Modeling and spectral simulation of formic acid dimer in Ar matrix using ONIOM calculations
Sign Up to like & getrecommendations! Published in 2019 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2019.06.005
Abstract: Abstract The supermolecule approach has been used to model molecules embedded in a solid argon matrix. The interaction between the guest and the host atoms in the first solvation shell (FSS) are evaluated using density… read more here.
Keywords: using oniom; formic acid; matrix; oniom calculations ... See more keywords
Behavior of Multi-HBs in Acetic Acid Dimer and Related Species: QTAIM Dual Functional Analysis Employing Perturbed Structures Generated Using Coordinates from Compliance Force Constants
Sign Up to like & getrecommendations! Published in 2019 at "Bulletin of the Chemical Society of Japan"
DOI: 10.1246/bcsj.20180186
Abstract: The dynamic and static nature of each hydrogen bond (HB) in acetic acid dimer (1), acetamide dimer (2a), thio- and seleno-derivatives of 2a (2b and 2c, respectively), and acetic acid–acetamide mixe... read more here.
Keywords: acid dimer; multi hbs; acetic acid; hbs acetic ... See more keywords
Atmospheric Sulfuric Acid Dimer Formation in a Polluted Environment
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Environmental Research and Public Health"
DOI: 10.3390/ijerph19116848
Abstract: New particle formation (NPF) contributes significantly to atmospheric particle number concentrations and cloud condensation nuclei (CCN). In sulfur-rich environments, field measurements have shown that sulfuric acid dimer formation is likely the critical step in NPF.… read more here.
Keywords: dimer formation; dimer; acid dimer; formation ... See more keywords