcited pyridine can abstract a hydrogen atom from a water molecule in pyridine-water clusters containing at least four water molecules. To explain these findings, we explored the electron-driven proton-transfer… read more here.
Keywords: state; pyridine; water; water clusters ... See more keywords
The structure of water
Sign Up to like & getrecommendations! Published in 2020 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2020.112514
Abstract: Abstract Images of water clusters have been reported recently. In this paper, the dynamics of water clusters when dissolving crystals of sodium chloride is studied under a microscope. Images of water clusters have two different… read more here.
Keywords: phase; water; structure water; water clusters ... See more keywords
Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00284
Abstract: The generalized energy-based fragmentation (GEBF) method has been applied to investigate relative energies of large water clusters (H2O)n (n = 32, 64) with the coupled-cluster singles and doubles with noniterative triple excitations (CCSD(T)) and second-order… read more here.
Keywords: energies large; water; relative energies; method ... See more keywords
Identifying Few-Molecule Water Clusters with High Precision on Au(111) Surface.
Sign Up to like & getrecommendations! Published in 2018 at "ACS nano"
DOI: 10.1021/acsnano.8b02264
Abstract: Revealing the nature of a hydrogen-bond network in water structures is one of the imperative objectives of science. With the use of a low-temperature scanning tunneling microscope, water clusters on a Au(111) surface were directly… read more here.
Keywords: molecule water; water; water clusters; 111 surface ... See more keywords
Water Clusters in Lignite and Desorption Energy Calculation by Density Functional Theory
Sign Up to like & getrecommendations! Published in 2019 at "ACS Omega"
DOI: 10.1021/acsomega.9b01417
Abstract: The interaction of water and hydrophilic sites with hydroxyl, carboxyl, and multiple oxygen-containing functional groups (OFGs) in lignite molecules was studied by density functional theory. The adsorption of water molecules on the lignite surface initially… read more here.
Keywords: density functional; energy; water; water molecules ... See more keywords
Formation of Exotic Networks of Water Clusters in Helium Droplets Facilitated by the Presence of Neon Atoms.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.7b00510
Abstract: Water clusters are formed in helium droplets via the sequential capture of monomers. One or two neon atoms are added to each droplet prior to the addition of water. The infrared spectrum of the droplet… read more here.
Keywords: formation exotic; water; water clusters; neon atoms ... See more keywords
Monitoring Water Clusters "Melt" Through Vibrational Spectroscopy.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.7b03143
Abstract: Characterizing structural and phase transformations of water at the molecular level is key to understanding a variety of multiphase processes ranging from ice nucleation in the atmosphere to hydration of biomolecules and wetting of solid… read more here.
Keywords: water; water clusters; spectroscopy; melt vibrational ... See more keywords