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Computer-assisted tools can aid in the detection of Alzheimer disease (AD) which is a progressive neurodegenerative disorder that can lead to cognitive impairments and eventually death. The accumulated effects due to AD can cause changes in the appearance of grey matter, white matter and cerebrospinal fluid in brain Magnetic Resonance (MR) images. This study aims to use Kernel Density Estimation (KDE) technique to analyse the textural changes from single slice brain MR images for the detection of AD. The preprocessed, skull stripped T1-weighted MR brain images are obtained from the publicly available OASIS database. A single axial slice per subject is chosen from a volumetric image for further processing to reduce the computational load. Multivariate KDE technique is applied to each pixel, by considering the changes in the neighbourhood based on selected bandwidth to obtain corresponding density estimates. Statistical features quantifying the distribution of density estimates are extracted to characterise textural variations in images. Linear discriminant analysis (LDA) classifier is implemented with ten-fold cross-validation for detecting AD. An optimum bandwidth of 18 for the KDE technique is selected based on the classification performance. Out of seven extracted texture features, three are found to be statistically significant in distinguishing AD. The classification with LDA yields an accuracy of 72.3% with a sensitivity of 80.6% for identifying AD from healthy subjects. The proposed method is efficient in detecting AD by revealing the textural changes within the brain slice without the involvement of any segmentation technique. Thus, the novel KDE-based texture analysis proves to be an effective tool for the automated diagnosis of AD from single slice brain MR images.

Mild Cognitive Impairment (MCI) is the asymptomatic, preclinical transitional stage among aging and Alzheimer’s Disease (AD). Detection of MCI can ensure the timely intervention required to manage the disease’s severity. Morphological alterations of Lateral Ventricle (LV) is considered as a significant biomarker for disease diagnosis. This research aims to analyze the shape alterations of the LV region using Fractional Order Jacobi Fourier Moment (FOJFM) features, which are categorized by their generic nature and capabilities to perform time-frequency analysis. T1-weighted transaxial view brain MR images (HC = 92 and MCI = 63) are obtained from publicly available Open Access Series of Imaging Studies (OASIS) database. The LV region is delineated using Weighted Level Set (WLS) segmentation method and results are compared to Ground Truth (GT) images. FOJFM features are employed to characterize the morphometry of LV region. From this segmented region, 200 features are computed by varying the value of order and fractional parameters. Random Forest (RF) and Support Vector Machine (SVM) classifiers are used to differentiate Healthy Control (HC) and MCI subjects. Results show that WLSE is able to delineate the LV structure. The segmented region shows good correlation with the GT area. FOJFM features are observed to be statistically significant in discriminating HC and MCI subjects with p

The circadian variation in stroke occurrence is a well-documented phenomenon. However, the circadian effect on stroke outcome, particularly on post-stroke cognition, has not yet been fully elucidated. We aim to evaluate the influence of diurnal variation of stroke onset upon post-stroke cognition and development of post-stroke depression. Based on 4-hourly time period of stroke occurrence, 249 recruited cohorts were categorized into 6 groups. Several clinical and cognitive parameters were compared among the groups. Then, the mRNA expression of core clock genes in Peripheral Blood Mononuclear Cells were quantified and correlated with post-stroke outcomes among 24 acute phase cases with day-time or night-time stroke occurrence. Furthermore, the genetic susceptibility towards a higher number of cases in the morning was examined by genotyping CLOCK (rs1801260T/C, rs4580704G/C) and CRY2 (rs2292912C/G) genes variants in cases and 292 controls. In our study, the peak for highest incidence although observed during the early morning from 4 to 8 am, the nocturnal-onset stroke cases showed more severity (12.2 ± 5.67) at the time of admission irrespective of arterial territory involved. The night onset cases were also found to be more susceptible to develop language impairment and post-stroke depression in due course of time. Upon transcript analysis, circadian genes (BMAL1 and CRY1) were found to be downregulated in night-time cases than day-time ones during the acute phase of onset. In addition, those mRNA levels also showed a correlation with raw scores for language and depression. However, the difference in incidence frequency along a day did not reveal any genetic correlation. Therefore, we suggest night-time stroke to be positively associated with higher immediate severity and poor cognitive outcome than day-time injury and propose downregulation of circadian genes during the acute phase could be the underlying molecular mechanism for this., (© 2024. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)

