Backbone-controlled LUMO energy induces intramolecular C–H activation in ortho-bis-9-borafluorene-substituted phenyl and o-carboranyl compounds leading to …
J Krebs, A Häfner, S Fuchs, X Guo, F Rauch… - Chemical …, 2022 - pubs.rsc.org
The choice of backbone linker for two ortho-bis-(9-borafluorene) s has a great influence on
the LUMO located at the boron centers and, therefore, the reactivity of the respective …
the LUMO located at the boron centers and, therefore, the reactivity of the respective …
Black Bioinks from Superstructured Carbonized Lignin Particles
A renewable source of carbon black is introduced by the processing of lignin from agro‐
forestry residues. Lignin side streams are converted into spherical particles by direct …
forestry residues. Lignin side streams are converted into spherical particles by direct …
Predicting the HOMO-LUMO gap of benzenoid polycyclic hydrocarbons via interpretable machine learning
While the experimental investigations and quantum chemistry methods have made
significant progress on the exploration of electronic properties of benzenoid polycyclic …
significant progress on the exploration of electronic properties of benzenoid polycyclic …
PAH335–A diverse database of highly accurate CCSD (T) isomerization energies of 335 polycyclic aromatic hydrocarbons
We obtain CCSD (T) isomerization energies for 335 polycyclic aromatic hydrocarbons by
means of the G4 (MP2) thermochemical protocol. We use this large and diverse dataset of …
means of the G4 (MP2) thermochemical protocol. We use this large and diverse dataset of …
Morphology and electronic properties of incipient soot by scanning tunneling microscopy and spectroscopy
Soot nucleation is one of the most complex and debated steps of the soot formation process
in combustion. In this work, we used scanning tunneling microscopy (STM) and …
in combustion. In this work, we used scanning tunneling microscopy (STM) and …
Mechanistic Implications of the Varying Susceptibility of PAHs to Pyro-Catalytic Treatment as a Function of Their Ionization Potential and Hydrophobicity
SB Denison, P Jin, K Zygourakis… - Environmental …, 2024 - ACS Publications
Transition metal catalysts in soil constituents (eg, clays) can significantly decrease the
pyrolytic treatment temperature and energy requirements for efficient removal of polycyclic …
pyrolytic treatment temperature and energy requirements for efficient removal of polycyclic …
Optical properties of polycyclic aromatic hydrocarbon clusters with oxygenated substitutions: A theoretical analysis
The introduction of functional groups at high coverage levels can have significant impacts on
the band structures of polycyclic aromatic hydrocarbon (PAH) clusters. The HOMO–LUMO …
the band structures of polycyclic aromatic hydrocarbon (PAH) clusters. The HOMO–LUMO …
Synthesis, computational drug likeness, DFT studies and in vitro biological activity evaluation of some heteronuclear complexes of functionalized (E)‐2‐(butan‐2 …
The dinuclear complexes of Schiff bases possess interesting structures and activity
spectrum. Five mixed metal complexes of 2‐butanone thiosemicarbazone were prepared …
spectrum. Five mixed metal complexes of 2‐butanone thiosemicarbazone were prepared …
Light-Induced EPR Study of Polymorphic Acene-Stipulated Transition in P3DDT:PC61BM Composite
VI Krinichnyi, EI Yudanova… - The Journal of Physical …, 2022 - ACS Publications
We report the light-induced electron paramagnetic resonance (LEPR) and optics study of
spin charge carriers initiated by light photons with the energy of 1.34–4.52 eV in the initial …
spin charge carriers initiated by light photons with the energy of 1.34–4.52 eV in the initial …
Heterogeneous Reaction of Gaseous Mercuric Chloride with Atmospherically Relevant Organic Films
AF Khalizov, N Mao - ACS Earth and Space Chemistry, 2023 - ACS Publications
Uptake by atmospheric aerosols is an important step in the deposition and photoreduction of
gaseous oxidized mercury (GOM). The aerosols contain a broad range of inorganic and …
gaseous oxidized mercury (GOM). The aerosols contain a broad range of inorganic and …