Following exit from meiosis I, mammalian oocytes immediately enter meiosis II without an intervening interphase, accompanied by rapid reassembly of a bipolar spindle that maintains condensed chromosomes in a metaphase configuration (metaphase II arrest). Here we study the effect of nicotinamide (NAM), a non-competitive pan-sirtuin inhibitor, during meiotic maturation in mouse oocytes. Sirtuins ...

We investigate fully parallel Newton-Krylov-Schwarz (NKS) algorithms for solving the large sparse nonlinear systems of equations arising from the finite element discretization of the three-dimensional Poisson-Boltzmann equation (PBE), which is often used to describe the colloidal phenomena of an electric double layer around charged objects in colloidal and interfacial science. The NKS algorithm...

Time-dependent configuration interaction (TD-CI) simulations can be used to simulate molecules in intense laser fields. TD-CI calculations use the excitation energies and transition dipoles calculated in the absence of a field. The EOM-CCSD method provides a good estimate of the field-free excited states but is rather expensive. Linear-response time-dependent density functional theory (TD-DFT) ...

The flow of a floc-forming fluid in T-junction channel was numerically analyzed using non-Newtonian viscous model based on the population balance equation (PBE) floc size. finite element method applied to solve velocity and pressure fields, PBE size distribution computed obtain effective volume fraction flocs. Krieger-Dougherty used evaluate viscosity suspension flocs fraction. numerical simula...

A $\text{DFT}+U\text{-type}$ corrective functional is derived from first principles to enforce the flat plane condition on localized subspaces, thus dispensing with need for an ad hoc derivation Hubbard model. Small, molecular test systems at dissociated limit are used compare form against several previously proposed functionals. The here yields relative errors below $0.6%$ in total energy of $...

We present a Density Functional Theory (DFT) study of the structural and electronic properties bare rutile VO$_{2}$(110) surfaces its oxygen-rich terminations. discuss performance various DFT functionals, including PBE, PBE+U (U = 2 eV), SCAN SCAN+rVV functionals with non-magnetic ferromagnetic spin ordering. predict presence ring-like termination that is electronically structurally related to ...

In the present work, carboxymethyl cellulose (CMC)–polyvinyl alcohol (PVA)–NH4NO3 with addition of ethylene carbonate (EC) based polymer blend electrolyte (PBE) was explored. The complexes PBE EC revealed that an interaction –OH and –COO? CMC–PVA dissociation H+ from NH4NO3 provides a flexibility pathway for ion hopping. optimum ionic conductivity at room temperature found to be 3.92 × 10?3 S/c...

Abstract The density-functional theory is widely used to predict the physical properties of materials. However, it usually fails for strongly correlated A popular solution use Hubbard correction treat electronic states. Unfortunately, values U and J parameters are initially unknown, they can vary from one material another. In this semi-empirical study, we explore parameter space a group iron-ba...

The longitudinal polarizability, α(xx), and second hyperpolarizability, γ(xxxx), of polyacetylene are evaluated by using the coupled perturbed Hartree-Fock/Kohn-Sham (HF/KS) scheme as implemented in the periodic CRYSTAL code and a split valence type basis set. Four different density functionals, namely local density approximation (LDA) (pure local), Perdew-Becke-Ernzerhof (PBE) (gradient correc...

Accurate description of hydrogen-bonding energies between water molecules and van der Waals interactions between guest molecules and host water cages is crucial for study of methane hydrates (MHs). Using high-level ab initio MP2 and CCSD(T) results as the reference, we carefully assessed the performance of a variety of exchange-correlation functionals and various basis sets in describing the no...