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Slow photoelectron velocity-map imaging of cryogenically cooled anions
Slow photoelectron velocity-map imaging spectroscopy of cryogenically cooled anions (cryo-
SEVI) is a powerful technique for elucidating the vibrational and electronic structure of …
SEVI) is a powerful technique for elucidating the vibrational and electronic structure of …
Unveiling the unconventional roles of methyl number on the ring-opening barrier in photocatalytic decomposition of benzene, toluene and o-xylene
The ring-opening reaction is the rate-determining step for photocatalytic decomposition of
aromatic VOCs with different methyl number. However, as a key challenge, the intrinsic …
aromatic VOCs with different methyl number. However, as a key challenge, the intrinsic …
Photocatalytic destruction of volatile aromatic compounds by platinized titanium dioxide in relation to the relative effect of the number of methyl groups on the benzene …
The photocatalytic destruction (PCD) of volatile organic compounds (VOC) into
environmentally benign compounds is one of the most ideal routes for the management of …
environmentally benign compounds is one of the most ideal routes for the management of …
Photochemistry of the pyruvate anion produces CO2, CO, CH3–, CH3, and a low energy electron
The photochemistry of pyruvic acid has attracted much scientific interest because it is
believed to play critical roles in atmospheric chemistry. However, under most …
believed to play critical roles in atmospheric chemistry. However, under most …
Encoding of vinylidene isomerization in its anion photoelectron spectrum
Vinylidene-acetylene isomerization is the prototypical example of a 1, 2-hydrogen shift, one
of the most important classes of isomerization reactions in organic chemistry. This reaction …
of the most important classes of isomerization reactions in organic chemistry. This reaction …
The Impact of Larger Basis Sets and Explicitly Correlated Coupled Cluster Theory on the Feller–Peterson–Dixon Composite Method
The degree of completeness in the one-particle expansion, which in most standard orbital–
based electronic structure methods involves atom-centered Gaussian basis functions, is …
based electronic structure methods involves atom-centered Gaussian basis functions, is …
Annihilating actinic photochemistry of the pyruvate anion by one and two water molecules
Photochemical behaviors of pyruvic acid in multiple phases have been extensively studied,
while those of its conjugate base, the pyruvate anion (CH3COCOO–, PA–) are less …
while those of its conjugate base, the pyruvate anion (CH3COCOO–, PA–) are less …
Methyl cation affinities of canonical organic functional groups
D Kadish, AD Mood, M Tavakoli… - The Journal of …, 2021 - ACS Publications
Methyl cation affinities are calculated for the canonical nucleophilic functional groups in
organic chemistry. These methyl cation affinities, calculated with a solvation model (MCA*) …
organic chemistry. These methyl cation affinities, calculated with a solvation model (MCA*) …
Photoelectron Spectrum and Energetics of the meta-Xylylene Diradical
M Steglich, VBF Custodis, AJ Trevitt… - Journal of the …, 2017 - ACS Publications
The meta-xylylene diradical m-C8H8 is a prototypical organic triplet that represents a
building block for organic molecule-based magnets and also serves as a model compound …
building block for organic molecule-based magnets and also serves as a model compound …
Application of a convergent, composite coupled cluster approach to bound state, adiabatic electron affinities in atoms and small molecules
D Feller - The Journal of Chemical Physics, 2016 - pubs.aip.org
Benchmark quality adiabatic electron affinities for a collection of atoms and small molecules
were obtained with the Feller-Peterson-Dixon composite coupled cluster theory method …
were obtained with the Feller-Peterson-Dixon composite coupled cluster theory method …