The comparison and quantification of different uncertainties of future climate change involved in the modeling of a hydrological system are highly important for both hydrological modelers and policy-makers. However, few studies have accurately estimated the relative importance of different sources of uncertainty involved in climate change predictions. In this study, an advanced hierarchical uncertainty analysis framework incorporated with a variance-based global sensitivity analysis, was developed to quantify different sources of uncertainty in hydrological projections under climate change. The uncertainties considered in this research are from greenhouse gas emission scenarios (GGES), global climate models (GCMs), hydrological models (Xinanjiang and variable infiltration capacity (VIC) models) and hydrological parameters, and this new methodology was implemented in a humid subtropical basin in southern China. The results indicated that the GCMs and hydrological parameters (GGESs) are the main (least) contributor of uncertainty in the discharge projections at the interannual scale. At the intra-annual scale, GCMs contribute the largest uncertainty of the discharge predictions during summer season, whereas the uncertainty due to GGESs, hydrological model and parameters is generally larger in winter. It was also found that although there is a strong temporal and spatial variability of general sources of uncertainty, this heterogeneity does not affect the importance of uncertainty sources. This study provides a better understanding of the uncertainty sources in hydrological predictions in the context of climate change. And the uncertainty analysis framework used is mathematically rigorous and can be applied to a wide range of climate and hydrological models with different uncertainty sources.

ABSTRACT Rationale , aims, and objectives: Patients covered by the Taiwan National Health Insurance (NHI) program are eligible to receive an implantable cardioverter/defibrillator (ICD) if they had heart failure (HF) or were determined to be at high risk of sudden cardiac death (SCD). The aim of the study was designed to evaluate ICD recipient prognoses with respect to contributory risks. Methods: From the NHI research database, 2194 patients in Taiwan who received an ICD during the 11 year period 2004-2014 was identified and then assigned to either the no heart failure group (NHF, N=978) or the heart failure group (HF, N=1160). Sub-groups of the NHF subjects analyzed further based on the absence (NHFA, n=383) or presence (NHFP, n=595) of observed cardiac arrhythmias. The mortality rates were reported and survival trends were compared between groups. Results:　The mean age of these patients was 61.8+/-15.2 years (men 69.2%). The HF group was older, (65 vs 58) and had significantly more comorbidities. Pharmaceutical and medical resource utilization was also uniformly higher within the HF group. The 30 day (1.8%) and one year (16.6%) mortality rates among the HF patients were 3-4 times higher than in the NHF group. A coexistent major diseases score was constructed and these analyses indicated the disease score was consistently associated with a progressive mortality risk in ICD recipients overall. Conclusions: Of those receiving ICDs, the prognosis for HF patients is poorer than for those in the NHF group which most likely reflects the fact that the HF patients were generally older with more complicated medical conditions.

In tropical rainforests, large-scale deforestation is considered one of the biggest threats to the environment. This threat has been shown to contribute to a loss of biodiversity, carbon storage, and hydrological services such as erosion control, streamflow regulation, and water quality. Interception losses are a much higher proportion of the water budget in areas such as moist tropical forests, where precipitation can exceed 3000 mm per year. Given interception is higher in forests with large canopy storage capacity than low stature vegetation, we aimed to identify the relative differences in leaf wetness duration in Costa Rican premontane forest and adjoining cropland. Biomass alone determines maximum interception storage, but does not determine interception loss, since storage can saturate with relatively small rain events. We aimed to determine if leaf wetness duration (LWD) is positively correlated with interception. Forest leaves stayed wet five times longer than the crop fields, 487 ± 41 minutes compared to 94 ± 37 minutes. Within crop species, papaya took twice the time to dry than taro and sweet potato (137 ± 51 in contrast to 73 ± 23 minutes). Crop heights were well correlated with dry-down rates (r2 = 0.98). These results suggest the possibility of higher runoff and alteration of rainfall recycling in the humid tropics, following tropical forest conversion to cropland.

