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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 ...

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 ...

A generalized any-particle propagator theory: Prediction of proton affinities and acidity properties with the proton propagator 

Diaz-Tinoco, Manuel; Romero, Jonathan; Ortiz, J. V.; Reyes, Andres; Flores-Moreno, Roberto; Ortiz, Joseph V. (2020-01-16)
We have recently extended the electron propagator theory to the treatment of any type of particle using an Any-Particle Molecular Orbital (APMO) wavefunction as reference state. This approach, called APMO/PT, has been ...

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 ...

Basis set converged weak interaction energies from conventional and explicitly correlated coupled-cluster approach 

Patkowski, Konrad (2020-01-16)
Interaction energies for seven weakly bound dimers involving helium, argon, water, and methane are computed using large correlation-consistent basis sets augmented with bond functions. The estimates of the coupled-cluster ...

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 ...

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 ...

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) ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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. 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. 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 ...