Propionyl CoA carboxylase (PCC) is a multimeric enzyme composed of two types of subunits, α and β arranged in α 6 β 6 stoichiometry. The α-subunit consists of an N-terminal carboxylase domain, a carboxyl transferase domains, and a C-terminal biotin carboxyl carrier protein domain (BCCP). The β-subunit is made up of an N- and a C- carboxyl transferase domain. During PCC catalysis, the BCCP domain plays a central role by transporting a carboxyl group from the α-subunit to the β-subunit, and finally to propionyl CoA carboxylase, resulting in the formation of methyl malonyl CoA. A point mutation in any of the subunits interferes with multimer assembly and function. Due to the association of this enzyme with propionic acidemia, a genetic metabolic disorder found in humans, PCC has become an enzyme of wide spread interest. Interestingly, unicellular eukaryotes like Leishmania also possess a PCC in their mitochondria that displays high sequence conservation with the human enzyme. Thus, to understand the function of this enzyme at the molecular level, we have initiated studies on Leishmania major PCC (LmPCC). Here we report chemical shift assignments of LmPCC BCCP domain using NMR. Conformational changes in LmPCC BCCP domain upon biotinylation, as well as upon interaction with its cognate biotinylating enzyme (Biotin protein ligase from L. major) have also been reported. Our studies disclose residues important for LmPCC BCCP interaction and function., (© 2024. The Author(s), under exclusive licence to Springer Nature B.V.)

The functioning of the human immune system is highly dependent on the sex of the individual, which comes by virtue of sex chromosomes and hormonal differences. Epigenetic mechanisms such as X chromosome inactivation, mosaicism, skewing, and dimorphism in X chromosome genes and Y chromosome regulatory genes create a sex-based variance in the immune response between males and females. This leads to differential susceptibility in immune-related disorders like infections, autoimmunity, and malignancies. Various naturally available immunomodulators are also available which target immune pathways containing X chromosome genes., (© 2024. The Author(s).)

Introduction: RNF213 mutations have been reported mostly in moyamoya disease (MMD) with varying frequencies across different ethnicities. However, its prevalence in non-MMD adult-onset ischemic stroke is still not well explored., Aims and Objectives: This present study thus aims to screen the most common RNF213 variant (Arg4810Lys, among East Asians) in the Eastern Indian non-MMD ischemic stroke patients and correlate it with long-term progression and prognosis of the patients. The subjects were analyzed for this variant using PCR-RFLP and confirmed using Sanger sequencing method., Result and Conclusion: We have identified Arg4810Lys variant among eleven young-onset familial ischemic stroke patients in heterozygous manner. A positive correlation of the variant with positive family history (P = 0.001), earlier age at onset (P = 0.002), and history of recurrent stroke (P = 0.015) was observed. However, the carriers showed better cognitive performances in memory (P = 0.042) and executive function (P = 0.004). Therefore, we can conclude that Arg4810Lys/RNF213 - a pathogenic variant for young-onset familial ischemic stroke with higher incidence of recurrent events unlike in MMD cases, have no additional impact on cognition among Eastern Indians., (© 2023. Fondazione Società Italiana di Neurologia.)

Post-stroke cognitive impairment (PSCI) is a clinical outcome in around 30% of post-stroke survivors. BDNF is a major gene in this regard. It is regulated by circadian rhythm. The circadian genes are correlated with stroke timings at molecular level. However, studies suggesting the role of these on susceptibility to PSCI are limited. We aim here to determine: (a) genetic risk variants in circadian clock genes, BDNF and (b) dysregulation in expression level of CLOCK, BMAL1, and BDNF that may be associated with PSCI. BDNF (rs6265G/A, rs56164415C/T), CLOCK (rs1801260T/C, rs4580704G/C), and CRY2 (rs2292912C/G) genes variants were genotyped among 119 post-stroke survivors and 292 controls from Eastern part of India. In addition, we analyzed their gene expression in Peripheral blood Mononuclear cells (PBMC) from 15 PSCI cases and 12 controls. The mRNA data for BDNF was further validated by its plasma level through ELISA (n = 38). Among the studied variants, only rs4580704/CLOCK showed an overall association with PSCI (P = 0.001) and lower Bengali Mini-Mental State Examination (BMSE) score. Its 'C' allele showed a correlation with attention deficiency. The language and memory impairments showed association with rs6265/BDNF, while the 'CC' genotype of rs2292912/CRY2 negatively influenced language and executive function. A significant decrease in gene expression for CLOCK and BDNF in PBMC (influenced by specific genotypes) of PSCI patients was observed than controls. Unlike Pro-BDNF, plasma-level mBDNF was also lower in them. Our results suggest the genetic variants in CLOCK, CRY2, and BDNF as risk factors for PSCI among eastern Indians. At the same time, a lowering expression of CLOCK and BDNF genes in PSCI patients than controls describes their transcriptional dysregulation as underlying mechanism for post-stroke cognitive decline., (© 2023. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)

