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Chemistry & Biochemistry

 

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Electron binding energies and Dyson orbitals of Al(5)O(m)(-) (m=3,4,5) and Al(5)O(5)H(2)(-) 

Guevara-Garcia, Alfredo; Martinez, Ana; Ortiz, J.V. (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 ...

Assessment of transition operator reference states in electron propagator calculations 

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

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 ...

Surface Green’s function calculations: A nonrecursive scheme with an infinite number of principal layers 

Kletsov, Aleksey; Dahnovsky, Yuri; Ortiz, J.V. (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 ...

Sequential addition of H2O, CH3OH, and NH3 to Al3O3-: A theoretical study 

Guevara-Garcia, Alfredo; Martinez, Ana; Ortiz, J.V. (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 ...

Integral approximations in ab initio, electron propagator calculations 

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

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 ...

Delocalized water and fluoride contributions to Dyson orbitals for electron detachment from the hydrated fluoride anion 

Canuto, Sylvio; Coutinho, Kaline; Cabral, Benedito J. C.; Zakrzewski, V. G.; Ortiz, J.V. (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 ...

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 ...

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. ...

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 ...

Efficient evaluation of analytic Fukui functions 

Flores-Moreno, Roberto; Melin, Junia; Ortiz, J.V.; Merino, Gabriel (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 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 ...

Interpretation of the photoelectron spectra of superalkali species: Li3O and Li3O- 

Zein, S.; Ortiz, J. V. (2020-10-02)
The present paper deals with the interpretation of the photoelectron spectrum of the Li3O-. After several failed attempts to attribute all of the observed peaks in the experimental spectrum to anionic species, neutral ...

Interpretation of the photoelectron spectra of superalkali species: Na3O and Na3O- 

Zein, S; Ortiz, J. V.; Ortiz, Joseph Vincent (2020-08-20)
Recently measured photoelectron spectra of the Na3O- anion have been interpreted with the aid of ab initio electron propagator calculations. As in the case of the Li3O-, we propose that the photoionization of ground and ...

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 ...

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 ...

Subunit D of RNA Polymerase from Methanosarcina acetivorans Contains Two Oxygen-labile [4Fe-4S] Clusters IMPLICATIONS FOR OXIDANT-DEPENDENT REGULATION OF TRANSCRIPTION 

Lessner, Faith H.; Jennings, Matthew E.; Hirata, Akira; Duin, Eduardus C.; Lessner, Daniel J. (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 

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 ...

A Remodeled Protein Arginine Methyltransferase 1 (PRMT1) Generates Symmetric Dimethylarginine 

Gui, Shanying; Gathiaka, Symon; Li, Jun; Qu, Jun; Acevedo, Orlando; Hevel, Joan M. (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 ...

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