Browsing College of Sciences and Mathematics by Title
Now showing items 1-20 of 201
Accurate virial coefficients of gaseous krypton from state-of-the-art ab initio potential and polarizability of the krypton dimer
(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 ...
The Adaptive Bleaching Hypothesis: Experimental Tests of Critical Assumptions
(2019-08-02)
Coral bleaching, the loss of color due to loss of symbiotic zooxanthellae or their pigment, appears to be increasing in intensity and geographic extent, perhaps related to increasing sea surface temperatures. The adaptive ...
Advances in Serpentine Geoecology: A Retrospective
(2021-01-04)
Rajakaruna, Nishanta, and Boyd, Robert S.
Anatomy of the Laminar Organs of Commelina erecta (Commelinaceae)
(2021-01-27)
A study was undertaken to compare the anatomy of the laminar floral parts with that of the spathes and leaves of Commelina erecta L. Each flower has two types of petals and two types of sepals. In contrast to the other ...
Assessment of transition operator reference states in electron propagator calculations
(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 ...
Assignment of photoelectron spectra of halide–water clusters: Contrasting patterns of delocalization in Dyson orbitals
(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 ...
Basis set converged weak interaction energies from conventional and explicitly correlated coupled-cluster approach
(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 ...
Biogeochemical and Microbial Variation across 5500 km of Antarctic Surface Sediment Implicates Organic Matter as a Driver of Benthic Community Structure
(2019-04-29)
Western Antarctica, one of the fastest warming locations on Earth, is a unique environment that is underexplored with regards to biodiversity. Although pelagic microbial communities in the Southern Ocean and coastal Antarctic ...
Bounded Complete Embedding Graphs, Extended Version
(2015-07-08)
This is the extended version of my dissertation, "Bounded Complete Embedding Graphs." This version is presented in three parts, each in a separate file.
[Part 1] Bounded Complete Embedding Graphs
[Part 2] Extension ...
Classification of a Hypervirulent Aeromonas hydrophila Pathotype Responsible for Epidemic Outbreaks in Warm-Water Fishes
(2019-04-29)
Lineages of hypervirulent Aeromonas hydrophila (vAh) are the cause of persistent outbreaks of motile Aeromonas septicemia in warm-water fishes worldwide. Over the last decade, this virulent lineage of A. hydrophila has ...
Cluster perturbation theory. I. Theoretical foundation for a coupled cluster target state and ground-state energies
(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. II. Excitation energies for a coupled cluster target state
(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
(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. IV. Convergence of cluster perturbation series for energies and molecular properties
(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. V. Theoretical foundation for cluster linear target states
(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) ...