Browsing Chemistry & Biochemistry by Issue Date
Now showing items 21-40 of 44
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) ...
On the accuracy of explicitly correlated coupled-cluster interaction energies - have orbital results been beaten yet?
(2020-08-20)
The basis set convergence of weak interaction energies for dimers of noble gases helium through
krypton is studied for six variants of the explicitly correlated, frozen geminal coupled-cluster singles, doubles, and ...
Communication: Water activation and splitting by single metal-atom anions
(2020-06-25)
We report experimental and computational results pertaining to the activation and splitting of single water molecules by single atomic platinum anions. The anion photoelectron spectra of [Pt(H2O)](-), formed under different ...
Data for: Effect of local chain ordering on macroscopic charge mobility in chemically doped P3HT
(2025-08-18)
Charge carrier mobility is a key factor underlying the performance of conjugated polymers as conductive materials for flexible and lightweight electronics. Chemical doping is typically used to improve polymer conductivity ...
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 ...
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 ...
Sequential addition of H2O, CH3OH, and NH3 to Al3O3-: A theoretical study
(2021-01-26)
Photoelectron spectra of two species, Al3O3(H2O)(2)(-) and Al3O3(CH3OH)(2)(-), that are produced by the addition of two water or methanol molecules to Al3O3- are interpreted with density-functional geometry optimizations ...
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 ...
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 ...
Electron binding energies and Dyson orbitals of Al(5)O(m)(-) (m=3,4,5) and Al(5)O(5)H(2)(-)
(2021-01-26)
Photoelectron spectra of Al5Om
− m=3–5 and of the anion produced by the dissociative adsorption
of a water molecule by Al5O4
− are interpreted with density-functional geometry optimizations and
electron-propagator ...
Double Rydberg anions with solvated ammonium kernels: Electron binding energies and Dyson orbitals
(2020-03-10)
Ab initio electron-propagator calculations on the electron detachment energies and associated Dyson orbitals of NnH3n+1- for n = 1-5 confirm the assignment of low-energy peaks in anion photoelectron spectra to double Rydberg ...
Assessment of transition operator reference states in electron propagator calculations
(2021-01-26)
The transition operator method combined with second-order, self-energy corrections to the electron
propagator TOEP2 may be used to calculate valence and core-electron binding energies. This
method is tested on a set of ...
Integral approximations in ab initio, electron propagator calculations
(2021-01-26)
Treatments of interelectronic repulsion that avoid four-center integrals have been incorporated in ab
initio, electron-propagator calculations with diagonal self-energy matrices. Whereas the formal
scaling of arithmetic ...
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 ...
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 ...
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 ...
Surface Green’s function calculations: A nonrecursive scheme with an infinite number of principal layers
(2021-01-26)
A novel computational method for a surface Green’s function matrix is introduced for the
calculation of electrical current in molecular wires. The proposed nonrecursive approach includes an
infinite number of principal ...
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 ...