Cypermethrin (CYP) is a synthetic pyrethroid abundantly used in agriculture and aquaculture. It is an established potent endocrine disruptor to fish, yet the molecular mechanism behind its reproductive toxicity remains unclear. In this study, fish Labeo catla (Catla) was exposed to environmentally relevant concentration of CYP (0.7 μg/L) and 0.14 μg/L for 30 days. The changes in circulating sex steroids, genes, and hormones linked to the hypothalamic-pituitary-gonadal (HPG) axis, stress response and associated histological alterations were studied. Significant decline (P < 0.05) in serum 17 beta (β) estradiol (E2), 11 ketotestosterone (11-KT), and brain (FSH and GnRH) were observed in 0.7 μg/L dose of CYP. These effects may be due to the down-regulated expression of the upstream genes of the HPG axis i.e. Kiss 1 and Kiss 2, which further downregulates the expression of the GnRH gene. The decreased level of E2 and 11-KT also affects the vitellogenin (Vtg) gene expression, reducing the production of Vtg, a crucial protein for ovarian development. Principal component analysis (PCA) revealed the relationship between CYP and the biosynthesis of sex steroids. The toxic effect of CYP was also visible in antioxidant enzyme assay and related histological alterations. Overall, the study elucidated that long-term exposure to CYP, even at an environmentally relevant dose, may affect reproductive potential and fish recruitment. The study provides important insights into molecular mechanisms underlying CYP-induced endocrine disruption in fish, and it also raises questions about CYP's potential toxicity at environmentally relevant concentration in terms of understanding ecological risk., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 Elsevier B.V. All rights reserved.)

Seismocardiography (SCG) is the recent research focus for cardiac monitoring and diagnosis. Contact based single channel accelerometer recordings suffer from limitations due to sensor placements and propagation delay. This work uses the airborne ultrasound device named Surface Motion Camera (SMC) for non-contact multichannel recording of the chest surface vibrations and proposes visualization techniques (vSCG) to enable simultaneous evaluation of both time and spatial variations of the vibrations. Recordings are performed on 10 healthy volunteers. The time propagation of vertical scans and 2D vibration contour maps at specific cardiac events are shown. These allow for a reproducible way for in-depth analysis of cardio mechanical activities, as compared to single channel SCG.

Triclosan (TCS), a broad-spectrum antimicrobial agent is ubiquitous in aquatic ecosystems; however, the mechanisms regarding TCS-induced reproductive toxicity in the teleost still remains uncertain. In this context, Labeo catla were subjected to sub-lethal doses of TCS for 30 days and variations in expression of genes and hormones comprising the hypothalamic-pituitary-gonadal (HPG) axis along with alterations in sex steroids were evaluated. Moreover, manifestation of oxidative stress, histopathological alterations, in silico docking and the potential to bioaccumulate were also investigated. Exposure to TCS may lead to an inevitable onset of the steroidogenic pathway through its interaction at several loci along the reproductive axis: TCS stimulated synthesis of kisspeptin 2 (Kiss 2) mRNAs which in turn prompts the hypothalamus to secrete gonadotropin-releasing hormone (GnRH), resulting in elevated serum 17β-estradiol (E 2 ) as a consequence; TCS exposure increased aromatase synthesis by brain, which by converting androgens to oestrogens may raise E 2 levels; Moreover, TCS treatment resulted in elevated production of GnRH and gonadotropins by the hypothalamus and pituitary, respectively resulting in the induction of E 2 . The elevation in serum E 2 may be linked to abnormally elevated levels of vitellogenin (Vtg) with harmful consequences evident as hypertrophy of hepatocytes and increment in hepatosomatic indices. Additionally, molecular docking studies revealed potential interactions with multiple targets viz. Vtg and luteinizing hormone (LH). Furthermore, TCS exposure induced oxidative stress and caused extensive damage to tissue architecture. This study elucidated molecular mechanisms underlying TCS-induced reproductive toxicity and the need for regulated use and efficient alternatives which could suffice for TCS., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 Elsevier Inc. All rights reserved.)

