Browsing Chemistry & Biochemistry by Title

Now showing items 29-41 of 41

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 ...

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 ...

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 ...

Platinum, gold, and silver standards of intermolecular interaction energy calculations

Kodrycka, Monika; Patkowski, Konrad; https://orcid.org/0000-0002-4468-207X (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 ...

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 ...

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 ...

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. ...

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 ...

Spin splittings from first-order symmetry-adapted perturbation theory without single-exchange approximation

Waldrop, Jonathan; Patkowski, Konrad; 0000-0003-0442-193X; 0000-0002-4468-207X (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 ...

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 ...