Browsing Chemistry & Biochemistry by Issue Date

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Eukaryotic N-Glycosylation Occurs via the Membrane-anchored C-terminal Domain of the Stt3p Subunit of Oligosaccharyltransferase

Huang, Chengdong; Bhaskaran, Rajagopalan; Mohanty, Smita (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 ...

Nickel(II) Complexes with Covalently Attached Quinols Rely on Ligand-Derived Redox Couples to Catalyze Superoxide Dismutation

Boothe, Robert; Oppelt, Julian; Franke, Alicja; Moore, Jamonica L.; Kellner, Ina; Awalah, Akudo L.; Bradford, Alisabeth; Obisesan, Segun V.; Schwartz, Dean D.; Ivanović-Burmazović, Ivana; Goldsmith, Christian R.; Squarcina, Andrea; Zahl, Achim; Senft, Laura; https://orcid.org/0000-0001-7293-1267 (2025-12-03)

Although nickel is found in the active sites of a class of superoxide dismutase (SOD), nickel complexes with non-peptidic ligands normally do not catalyze superoxide degradation, and none has displayed activity comparable ...

OH3- and O2H5- double Rydberg anions: Predictions and comparisons with NH4- and N2H7-

Melin, Junia; Ortiz, J.V. (2021-01-26)

A low barrier in the reaction pathway between the double Rydberg isomer of OH3 − and a hydride-water complex indicates that the former species is more difficult to isolate and characterize through anion photoelectron ...

Quasiparticle virtual orbitals in electron propagator calculations

Flores-Moreno, Roberto; Ortiz, J.V. (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 ...

Electron propagator calculations on C-60 and C-70 photoelectron spectra

Zakrzewski, V. G.; Dolgounitcheva, O.; Ortiz, J.V. (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 ...

Dependence of the multipole moments, static polarizabilities, and static hyperpolarizabilities of the hydrogen molecule on the H-H separation in the ground singlet state

Miliordos, Evangelos; Hunt, Katharine L. C.; https://orcid.org/0000-0003-3471-7133 (2020-06-25)

In this work, we provide values for the quadrupole moment Theta, the hexadecapole moment Phi, the dipole polarizability alpha, the quadrupole polarizability C, the dipole-octopole polarizability E, the second dipole ...

Second-order, two-electron Dyson propagator theory: Comparisons for vertical double ionization potentials

Ida, T.; Ortiz, J.V. (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. ...

First-order symmetry-adapted perturbation theory for multiplet splittings

Patkowski, Konrad; Zuchowski, Piotr S.; Smith, Daniel G. A.; https://orcid.org/0000-0002-4468-207X (2020-06-25)

We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinants) resulting in low-spin states of the ...

Cluster perturbation theory. IV. Convergence of cluster perturbation series for energies and molecular properties

Pawlowski, Filip; Olsen, Jeppe; Jorgensen, Poul; 0000-0002-5928-2140 (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 ...

Basis set converged weak interaction energies from conventional and explicitly correlated coupled-cluster approach

Patkowski, Konrad (2020-01-16)

Interaction energies for seven weakly bound dimers involving helium, argon, water, and methane are computed using large correlation-consistent basis sets augmented with bond functions. The estimates of the coupled-cluster ...

Partial photoionization cross sections of and Rydberg radicals

Velasco, A.M.; Lavin, C.; Martin, I.; Melin, J.; Ortiz, J.V. (2021-01-26)

ammonium and oxonium Rydberg radicals from the outermost, occupied orbitals of their respective ground states are reported. These properties are known to be relevant in photoelectron dynamics studies. For the present ...

The Use of Intramolecular Quinol Redox Couples to Facilitate the Catalytic Transformation of O2 and O2-Derived Species

Farnum, Byron H.; Goldsmith, Christian R. (2025-12-09)

The redox reactivity of transition metal centers can be augmented by nearby redox-active inorganic or organic moieties. In some cases, these functional groups can even allow a metal center to participate in reactions that ...

A generalized any-particle propagator theory: Prediction of proton affinities and acidity properties with the proton propagator

Diaz-Tinoco, Manuel; Romero, Jonathan; Ortiz, J. V.; Reyes, Andres; Flores-Moreno, Roberto; Ortiz, Joseph V. (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 ...

Direct ΔMBPT(2) method for ionization potentials, electron affinities, and excitation energies using fractional occupation numbers

Beste, Ariana; Vazquez-Mayagoitia, Alvaro; Ortiz, J. V.; Ortiz, Joseph V. (2020-01-16)

A direct method (D-ΔMBPT(2)) to calculate second-order ionization potentials (IPs), electron affinities (EAs), and excitation energies is developed. The ΔMBPT(2) method is defined as the correlated extension of the ΔHF ...