Alzheimer disease and Parkinson disease dementia are the 2 most common neurodegenerative diseases have substantial overlap in pathologic, genetic, and clinical manifestation and complex in nature. Here, for the first time, we report an Indian female young patient who presented with clinical manifestation of both Alzheimer disease and Parkinsonism, including dystonia with rapid disease progression. We identified a heterozygous mutation in the ATP-binding cassette transporter A7 gene and double heterozygous mutation in PRKN by whole-exome sequencing. This case is an example of complex etiology of neurodegenerative disorders and highlights the importance of genetic tests, including whole-exome sequencing in complex diseases., Competing Interests: The authors declare no conflicts of interest., (Copyright © 2023 Wolters Kluwer Health, Inc. All rights reserved.)

We demonstrate the precise variation of self-imaging distance with width of a Gaussian input, centrally fed into a symmetric dielectric slab waveguide of width ∼20λ 0 . The width of the Gaussian is varied from the paraxial to completely nonparaxial domain. Unlike the paraxial case, the self-imaging distance is found to depend on the beam width and change with the number of excited modes in the waveguide. These features should be useful in designing devices that exploit self-imaging for improved efficiency, especially in nanophotonic circuits.

The study reported Thryssa stenosoma, as a new host of isopod Nerocila depressa infestation. Furthermore, the record of Nerocila depressa from the Narmada estuary is of first kind in the West Coast of India. Thryssa stenosoma, commonly known as slender thryssa forms an important commercial fish species at Bhadbhut, a part of the Narmada estuary. The prevalence of N. depressa infestation was 17.39% with a mean intensity of 2.8. in T. stenosoma, showing a low rate of infestation. The present information would form a new addition of isopod infestation to the list of parasitic diseases of estuarine fishes in India., Competing Interests: Conflict of interestThe authors have no conflict of interest., (© Indian Society for Parasitology 2021.)

Dissociation of HCl embedded in dimethyl sulfoxide (DMSO) clusters was investigated by projecting the solvent electric field along the HCl bond using B3LYP-D3/6-31+G(d) and MP2/6-31+G(d,p) levels of theory. A large number of distinct structures (about 1500) consisting of up to five DMSO molecules were considered in the present work for statistical reliability. The B3LYP-D3 calculations reveal that the dissociation of HCl embedded in DMSO clusters requires a critical electric field of 138 MV cm -1 along the H-Cl bond. However, a large number of exceptions wherein the electric field values much higher than the critical electric field of 138 MV cm -1 did not result in dissociation of HCl were observed, in addition to several cases wherein the HCl dissociates with an electric field less than the critical electric field. On the other hand, the MP2 level calculations reveal that the critical electric field for HCl dissociation is about 181 MV cm -1 with almost no exceptions. A comparison of calculations carried out using the MP2 and the B3LYP-D3 levels suggests that the dissociation of HCl embedded in DMSO clusters is bistable at the B3LYP-D3 level, which is an artifact, suggesting that care must be exercised in interpreting the processes of proton transfer. The answer to the question raised as the title of this paper is NO.

Heat loss quantification (HLQ) is an essential step in improving a building's thermal performance and optimizing its energy usage. While this problem is well-studied in the literature, most of the existing studies are either qualitative or minimally driven quantitative studies that rely on localized building envelope points and are, thus, not suitable for automated solutions in energy audit applications. This research work is an attempt to fill this gap of knowledge by utilizing intensive thermal data (on the order of 100,000 plus images) and constitutes a relatively new area of analysis in energy audit applications. Specifically, we demonstrate a novel process using deep-learning methods to segment more than 100,000 thermal images collected from an unmanned aerial system (UAS). To quantify the heat loss for a building envelope, multiple stages of computations need to be performed: object detection (using Mask-RCNN/Faster R-CNN), estimating the surface temperature (using two clustering methods), and finally calculating the overall heat transfer coefficient (e.g., the U-value). The proposed model was applied to eleven academic campuses across the state of North Dakota. The preliminary findings indicate that Mask R-CNN outperformed other instance segmentation models with an mIOU of 73% for facades, 55% for windows, 67% for roofs, 24% for doors, and 11% for HVACs. Two clustering methods, namely K-means and threshold-based clustering (TBC), were deployed to estimate surface temperatures with TBC providing consistent estimates across all times of the day over K-means. Our analysis demonstrated that thermal efficiency not only depended on the accurate acquisition of thermal images but also relied on other factors, such as the building geometry and seasonal weather parameters, such as the outside/inside building temperatures, wind, time of day, and indoor heating/cooling conditions. Finally, the resultant U-values of various building envelopes were compared with recommendations from the American Society of Heating, Refrigerating, and Air-conditioning Engineers (ASHRAE) building standards.

