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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 ...

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 ...

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 ...

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 ...

Assignment of photoelectron spectra of halide–water clusters: Contrasting patterns of delocalization in Dyson orbitals 

Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V.; Ortiz, Joseph V. (2020-01-16)
Ab initio electron propagator calculations in various self-energy approximations provide accurate assignments of peaks observed in the photoelectron spectra of complexes that comprise a fluoride or chloride anion and two ...

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 ...

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 ...

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 ...

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 ...

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 ...

Highly accurate potential energy surface for the He-H-2 dimer 

Bakr, Brandon W.; Smith, Daniel G. A.; Patkowski, Konrad; Brandon W. Bakr, Daniel G. A. Smith, and Konrad Patkowski (2020-01-16)
A new highly accurate interaction potential is constructed for the He–H2 van der Waals complex. This potential is fitted to 1900 ab initio energies computed at the very large-basis coupled-cluster level and augmented by ...

Double Rydberg anions with solvated ammonium kernels: Electron binding energies and Dyson orbitals 

Diaz-Tinoco, Manuel; Ortiz, J.V. (2020-03-10)
Ab initio electron-propagator calculations on the electron detachment energies and associated Dyson orbitals of NnH3n+1- for n = 1-5 confirm the assignment of low-energy peaks in anion photoelectron spectra to double Rydberg ...

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 ...

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 ...

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 ...

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. 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 ...

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 ...

Excitation energies, photoionization cross sections, and asymmetry parameters of the methyl and silyl radicals 

Velasco, A. M.; Lavin, C.; Dolgounitcheva, O.; Ortiz, J. V. (2020-01-16)
Vertical excitation energies of the methyl and silyl radicals were inferred from ab initio electron propagator calculations on the electron affinities of CH3 + and SiH3 +. Photoionization cross sections and angular ...