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Assignment of photoelectron spectra of halide–water clusters: Contrasting patterns of delocalization in Dyson orbitals
(2020-01-16)
Ab initio electron propagator calculations in various self-energy approximations provide accurate
assignments of peaks observed in the photoelectron spectra of complexes that comprise a fluoride
or chloride anion and two ...
Cluster perturbation theory. II. Excitation energies for a coupled cluster target state
(2020-05-07)
In cluster perturbation (CP) theory, we consider a target excitation space relative to a Hartree-Fock state and partition the target excitation space into a parent excitation space and an auxiliary excitation space. The ...
Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies
(2020-05-07)
The cluster perturbation series, CPS(D), for coupled cluster singles and doubles excitation energies is considered. It is demonstrated that the second-order model CPS(D-2) is identical to the configuration interaction ...
A Remodeled Protein Arginine Methyltransferase 1 (PRMT1) Generates Symmetric Dimethylarginine
(2020-07-24)
Protein arginine methylation is emerging as a significant post-translational modification involved in various cell processes and human diseases. As the major arginine methylation enzyme, protein arginine methyltransferase ...
Subunit D of RNA Polymerase from Methanosarcina acetivorans Contains Two Oxygen-labile [4Fe-4S] Clusters IMPLICATIONS FOR OXIDANT-DEPENDENT REGULATION OF TRANSCRIPTION
(2020-08-20)
Subunit D of multisubunit RNA polymerase from many species of archaea is predicted to bind one to two iron-sulfur (Fe-S) clusters, the function of which is unknown. A survey of encoded subunit D in the genomes of sequenced ...
Eukaryotic N-Glycosylation Occurs via the Membrane-anchored C-terminal Domain of the Stt3p Subunit of Oligosaccharyltransferase
(2020-07-24)
N-Glycosylation is an essential and highly conserved protein
modification. In eukaryotes, it is catalyzed by a multisubunit
membrane-associated enzyme, oligosaccharyltransferase (OT).
We report the high resolution ...
Second-order, two-electron Dyson propagator theory: Comparisons for vertical double ionization potentials
(2021-01-26)
The second-order, two-electron Dyson propagator is derived using superoperator theory with a
spin-adapted formulation. To include certain ladder diagrams to all orders, the shifted-denominator
SD2 approximation is made. ...
Quasiparticle virtual orbitals in electron propagator calculations
(2021-01-26)
The computational limits of accurate electron propagator methods for the calculation of electron
binding energies of large molecules are usually determined by the rank of the virtual orbital space.
Electron density ...
Efficient evaluation of analytic Fukui functions
(2021-01-26)
An efficient method for the analytic evaluation of Fukui functions is proposed. Working equations
are derived and numerical results are used to validate the method on medium size set of molecules.
In addition to the ...