College of Sciences and Mathematics: Recent submissions
Now showing items 321-340 of 391
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. 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. 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) ...
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. 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 ...
Evolution of life histories along elevational gradients: Trade-off between parental care and fecundity
(2020-04-20)
Life history responses to environmental conditions include a combination of fecundity-survival schedules and behavioral strategies that yield the highest fitness in a given environment. In this study, we examined the pattern ...
The interaction-induced dipole of H-2-H: New ab initio results and spherical tensor analysis
(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 ...
Direct and indirect genetic and fine-scale location effects on breeding date in song sparrows
(2020-04-02)
1. Quantifying direct and indirect genetic effects of interacting females and males on variation in jointly expressed life-history traits is central to predicting microevolutionary dynamics. However, accurately estimating ...
Functional Characterization of Neuroendocrine Regulation of Branchial Carbonic Anhydrase Induction in the Euryhaline Crab Callinectes sapidus
(2020-04-02)
Carbonic anhydrase (CA) plays an essential role as a provider of counterions for Na+/H+ and Cl-/HCO3- exchange in branchial ionic uptake processes in euryhaline crustaceans. CA activity and gene expression are low in crabs ...
Landscape-level influences of terrestrial snake occupancy within the southeastern United States
(2020-04-02)
Habitat loss and degradation are thought to be the primary drivers of species
extirpations, but for many species we have little information regarding specific habitats that
influence occupancy. Snakes are of conservation ...
Fitness implications of seasonal climate variation in Columbian ground squirrels
(2020-04-01)
The influence of climate change on the fitness of wild populations is often studied in the context of the spring onset of the reproductive season. This focus is relevant for climate influences on reproductive success, but ...
Severe mammal declines coincide with proliferation of invasive Burmese pythons in Everglades National Park
(2020-04-01)
Invasive species represent a significant threat to global biodiversity
and a substantial economic burden. Burmese pythons, giant
constricting snakes native to Asia, now are found throughout
much of southern Florida, ...
Multi-approach synergic investigation between land surface temperature and land-use land-cover
(2020-03-17)
Rapid urban expansion and associated land-use land-cover (LULC) change in India have emerged as a
serious environmental threat that accelerates the impacts of urban heat island intensity (UHII). Three
independent ...
VHF and UHF Electromagnetic Radiation Produced by Streamers in Lightning
(2020-03-10)
In this letter, we report simulation results of streamer propagation and collision that produce electromagnetic radiation in the very high frequency (VHF) and ultra high frequency (UHF) bands. The streamers are initiated ...
Platinum, gold, and silver standards of intermolecular interaction energy calculations
(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 ...
Double Rydberg anions with solvated ammonium kernels: Electron binding energies and Dyson orbitals
(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 ...
Hard and Soft Anatomy in Two Genera of Dondersiidae (Mollusca, Aplacophora, Solenogastres)
(2020-02-26)
Phylogenetic relationships and identifications
in the aplacophoran taxon Solenogastres (Neomeniomorpha)
are in flux largely because descriptions of hard parts––
sclerites, radulae, copulatory spicules––and body shape
have ...
Direct ΔMBPT(2) method for ionization potentials, electron affinities, and excitation energies using fractional occupation numbers
(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 ...
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 ...