Introduction: GBA mutations have been reported in PD, PDD and DLB - but not associated with cognitive impairment for example in PSP, AD or MSA. However, frequencies of GBA mutations are ethnicity dependent. The present study aims to identify commonly reported GBA mutations (mostly from Asia), among eastern Indian patients with neurodegenerative disorders., Methods: The patient cohort consisting of 198 classical PD cases, 136 PD cases with cognitive impairment, 184 cases with Parkinson Plus syndrome, 46 AD and 241 unrelated controls, from eastern India. Subjects were analyzed for IVS2 + 1A > G, p.Arg120Trp, p.His255Gln, p.Arg257Gln, p.Glu326Lys, p.Asn370Ser, p.Asp409His, p.Leu444Pro, & RecNciI by PCR-RFLP techniques and confirmed by Sanger sequencing method., Results: We have identified only p.Leu444Pro variant among nine cases; three PDD, one DLB, two PD, two PSP and one AD patients in heterozygous condition. The highest frequency for p.Leu444Pro variant was found among PDD subgroup (3.95 %, P = 0.0134). An overall significant overrepresentation of positive family history (P = 0.000049), impaired recent memory (P = 0.0123) was observed among p.Leu444Pro carriers. Further, subgroup analysis for PD, PD-MCI and PDD, revealed statistically significant higher frequency of early age at onset (P = 0.0455), positive family history (P = 0.0025), higher UPDRS III score (off state) (P = 0.006), advanced H&Y stage (P = 0.045) and anxious behaviour (P = 0.0124) among p.Leu444Pro positive patients., Conclusion: The p.Leu444Pro mutation of GBA was found in patients with PD, PDD, DLB, PSP and AD. An Overall higher frequency of positive family history and impaired recent memory are significantly associated with for p.Leu444Pro carriers from eastern India. Our study also ascertains contribution of p.Leu444Pro to an earlier onset of PD, PD-MCI and PDD, higher UPDRS III score (off state) against positive family history background. Furthermore, taking into consideration other Indian studies, we can conclude that p.Leu444Pro mutation plays a limited role in PD and other neurodegenerative disorders., (Copyright © 2021 Elsevier B.V. All rights reserved.)

Background & Objectives: Parkinsonian disorder, including Parkinson's disease (PD), is an aetiologically complex neurodegenerative disorder. Mutations in leucine-rich repeat kinase 2 (LRRK2) gene have been implicated in an autosomal dominant form of PD with variable penetrance. The identification of a common LRRK2 variant (p.Gly2019Ser) in dementia with Lewy bodies indicated its potential role in Parkinsonian disorder. The current study was aimed to identify the p.Gly2019Ser variant in Indian patients with Parkinsonian disorder., Methods: The patient group consisting of 412 classical PD patients, 107 PD patients with cognitive impairment, 107 patients with Parkinson plus syndrome and 200 unrelated controls were recruited from eastern part of India. The allele representing p.Gly2019Ser variant was screened by polymerase chain reaction followed by restriction fragment length polymorphism analysis., Results: The p.Gly2019Ser variant was identified in an East Indian young-onset female PD patient in a heterozygous state having several motor and autonomic problems without disturbed cognition. Her younger brother, sister and elder son harbouring the same mutation were asymptomatic carriers for the variant. However, the influence of DNM3 on decreased disease onset in this family was not clear., Interpretation & Conclusions: Identification of the p.Gly2019Ser variant in only one patient among a large number of Indian patients (n=626) with Parkinsonian disorder in our study suggests a limited role of the LRRK2 variant towards disease pathogenesis., Competing Interests: None

The electric field experienced by the OH group of phenol embedded in the cluster of ammonia molecules depends on the relative orientation of the ammonia molecules, and a critical field of 236 MV cm -1 is essential for the transfer of a proton from phenol to the surrounding ammonia cluster. However, exceptions to this rule were observed, which indicates that the projection of the solvent electric field over the O-H bond is not a definite descriptor of the proton transfer reaction. Therefore, a critical electric field is necessary, but it is not a sufficient condition for the proton abstraction. This, in combination with an adequate solvation of the acceptor ammonia molecule in a triple donor motif that energetically favors the proton transfer process, constitutes necessary and sufficient conditions for the spontaneous proton abstraction. The proton transfer process in phenol-(ammonia) n clusters is statistically favored to occur away from the plane of the phenyl ring and follows a curvilinear path which includes the O-H bond elongation and out-of-plane movement of the proton. Colloquially, this proton transfer can be referred to as a "bend-to-break" process.

