4,096 research outputs found
The Diamine Cation Is Not a Chemical Example Where Density Functional Theory Fails
In a recent communication, Weber and co-workers presented a surprising study
on charge-localization effects in the N,N'-dimethylpiperazine (DMP+) diamine
cation to provide a stringent test of density functional theory (DFT) methods.
Within their study, the authors examined various DFT methods and concluded that
"all DFT functionals commonly used today, including hybrid functionals with
exact exchange, fail to predict a stable charge-localized state." This
surprising conclusion is based on the authors' use of a self-interaction
correction (namely, complex-valued Perdew-Zunger Self-Interaction Correction
(PZ-SIC)) to DFT, which appears to give excellent agreement with experiment and
other wavefunction-based benchmarks. Since the publication of this recent
communication, the same DMP+ molecule has been cited in numerous subsequent
studies as a prototypical example of the importance of self-interaction
corrections for accurately calculating other chemical systems. In this
correspondence, we have carried out new high-level CCSD(T) analyses on the DMP+
cation to show that DFT actually performs quite well for this system (in
contrast to their conclusion that all DFT functionals fail), whereas the PZ-SIC
approach used by Weber et al. is the outlier that is inconsistent with the
high-level CCSD(T) (coupled-cluster with single and double excitations and
perturbative triples) calculations. Our new findings and analysis for this
system are briefly discussed in this correspondence.Comment: Accepted by Nature Communication
Classical properties of algebras using a new graph association
We study the relation between algebraic structures and Graph Theory. We have
defined five different weighted digraphs associated to a finite dimensional
algebra over a field in order to tackle important properties of the associated
algebras, mainly the nilpotency and solvability in the case of Leibniz
algebras
Introduction: emotions and mobilities: gendered, temporal and spatial representations
Emotions are increasingly recognised as a fundamental dimension of human mobility. Indeed, there has been sustained and increasing scholarly interest in the intersection between migration and emotion over the last two decades.Theoretical and empirical contributions in this area have advanced our understanding of migration experiences in their diversity. Furthermore, viewing migrants’ lived experiences through an emotions lens can reveal a variety of hidden inequalities, unsettle hegemonic discourses and reveal practices of resistance.Perceptions of social categories such as ethnicity, gender, sexuality and age are shaped by emotions and it is therefore valuable to ‘investigate how certain emotions “stick” to certain bodies or flow and traverse space’
Kovacs Effect in a Fragile Glass Model
The Kovacs protocol, based on the temperature shift experiment originally
conceived by A.J. Kovacs for glassy polymers, is implemented in an exactly
solvable dynamical model. This model is characterized by interacting fast and
slow modes represented respectively by spherical spins and harmonic oscillator
variables. Due to this fundamental property, the model reproduces the
characteristic non-monotonic evolution known as the ``Kovacs effect'', observed
in polymers, in granular materials and models of molecular liquids, when
similar experimental protocols are implemented.Comment: 8 pages, 6 figure
Management of the Rice Tungro Virus Vector \u3ci\u3eNephotettix virescens\u3c/i\u3e (Homoptera: Cicadellidae) with Controlled-Release Formulations of Carbofuran
Field trials were conducted in lowland flooded rice in the Philippines to evaluate a number of carbofuran controlled-release formulations in comparison with commercial formulations. The test formulations were based on a biodegradable matrix of pine kraft lignin and were used as granules of different sizes and also in the form of small strips. The release rates were assessed under field conditions by bioassaying rice plants in the field, using adult rice green leafhopper, Nephotettix virescens Distant. The lignin formulations with a high level of active ingredient (15–45% by weight) gave as good or better control than the commercial 3% granules in tests based on three application techniques: broadcast into the floodwater, soil incorporation, and root zone injection. The improvements in control levels of green leafhoppers were most marked with soil incorporation and root zone application. The best lignin-based formulation reduced levels of tungro virus infection from 23% for a conventional flowable carbofuran formulation to 1.0% at an application rate of 0.5 kg (AI)/ha. At the same rate, the grain yield was increased from 3.56 t/ha to 5.5 t/ha, using the controlled-released formulation
Optimal receptor-cluster size determined by intrinsic and extrinsic noise
Biological cells sense external chemical stimuli in their environment using
cell-surface receptors. To increase the sensitivity of sensing, receptors often
cluster, most noticeably in bacterial chemotaxis, a paradigm for signaling and
sensing in general. While amplification of weak stimuli is useful in absence of
noise, its usefulness is less clear in presence of extrinsic input noise and
intrinsic signaling noise. Here, exemplified on bacterial chemotaxis, we
combine the allosteric Monod-Wyman- Changeux model for signal amplification by
receptor complexes with calculations of noise to study their
interconnectedness. Importantly, we calculate the signal-to-noise ratio,
describing the balance of beneficial and detrimental effects of clustering for
the cell. Interestingly, we find that there is no advantage for the cell to
build receptor complexes for noisy input stimuli in absence of intrinsic
signaling noise. However, with intrinsic noise, an optimal complex size arises
in line with estimates of the sizes of chemoreceptor complexes in bacteria and
protein aggregates in lipid rafts of eukaryotic cells.Comment: 15 pages, 12 figures,accepted for publication on Physical Review
Ground state study of simple atoms within a nano-scale box
Ground state energies for confined hydrogen (H) and helium (He) atoms, inside
a penetrable/impenetrable compartment have been calculated using Diffusion
Monte Carlo (DMC) method. Specifically, we have investigated spherical and
ellipsoidal encompassing compartments of a few nanometer size. The potential is
held fixed at a constant value on the surface of the compartment and beyond.
The dependence of ground state energy on the geometrical characteristics of the
compartment as well as the potential value on its surface has been thoroughly
explored. In addition, we have investigated the cases where the nucleus
location is off the geometrical centre of the compartment.Comment: 9 pages, 5 eps figures, Revte
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