The prevailing consensus is that the sequential sharing of nonlocality in a Bell experiment requires generalized unsharp measurements, given that a sharp measurement inevitably destroys the entanglement of the shared state. In contrast, a recent work [A. Steffinlongo and A.
View Article and Find Full Text PDFA series of compounds with the general formula AMBO (A=Zn, Ba, Pb; B=Pb, Ba, Zn, Cu) related to the kotoite structure has been prepared employing high-temperature solid state methods. The substitution of transition elements in place of Zn ions resulted in colored compounds. The optical absorption spectra could be explained based on Tanabe-Sugano diagram and allowed d-d transitions.
View Article and Find Full Text PDFAutism Spectrum Disorder (ASD) encompasses a heterogeneous group of neurodevelopmental disorders with common behavioral symptoms including deficits in social interaction and ability for communication, enhanced restricted or repetitive behaviors, and also, in some cases, learning disability and motor deficit. Drosophila has served as an unparalleled model organism for modeling a great number of human diseases. As many genes have been implicated in ASD, fruit flies have emerged as a powerful and efficient way to test the genes putatively involved with the disorder.
View Article and Find Full Text PDFIntroduction: Urinary bladder tumors are one of the most common urological malignancies. Traditionally, it has been initially managed with conventional trans-urethral resection of urinary bladder tumors (cTURBT) which has certain drawbacks and complications. Efforts have been made to find newer methods for management.
View Article and Find Full Text PDFMonitoring the microstructural change in cementitious materials during hydration is an essential but challenging task. Therefore, a non-invasive and sophisticated technique is warranted to understand the microscopic behaviour of the multiphase cementitious materials (where the length scale of the constituents varies from centimeters to micrometers) in different stages of hydration. Due to exothermic hydration reactions, different hydration products start to evolve with individual mechanical properties.
View Article and Find Full Text PDFOur ability to calculate rate constants of biochemical processes using molecular dynamics simulations is severely limited by the fact that the time scales for reactions, or changes in conformational state, scale exponentially with the relevant free-energy barrier heights. In this work, we improve upon a recently proposed rate estimator that allows us to predict transition times with molecular dynamics simulations biased to rapidly explore one or several collective variables (CVs). This approach relies on the idea that not all bias goes into promoting transitions, and along with the rate, it estimates a concomitant scale factor for the bias termed the "CV biasing efficiency" γ.
View Article and Find Full Text PDFThe voltage penalty driving water dissociation (WD) at high current density is a major obstacle in the commercialization of bipolar membrane (BPM) technology for energy devices. Here we show that three materials descriptors, that is, electrical conductivity, microscopic surface area and (nominal) surface-hydroxyl coverage, effectively control the kinetics of WD in BPMs. Using these descriptors and optimizing mass loading, we design new earth-abundant WD catalysts based on nanoparticle SnO synthesized at low temperature with high conductivity and hydroxyl coverage.
View Article and Find Full Text PDFHerein, we report the use of a molecular-defined rhodium(II) coordination polymer (Rh-CP) as a heterogeneous, recyclable catalyst in carbene transfer reactions. We showcase the application of this heterogeneous catalyst in a range of carbene transfer reactions and conclude with the functionalization of natural products and drug molecules.
View Article and Find Full Text PDFPermanent electronic ring currents are supported within manifolds of Γ degenerate excited electronic states as = ± excitations. In [ 2021, 3, L042003] we showed the existence of inverse-current manifolds, where the direction of the electronic ring current in each degenerate state is opposite to the circular polarization of the generating light fields. This vibronic effect is caused by the exchange of orbital angular momentum between the electrons and the vibrational modes with the required symmetry.
View Article and Find Full Text PDFQuantifying the conformational ensembles of biomolecules is fundamental to describing mechanisms of processes such as protein folding, interconversion between folded states, ligand binding, and allosteric regulation. Accurate quantification of these ensembles remains a challenge for conventional molecular simulations of all but the simplest molecules due to insufficient sampling. Enhanced sampling approaches, such as metadynamics, were designed to overcome this challenge; however, the nonuniform frame weights that result from many of these approaches present an additional challenge to ensemble quantification techniques such as Markov State Modeling or structural clustering.
View Article and Find Full Text PDFWe propose an approach to represent the second-quantized electronic Hamiltonian in a compact sum-of-products (SOP) form. The approach is based on the canonical polyadic decomposition of the original Hamiltonian projected onto the sub-Fock spaces formed by groups of spin-orbitals. The algorithm for obtaining the canonical polyadic form starts from an exact sum-of-products, which is then optimally compactified using an alternating least squares procedure.
View Article and Find Full Text PDFAppl Biochem Biotechnol
February 2024
Over the past century, chemicals and energy have increasingly been derived from non-renewable resources. The growing demand for essential chemicals and shrinking inventory make reliable, sustainable sources essential. Carbohydrates offer by far the greatest carbon supply.