Prediction of P losses from manured agricultural fields through surface runoff and tile drainage is necessary to mitigate widespread eutrophication in water bodies. However, present water quality models are weak in predicting P losses, particularly in tile-drained and manure-applied cropland. We developed a field-scale P management model, the Root Zone Water Quality Model version 2-Phosphorus (RZWQM2-P), whose accuracy in simulating P losses from manure applied agricultural field is yet to be tested. The objectives of this study were (i) to assess the accuracy of this new model in simulating dissolved reactive phosphorus (DRP) and particulate phosphorus (PP) losses in surface runoff and tile drainage from a manure amended field, and (ii) to identify best management practices to mitigate manure P losses including water table control, manure application timing, and spreading methods by the use of model simulation. The model was evaluated against data collected from a liquid cattle manure applied field with maize ( L.)-soybean [ (L.) Merr.] rotation in Ontario, Canada. The results revealed that the RZWQM2-P model satisfactorily simulated DRP and PP losses through both surface runoff and tile drainage (Nash-Sutcliffe efficiency > 0.50, percentage bias within ±25%, and index of agreement > 0.75). Compared with conventional management practices, manure injection reduced the P losses by 18%, whereas controlled drainage and winter manure application increased P losses by 13 and 23%, respectively. The RZWQM2-P is a promising tool for P management in manured and subsurface drained agricultural field. The injection of manure rather than controlled drainage is an effective management practice to mitigate P losses from a subsurface-drained field., (© 2019 The Authors. Re-use requires permission from the publisher.)

Background: Parkinson's disease (PD) is the second most common neurodegenerative disease and has a complex etiology. Single nucleotide polymorphisms in the 3'-untranslated region of Fibroblast growth factor 20 (FGF 20) have been reported to be associated with PD; however, the results are controversial. Although FGF20 enhances the survival of dopaminergic neurons, it may also result in PD susceptibility by altering alpha-synuclein expression., Materials and Methods: To identify and characterize genetic risk variants in FGF 20 in Eastern Indian PD patients, 2 SNPs of FGF 20 (rs1721100 and rs2720208) were genotyped in 336 PD cases and 313 ethnically matched controls by PCR-RFLP., Results: We observed statistically significant differences in genotypic and allelic frequencies of rs1721100 between PD cases and controls but not for rs12720208. Haplotype G-C showed a significant protective effect against PD. A functional assay revealed that the risk allele C at rs1721100 has little or no effect on relative luciferase activity from a reporter construct in the presence of miR-3189-3p, whereas allele G results in significant dose-dependent reduction., Conclusion: Our results suggest that FGF 20 is a susceptibility gene for PD in Eastern Indians., (Copyright © 2018. Published by Elsevier B.V.)

Modeling soil phosphorus (P) losses by surface and subsurface flow pathways is essential in developing successful strategies for P pollution control. We used the ICECREAM model to simultaneously simulate P losses in surface and subsurface flow, as well as to assess effectiveness of field practices in reducing P losses. Monitoring data from a mineral-P-fertilized clay loam field in southwestern Ontario, Canada, were used for calibration and validation. After careful adjustment of model parameters, ICECREAM was shown to satisfactorily simulate all major processes of surface and subsurface P losses. When the calibrated model was used to assess tillage and fertilizer management scenarios, results point to a 10% reduction in total P losses by shifting autumn tillage to spring, and a 25.4% reduction in total P losses by injecting fertilizer rather than broadcasting. Although the ICECREAM model was effective in simulating surface and subsurface P losses when thoroughly calibrated, further testing is needed to confirm these results with manure P application. As illustrated here, successful use of simulation models requires careful verification of model routines and comprehensive calibration to ensure that site-specific processes are accurately represented., (Copyright © by the American Society of Agronomy, Crop Science Society of America, and Soil Science Society of America, Inc.)

