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 ...

Valence and diffuse-bound anions of noble-gas complexes with uracil

Streit, Livia; Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V.; Ortiz, Joseph Vincent (2020-08-20)

Valence-bound (VB) and diffuse-bound (DB) anions of noble-gas (Ar, Kr, and Xe) complexes with uracil have been studied with ab initio methods. MP2 optimizations revealed minima corresponding to anions of both kinds in ...

The interaction-induced dipole of H-2-H: New ab initio results and spherical tensor analysis

Lee, Hua-Kuang; Li, Xiaoping; Miliordos, Evangelos; Hunt, Katharine L.C.; https://orcid.org/0000-0003-3471-7133 (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 ...

Electron propagator and coupled-cluster calculations on the photoelectron spectra of thiouracil and dithiouracil anions

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

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 ...

Communication: Water activation and splitting by single metal-atom anions

Liu, Gaoxiang; Miliordos, Evangelos; Ciborowski, Sandra M.; Tschurl, Martin; Boesl, Ulrich; Heiz, Ulrich; Zhang, Xinxing; Xantheas, Sotiris S.; Bowen, Kit; https://orcid.org/0000-0003-3471-7133 (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 ...

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 ...

On the accuracy of explicitly correlated coupled-cluster interaction energies - have orbital results been beaten yet?

Patkowski, Konrad (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 ...

Two-photon imaging of Zn2+ dynamics in mossy fiber boutons of adult hippocampal slices

Khan, Mustafa; Goldsmith, Christian R.; Huang, Zhen; Georgiou, John; Luyben, Thomas T.; Roder, John C.; Lippard, Stephen J.; Okamoto, Kenichi (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 ...

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. ...

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 ...

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 ...

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 ...