Locating the special point of hybrid neutron stars

The special point is a feature unique to models of hybrid neutron stars. It represents a location on their mass–radius sequences that is insensitive to the phase transition density. We consider hybrid neutron stars with a core of deconfined quark matter that obeys a constant–sound–speed (CSS) equation of state model and provide a fit formula for the coordinates of the special point as functions of the squared sound speed (cs2) and pressure scale (A) parameters. Using the special point mass as a proxy for the maximum mass of the hybrid stars we derive limits for the CSS model parameters based on the recent NICER constraint on mass and radius of pulsar PSR J0740+6620, 0.36 < Cs min2 < 0.43 and 80 < A[MeV/fm3] < 160. The upper limit for the maximum mass of hybrid stars depends on the upper limit for cs2 so that choosing cs,max2 = 0.6 results in Mmax < 2.7 M⊙, within the mass range of GW190814.

Theoretical modeling of Ring-Locked S-shaped acceptor molecules for High-Performance Organic Solar Cells

The introduction of a bridge element to covalently ring-lock the neighboring aryl or heteroaryl groups connected by a single bond has led to a variety of fascinating multifused ladder-type structures. Here, we have designed a new series of 2H-pyran containing tetracyclic dithienocyclopentapyran compounds (MMA1 to MMA3). Long conjugation at end-capped of designed systems enhances the power conversion efficiencies of non-fullerene-containing organic solar cells. Different geometric parameters of designed systems have been examined through density functional theory and time-dependent density function theory. Designed molecules expressed high absorption maxima values with a reduced energy bandgap. Open circuit voltage along with transition density matrix analysis recommended that charge transfer occurs from lower energy orbitals to higher energy orbitals. Reorganization energy analysis also suggested high charge mobility occurs from donor polymer to acceptor molecules. Results of all parameters advocated that designed molecules are potential candidates for high-performance organic solar cells.

Option Pricing under Randomised GBM Models

By employing a randomisation procedure on the variance parameter of the standard geometric Brownian motion (GBM) model, we construct new families of analytically tractable asset pricing models. In particular, we develop two explicit families of processes that are respectively referred to as the randomised gamma (G) and randomised inverse gamma (IG) models, both characterised by a shape and scale parameter. Both models admit relatively simple closed-form analytical expressions for the transition density and the no-arbitrage prices of standard European-style options whose Black-Scholes implied volatilities exhibit symmetric smiles in the log-forward moneyness. Surprisingly, for integer-valued shape parameter and arbitrary positive real scale parameter, the analytical option pricing formulas involve only elementary functions and are even more straightforward than the standard (constant volatility) Black-Scholes (GBM) pricing formulas. Moreover, we show some interesting characteristics of the risk-neutral transition densities of the randomised G and IG models, both exhibiting fat tails. In fact, the randomised IG density only has finite moments of the order less than or equal to one. In contrast, the randomised G density has a finite first moment with finite higher moments depending on the time-to-maturity and its scale parameter. We show how the randomised G and IG models are efficiently and accurately calibrated to market equity option data, having pronounced implied volatility smiles across several strikes and maturities. We also calibrate the same option data to the wellknown SABR (Stochastic Alpha Beta Rho) model.

Tuning the Optoelectronic Properties of Cross Conjugated Small Molecules Using Benzodithiophene As a Core Unit With Favorable Photovoltaic Parameters

In a recent study, cross conjugated molecules (BDT-C1 to BDT-C6) based on Benzo [1,2-b:4,5-bʹ] (BDT) as core units linked with different acceptor moieties are designed for encouraging photovoltaic applications. The optoelectronic study has been conducted by density functional theory (DFT) at B3LYP 6-31G (d, p) basis set combination by equating them with recently reported cross conjugated reference (BDT-CR) molecule and to study basic parameters such as frontier molecular orbital , density of states, reorganization energy, maximum absorption, dipole moment, transition density matrix (TDM) and open-circuit voltage (VOC). Six new cross conjugated molecules (BDT-C1 to BDT-C6) with modified acceptor moieties are designed to evaluate their photophysical behavior in photovoltaic cells and the optoelectronic analysis of designed molecules indicates that among all cross conjugated molecules, BDT-C3 molecule exhibited the lowest bandgap value (1.83 eV) and broad absorption (747 nm) spectrum in dichloromethane (DCM) due to extended conjugation in molecule than BDT-CR. TDM results reveal the easy dissociation of exciton due to the transfer of electron density in a diagonal direction from donor to acceptor moieties. The lowest value of electron mobility (0.0030 eV) and hole mobility (0.0027 eV) of BDT-C4 indicates its excellent electron and hole transfer behavior. The newly architecture molecule BDT-C5 displayed the highest VOC value of 1.75 eV concerning PC61BM. All above-mentioned outcomes reflects that our newly architecture cross conjugated molecules are suitable applicants for photovoltaic cells and can exhibit wonderful results in the quest of power conversion efficiency (PCE).