We review concepts and methods associated with quantum discord and related topics. We also describe their possible connections with other aspects of quantum information and beyond, including quantum communication, quantum computation, many-body physics, and open quantum dynamics. Quantum discord in the multiparty regime and its applications are also discussed.

We investigate the behavior of quantum correlations of paradigmatic quenched disordered quantum spin models, viz., the XY spin glass and random-field XY models. We show that quenched averaged quantum correlations can exhibit the order-from-disorder phenomenon for finite-size systems as well as in the thermodynamic limit. Moreover, we find that the order-from-disorder can become more pronounced in the presence of temperature by suitable tuning of the system parameters. The effects are found for entanglement measures as well as for information-theoretic quantum correlation ones, although the former show them more prominently. We also observe that the equivalence between the quenched averages and their self-averaged cousins--for classical and quantum correlations--is related to the quantum critical point in the corresponding ordered system.

Classical correlation functions of ground states typically decay exponentially and polynomially, respectively, for gapped and gapless short-range quantum spin systems. In such systems, entanglement decays exponentially even at the quantum critical points. However, quantum discord, an information-theoretic quantum correlation measure, survives long lattice distances. We investigate the effects of quenched disorder on quantum correlation lengths of quenched averaged entanglement and quantum discord, in the anisotropic XY and XYZ spin glass and random field chains. We find that there is virtually neither reduction nor enhancement in entanglement length while quantum discord length increases significantly with the introduction of the quenched disorder.

Two new N3O donor ketoxime Schiff bases (HL(1) and HL(2)) have been synthesized by condensing N,N-dimethylethylenediamine with diacetylmonoxime and benzilmonoxime, respectively in a 1:1 ratio. Reaction of Cu(ClO4)2·6H2O with HL(1) resulted in a discrete oximato-bridged dinuclear Cu(II) complex [Cu2(L(1))2(H2O)2](ClO4)2 (1). The same reaction in presence of NaSCN affords the complex {[Cu(II)2(L(1))2][Cu(I)4(μ(1,3)-SCN)4(μ(1,1,3)-SCN)2]}n (2), where partial Cu(II)→Cu(I) reduction is observed. In 2, arrays of [Cu(II)2(L(1))2](2+) cationic units are inserted in between 2D {[Cu(I)4(SCN)6](2-)}n layers and connected via μ(1,1,3)-SCN(-) links, thus forming a 3D network. On the other hand, reaction of Cu(CH3COO)2 and HL(2) in the presence of NaSCN gave rise to a mixed-valence pentanuclear cluster {[Cu(II)2(L(2))2(NCS)]2[Cu(I)(SCN)(μ(1,1)-SCN)(μ(1,3)-SCN)]} (3) where Cu(II) is also partly reduced to Cu(I). In compound 3, two cationic [Cu(II)2(L(2))2(NCS)](+) units are bridged by the anionic [Cu(I)(SCN)3](2-) unit through long Cu-SCN linkages. The ligands and the complexes have been characterized by elemental analysis, UV/Vis and IR spectroscopy. The complexes are further characterized by single crystal X-ray diffraction and variable temperature magnetic (VTM) studies. Finally a complete magneto-structural correlation has been established between compounds 1-3 and all the characterized Cu dimers with a double NO bridge.

Four new dicyanamide (dca) bridged multinuclear Zn(II)-Schiff-base complexes, {[Zn2L(1)(μ1,5-dca)dca]·CH3OH}2 (1), [Zn2L(2)(μ1,5-dca)dca]n (2), [Zn3L(3)2(μ1,5-dca)2]n (3), and [(ZnL(4))2Zn(μ1,5-dca)dca]n (4), have been synthesized using four different Schiff bases L(1)H2 = N,N(/)-bis(3-methoxysalicylidenimino)-1,3-diaminopentane, L(2)H2 = N,N'-bis(5-bromo-3-methoxysalicylidenimino)-1,3-diaminopropane, L(3)H2 = N,N'-bis(5-bromosalicylidenimino)-1,3-diaminopropane, and L(4)H2 = N,N'-bis(5-chlorosalicylidenimino)-1,3-diaminopropane and NaN(CN)2 in order to extend the metal-ligand assembly. The directional properties of linear end-to-end bridging dca ligands have resulted in different metal ion connectivities leading to unique variety of templates in each of the complexes. All the ligands and complexes have been characterized by microanalytical and spectroscopic techniques. The structures of the complexes have been conclusively determined by single crystal X-ray diffraction studies. Thermogravimetric analyses have been performed to investigate the thermal stability of the metal-organic frameworks. Finally, the photoluminescence properties of the complexes as well as their respective ligands have been investigated with a comparative approach.

