Chemistry & Biochemistry: Recent submissions
Now showing items 41-44 of 44
A generalized any-particle propagator theory: Prediction of proton affinities and acidity properties with the proton propagator
(2020-01-16)
We have recently extended the electron propagator theory to the treatment of any type of particle
using an Any-Particle Molecular Orbital (APMO) wavefunction as reference state. This approach,
called APMO/PT, has been ...
Highly accurate potential energy surface for the He-H-2 dimer
(2020-01-16)
A new highly accurate interaction potential is constructed for the He–H2 van der Waals complex. This
potential is fitted to 1900 ab initio energies computed at the very large-basis coupled-cluster level
and augmented by ...
Two-photon imaging of Zn2+ dynamics in mossy fiber boutons of adult hippocampal slices
(2020-01-16)
Mossy fiber termini in the hippocampus accumulate Zn2+, which is released with glutamate from synaptic vesicles upon neural excitation. Understanding the spatiotemporal regulation of mobile Zn2+ at the synaptic level is ...
Excitation energies, photoionization cross sections, and asymmetry parameters of the methyl and silyl radicals
(2020-01-16)
Vertical excitation energies of the methyl and silyl radicals were inferred from ab initio electron
propagator calculations on the electron affinities of CH3
+ and SiH3
+. Photoionization cross sections
and angular ...