Polygenic score accuracy in ancient samples: quantifying the effects of allelic turnover

Polygenic scores link the genotypes of ancient individuals to their phenotypes, which are often unobservable, offering a tantalizing opportunity to reconstruct complex trait evolution. In practice, however, interpretation of ancient polygenic scores is subject to numerous assumptions. For one, the genome-wide association (GWA) studies from which polygenic scores are derived, can only estimate effect sizes for loci segregating in contemporary populations. Therefore, a GWA study may not correctly identify all loci relevant to trait variation in the ancient population. In addition, the frequencies of trait-associated loci may have changed in the intervening years. Here, we devise a theoretical framework to quantify the effect of this allelic turnover on the statistical properties of polygenic scores as functions of population genetic dynamics, trait architecture, power to detect significant loci, and the age of the ancient sample. We model the allele frequencies of loci underlying trait variation using the Wright-Fisher diffusion, and employ the spectral representation of its transition density to find analytical expressions for several error metrics, including the correlation between an ancient individual’s polygenic score and true phenotype, referred to as polygenic score accuracy. Our theory also applies to a two-population scenario and demonstrates that allelic turnover alone may explain a substantial percentage of the reduced accuracy observed in cross-population predictions, akin to those performed in human genetics. Finally, we use simulations to explore the effects of recent directional selection, a bias-inducing process, on the statistics of interest. We find that even in the presence of bias, weak selection induces minimal deviations from our neutral expectations for the decay of polygenic score accuracy. By quantifying the limitations of polygenic scores in an explicit evolutionary context, our work lays the foundation for the development of more sophisticated statistical procedures to analyze both temporally and geographically resolved polygenic scores.

Electronic Couplings and Electrostatic Interactions Behind the Light Absorption of Retinal Proteins

The photo-functional chromophore retinal exhibits a wide variety of optical absorption properties depending on its intermolecular interactions with surrounding proteins and other chromophores. By utilizing these properties, microbial and animal rhodopsins express biological functions such as ion-transport and signal transduction. In this review, we present the molecular mechanisms underlying light absorption in rhodopsins, as revealed by quantum chemical calculations. Here, symmetry-adapted cluster-configuration interaction (SAC-CI), combined quantum mechanical and molecular mechanical (QM/MM), and transition-density-fragment interaction (TDFI) methods are used to describe the electronic structure of the retinal, the surrounding protein environment, and the electronic coupling between chromophores, respectively. These computational approaches provide successful reproductions of experimentally observed absorption and circular dichroism (CD) spectra, as well as insights into the mechanisms of unique optical properties in terms of chromophore-protein electrostatic interactions and chromophore-chromophore electronic couplings. On the basis of the molecular mechanisms revealed in these studies, we also discuss strategies for artificial design of the optical absorption properties of rhodopsins.

Modelling the transition from grain-boundary sliding to power-law creep in dry snow densification

This paper presents a physics-based macroscale model for the densification of dry snow which provides for a smooth transition between densification by grain-boundary sliding (stage 1) and densification by power-law creep (stage 2). The model uses established values of the stage 1 and 2 densification rates away from the transition zone and two transition parameters with a simple physical basis: the transition density and the half-width of the transition zone. It has been calibrated using density profiles from the SUMup database and physically based expressions for the transition parameters have been derived. The transition model produces better predictions of the depth of the nominal bubble close-off horizon than the Herron and Langway model, both in its classical form and in a recent version with re-optimised densification rates.

Elastic and Inelastic form factors with inclusion 2-body short-range correlations effect

The charge distributions and elastic electron form factors for ¹⁸O, ^42,44Ca,⁵⁸Ni, and ¹¹⁸Sn nuclei are considered using the cluster extension of the 1- and 2-body terms. Inelastic electron form factors to 2+ states with Core-Polarization effects studied where the nuclear collective modes beside to the shell model transition density are considered. The influence of SRC's be calculated by the parameter β which is introduced into the ground state charge distribution concluded the Jastrow function. It is found that the inclusion of 2-body correlations are necessary to describe the observed data of elastic and inelastic form factor at high range of momentum transfer q > 3 fm^-1.

On the Low-Lying Electronically Excited States of Azobenzene Dimers: Transition Density Matrix Analysis

Azobenzene-containing molecules may associate with each other in systems such as self-assembled monolayers or micelles. The interaction between azobenzene units leads to a formation of exciton states in these molecular assemblies. Apart from local excitations of monomers, the electronic transitions to the exciton states may involve charge transfer excitations. Here, we perform quantum chemical calculations and apply transition density matrix analysis to quantify local and charge transfer contributions to the lowest electronic transitions in azobenzene dimers of various arrangements. We find that the transitions to the lowest exciton states of the considered dimers are dominated by local excitations, but charge transfer contributions become sizable for some of the lowest ππ* electronic transitions in stacked and slip-stacked dimers at short intermolecular distances. In addition, we assess different ways to partition the transition density matrix between fragments. In particular, we find that the inclusion of the atomic orbital overlap has a pronounced effect on quantifying charge transfer contributions if a large basis set is used.

On the Low-Lying Electronically Excited States of Azobenzene Dimers: Transition Density Matrix Analysis

Azobenzene-containing molecules may associate with each other in systems such as self-assembled monolayers or micelles. The interaction between azobenzene units leads to a formation of exciton states in these molecular assemblies. Apart from local excitations of monomers, the electronic transitions to the exciton states may involve charge transfer excitations. Here, we perform quantum chemical calculations and apply transition density matrix analysis to quantify local and charge transfer contributions to the lowest electronic transitions in azobenzene dimers of various arrangements. We find that the transitions to the lowest exciton states of the considered dimers are dominated by local excitations, but charge transfer contributions become sizable for some of the lowest &pi;&pi;* electronic transitions in stacked and slip-stacked dimers at short intermolecular distances. In addition, we assess different ways to partition the transition density matrix between fragments. In particular, we find that the inclusion of the atomic orbital overlap has a pronounced effect on quantifying charge transfer contributions if a large basis set is used.