A mixed valent copper complex [Cu(II)Cu(I)(L)(μ-SCN)(μ(3)-SCN)](n) (LH = N'-((pyridin-2-yl)methylene)acetohydrazide) has been synthesized and characterized. It is a unique example of a 2D mixed valent Cu(II)-Cu(I) interlinked molecular assembly with a very unusual bridging property of the hydrazone ligand. An extraordinary in situ partial Cu(II)→ Cu(I) reduction is observed in this system at room temperature.

Three different ONO donor acetyl hydrazone Schiff bases have been synthesized from the condensation of acetic hydrazide with three different carbonyl compounds: salicylaldehyde (HL(1)), 2-hydroxyacetophenone (HL(2)), and 2, 3-dihydroxybenzaldehyde (HL(3)). These tridentate ligands are reacted with Ni(OOCCF(3))(2)·xH(2)O to yield three new Ni(II) complexes having distorted octahedral geometry at each Ni center: [Ni(L(1))(OOCCF(3))(CH(3)OH)](2) (1), [Ni(L(2))(OOCCF(3))(H(2)O)](2) (2), and [Ni(L(3))(L(3)H)](OOCCF(3))(H(2)O)(1.65)(CH(3)OH)(0.35) (3). The ligands and the complexes have been characterized by elemental analysis and IR and UV-vis spectroscopy, and the structures of the complexes have been established by single crystal X-ray diffraction (XRD) study. 1 and 2 are centrosymmetric dinuclear complexes and are structural isomers whereas 3 is a bis chelated cationic monomer coordinated by one neutral and one monoanionic ligand. O-H···O hydrogen bonds in 3 lead to the formation of a dimer. Slight steric and electronic modifications in the ligand backbone provoke differences in the supramolecular architectures of the complexes, leading to a variety of one, two, and three-dimensional hydrogen bonded networks in complexes 1-3 respectively. Variable temperature magnetic susceptibility measurements reveal that moderate antiferromagnetic interactions operate between phenoxo bridged Ni(II) dimers in 1 and 2 whereas very weak antiferromagnetic exchange occurs through hydrogen bonding and π-π stacking interactions in 3. All complexes are proved to be efficient catalysts for the epoxidation of alkenes by NaOCl under phase transfer condition. The efficiency of alkene epoxidation is dramatically enhanced by lowering the pH, and the reactions are supposed to involve high valent Ni(III)-OCl or Ni(III)-O· intermediates. 3 is the best epoxidation catalyst among the three complexes with 99% conversion and very high turnover number (TON, 396).

Intellectual disability (ID) is of major concern throughout the world, though in ~40% of cases etiology remains unknown (idiopathic ID or IID). Cognitive impairment and behavioral problems are of common occurrence in these subjects and dopamine is known to play an important role in regulating these traits. In the present study the role of functional polymorphisms in three dopaminergic genes, dopamine receptor D4 (DRD4: exon3 VNTR and rs1800955), dopamine transporter (DAT1: 3'UTR VNTR and intron8 VNTR) and catechol-O-methyl transferase (COMT: rs4680 and rs165599), was explored in IID. Probands (n=225), parents (n=298) and ethnically matched controls (n=175) were recruited following DSM-IV. Genotype data obtained was used for population- and family-based statistical analyses. Population-based analysis showed significant association of DRD4 exon3 VNTR 6R allele (P=0.01), DAT1 3'UTR VNTR lower repeat (6R and 7R) alleles (P<0.02) and intron8 VNTR 5R allele (P=0.0012) with IID. Stratified analysis revealed significant association of these alleles (P<0.05) with IID individuals exhibiting severe behavioral problems. On the other hand, preferential transmission of COMT rs4680 A allele and A-A haplotype (P<0.05) was observed specifically in male IID probands without any behavioral problem. Markers failed to show any significant epistatic interaction by MDR analysis. Alleles showing positive association were all reported to confer suboptimal activity to the transcribed proteins. Therefore, an alteration in dopaminergic neurotransmission could be predicted that may lead to impairments in cognition and behavioral problems., (Copyright © 2011 Elsevier Inc. All rights reserved.)