Browsing Chemistry & Biochemistry by Issue Date
Now showing items 21-40 of 41
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 ...
Electron propagator calculations on C-60 and C-70 photoelectron spectra
(2021-01-26)
Vertical ionization energies of C60 and C70 fullerenes are calculated with semidirect implementations
of electron propagator methods and a triple- plus polarization basis set. These predictions are in
close agreement ...
Platinum, gold, and silver standards of intermolecular interaction energy calculations
(2020-03-10)
High-accuracy noncovalent interaction energies are indispensable as data points for potential energy surfaces and as benchmark values for improving and testing more approximate approaches. The preferred algorithm (the gold ...
Spin splittings from first-order symmetry-adapted perturbation theory without single-exchange approximation
(2020-05-20)
The recently proposed spin-flip symmetry-adapted perturbation theory (SF-SAPT) first-order exchange energy [Patkowski et al., J. Chem. Phys. 148, 164110 (2018)] enables the standard open-shell SAPT approach to treat arbitrary ...
Cluster perturbation theory. I. Theoretical foundation for a coupled cluster target state and ground-state energies
(2020-05-20)
We introduce a new class of perturbation models-the cluster perturbation (CP) models-where the major drawbacks of Moller-Plesset perturbation theory and coupled cluster perturbation theory have been eliminated. In CP theory, ...
Cluster perturbation theory. IV. Convergence of cluster perturbation series for energies and molecular properties
(2020-05-20)
The theoretical foundation has been developed for establishing whether cluster perturbation (CP) series for the energy, molecular properties, and excitation energies are convergent or divergent and for using a two-state ...
Delocalized water and fluoride contributions to Dyson orbitals for electron detachment from the hydrated fluoride anion
(2021-01-26)
The experimental vertical electron detachment energy VEDE of aqueous fluoride, F− H2O , is
approximately 9.8 eV, but spectral assignment is complicated by interference between F− 2p and
H2O 1b1 orbitals. The electronic ...
Electron propagator and coupled-cluster calculations on the photoelectron spectra of thiouracil and dithiouracil anions
(2021-01-26)
Electron affinities, vertical electron detachment energies, and isomerization energies of 4-thiouracil, 2-thiouracil, and 2,4-dithiouracil and their valence anions have been calculated with ab initio electron propagator ...
The interaction-induced dipole of H-2-H: New ab initio results and spherical tensor analysis
(2020-04-08)
We present numerical results for the dipole induced by interactions between a hydrogen molecule and a hydrogen atom, obtained from finite-field calculations in an aug-cc-pV5Z basis at the unrestricted coupled-cluster level ...
Cluster perturbation theory. V. Theoretical foundation for cluster linear target states
(2020-05-20)
Cluster perturbation (CP) theory was developed in Paper I [F. Pawlowski et al., J. Chem. Phys. 150, 134108 (2019)] for a coupled cluster (CC) target state and is extended in this paper to comprehend a cluster linear (CL) ...
Accurate virial coefficients of gaseous krypton from state-of-the-art ab initio potential and polarizability of the krypton dimer
(2020-06-25)
We have developed a new krypton-krypton interaction-induced isotropic dipole polarizability curve based on high-level ab initio methods. The determination was carried out using the coupled-cluster singles and doubles plus ...