This Is AuburnAUrora

Chemistry & Biochemistry

 

Recent Submissions

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 ...

Accurate virial coefficients of gaseous krypton from state-of-the-art ab initio potential and polarizability of the krypton dimer 

Song, Bo; Waldrop, Jonathan M.; Wang, Xiaopo; Patkowski, Konrad; https://orcid.org/0000-0002-4468-207X (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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

Cluster perturbation theory. I. Theoretical foundation for a coupled cluster target state and ground-state energies 

Pawlowski, Filip; Olsen, Jeppe; Jorgensen, Poul; 0000-0002-5928-2140 (2020-05-20)
We introduce a new class of perturbation models-the cluster perturbation (CP) models-where the major drawbacks of Moller-Plesset perturbation theory and coupled cluster perturbation theory have been eliminated. In CP theory, ...

Cluster perturbation theory. V. Theoretical foundation for cluster linear target states 

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

Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies 

Baudin, Pablo; Pawlowski, Filip; Bykov, Dmytro; Liakh, Dimitry; Kristensen, Kasper; Olsen, Jeppe; Jorgensen, Poul; 0000-0002-5928-2140 (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 ...

Cluster perturbation theory. II. Excitation energies for a coupled cluster target state 

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

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 ...

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 ...

View more