View Article and Find Full Text PDFPrep Biochem Biotechnol
January 2024
Areca nut husk is the most promising alternative source of low-cost raw materials because it contains a considerable amount of five-carbon monosaccharide sugar in the form of xylose. This polymeric sugar can be isolated and transformed into a value-added chemical using fermentation. To extract sugars from areca nut husk fibers, preliminary pretreatment, such as dilute acid hydrolysis (HSO), was performed.
View Article and Find Full Text PDFIn this work, we demonstrate that Linear Discriminant Analysis (LDA) applied to atomic positions in two different states of a biomolecule produces a good reaction coordinate between those two states. Atomic coordinates of a macromolecule are a direct representation of a macromolecular configuration, and yet, they are not used in enhanced sampling studies due to a lack of rotational and translational invariance. We resolve this issue using the technique of our prior work, whereby a molecular configuration is considered a member of an equivalence class in size-and-shape space, which is the set of all configurations that can be translated and rotated to a single point within a reference multivariate Gaussian distribution characterizing a single molecular state.
View Article and Find Full Text PDFTimely and appropriate retrofitting of existing structures holds paramount importance to ensure the structural integrity and sustainability. Fiber Reinforced Polymer (FRP) composites with high corrosion resistance, strength and durability, have been increasingly used in recent years for retrofitting of concrete infrastructure. The effectiveness of retrofitting is primarily dependent on the appropriate integrity at the interface between FRP and concrete substrate.
View Article and Find Full Text PDFIn this work, we investigate the question: do code-generating large language models know chemistry? Our results indicate, mostly yes. To evaluate this, we introduce an expandable framework for evaluating chemistry knowledge in these models, through prompting models to solve chemistry problems posed as coding tasks. To do so, we produce a benchmark set of problems, and evaluate these models based on correctness of code by automated testing and evaluation by experts.
View Article and Find Full Text PDFActa Crystallogr B Struct Sci Cryst Eng Mater
April 2023
Amongst the derivatives of 4-biphenylcarboxylic acid and amino acid esters, the crystal structure of 4-biphenylcarboxy-(L)-phenylalaninate is unusual owing to its monoclinic symmetry within a pseudo-orthorhombic crystal system. The distortion is described by a disparate rotational property around the chiral centers (ϕ ≃ -129° and 58°) of the two molecules in the asymmetric unit. Each of these molecules comprises planar biphenyl moieties (ϕ = 0°).
View Article and Find Full Text PDFEnhancement in algal biomass production is a crucial parameter for generating value-added chemicals from renewable carbon sources. This study aimed to fabricate a novel photobioreactor with integrated and innovative electromagnets to assess microalgae's growth under the magnetic field's effect. The present study observed the effect of magnetic field exposure on the microalgae Chlorella sorokiniana cultivation and estimated the change in pigments with growth.
View Article and Find Full Text PDFWe introduce two different approaches to represent the second-quantized electronic Hamiltonian in a sum-of-products form. These procedures aim at mitigating the quartic scaling of the number of terms in the Hamiltonian with respect to the number of spin orbitals and thus enable applications to larger molecular systems. Here, we describe the application of these approaches within the multi-configuration time-dependent Hartree framework.
View Article and Find Full Text PDFAnisotropic transport, Shubnikov-de Haas (SdH), and de Haas-van Alphen (dHvA) quantum oscillations studies are reported on a high-quality CoSi single crystal grown by the Czochralski method. Temperature-dependent resistivities indicate the dominating electron-electron scattering. Magnetoresistance (MR) at 2 K reaches 610% forI ∥ [111]andB ∥ [011-], whereas it is 500% forI ∥ [011-] andB ∥ [111].
View Article and Find Full Text PDFBackground: COVID-19 has negative impacts on mental health in all populations. Individuals with a history of cancer have an increased risk of catching and having more severe symptoms of COVID-19 than the general public. The objective of this study was to examine how cancer history and concern for catching COVID-19 relate to anxiety.
View Article and Find Full Text PDFEnviron Sci Pollut Res Int
December 2023
Hydrogen gas, along with conventional fossil fuels, has been used as a green fuel with enormous potential. Due to the rapid depletion of fossil fuels, a new dimension of hydrogen production technology has arrived to reduce reliance on nonrenewable energy sources. Microwave-based hydrogen production is a more promising and cost-effective technology than other existing green hydrogen production methods such as fermentation and gasification.
View Article and Find Full Text PDFBiaryl scaffolds are privileged templates used in the discovery and design of therapeutics with high affinity and specificity for a broad range of protein targets. Biaryls are found in the structures of therapeutics, including antibiotics, anti-inflammatory, analgesic, neurological and antihypertensive drugs. However, existing synthetic routes to biphenyls rely on traditional coupling approaches that require both arenes to be prefunctionalized with halides or pseudohalides with the desired regiochemistry.
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