The Mekong River, one of the world’s great rivers, is facing the disruption of its sediment balance with anthropic reductions in its sediment load and resultant impacts on nutrient fluxes, aquatic ecology and evolution of its river channel, floodplain and delta. Using long-term monitoring data from 1993-2018, we estimated the temporal variability of sediment loads in Tonle Sap and Lower Mekong Rivers in Cambodia, assessing the sediment linkage between Tonle Sap Lake and Mekong River, which are connected by a seasonally reversing flow through the Tonle Sap River. We used data from three monitoring stations established in Cambodia in 1993, from the Mekong at Kratie (upstream) downstream to the Mekong at Chroy Changvar (just upstream of the Tonle Sap confluence), and the Tonle Sap River at Prek Kdam (about 40 km upstream of the Mekong confluence). We estimated the annual sediment in the main Mekong River was 72±38 Mt/yr at Kratie and 78±22 Mt/yr at Chroy Changvar from 1993-2018. Our calculated sediment load for the Lower Mekong River is lower than reported in older studies (prior to the 2000s), which is consistent with sediment trapping by dams on Upper Mekong mainstream and major tributaries built since 1993, and consistent with other recent estimates of sediment load on the Lower Mekong. Our analysis of water discharge and sediment concentration indicates that Tonle Sap Lake provided 0.65±0.6 Mt of sediment annually to the Lower Mekong River from 1995 to 2000. However, since 2001, Tonle Sap Lake has become a sink for sediment, accumulating an average of 1.35±0.7 Mt annually. Net storage of sediment in Tonle Sap Lake reduces the annual sediment transport to the Mekong delta, further compounding the effects of sediment delivery to the Delta resulting from upstream dam construction and instream sand mining.

The design of a compact notch monopole antenna for application in ultra-wide band frequency domain is presented. The enhanced impedance bandwidth of the proposed antenna and a preliminary notch at 4.7 GHz are obtained by creating the square slot in the circular radiating element, an open ended slot is also created in the ground plane just below the microstrip feed-line and an open ended slit ring in the thick protruded stub erected from the upper portion of the square slot in the circular radiating element. The tuning of the notch frequency of 5.5 GHz in the WLAN band of 5-6 GHz as well as the further enhancement of notch is obtained by embedding a split ring resonator (SRR) in the left side of the microstrip feed line. The proposed UWB notch antenna provides the impedance bandwidth of 3.097GHz to 13.326 GHz (fractional bandwidth of 125%). The average measured gain of the proposed antenna is 7.1 dBi which covers the entire UWB band of operation except the notch band of WLAN. The group delay is consistent at around 0.2ns in whole of the UWB operating system except at the WLAN band where the measured group delay is around 2.8ns.

Natural selection often produces traits that enable organisms to detect and avoid infected conspecific or environments deemed to be of high risk for parasite acquisition. We propose that such traits could foster the evolution of dishonest signals of infection. We describe herein instances where dishonest signals of infection could be favored by natural selection and the various costs and benefits likely to be associated with them. We further review the available evidence suggesting that such traits could evolve and the ecological contexts which might foster or impede their evolution. Finally, we provide a model verifying that a stable frequency of dishonest signalers of infection can be maintained in populations, at least in principle, and that the stable frequency of dishonest signalers increases with the prevalence of the infection. We conclude that dishonest signals of infection could evolve and be maintained in a variety of systems and warrant further scrutiny.

We synthesized 1323 combinations of phospholipid fatty acid-derived fungal biomass C (FBC), bacterial biomass C (BBC), and fungi:bacteria (F:B) ratio in topsoil, spanning 11 major biomes. We found that the FBC, BBC, and F:B ratio display clear biogeographic patterns along latitude and environmental gradients including mean annual temperature, mean annual precipitation, net primary productivity, root C density, soil temperature, soil moisture, and edaphic properties. At the biome level, the highest FBC and BBC densities are observed in tundra, at 3684 (95% confidence interval: 1678~8084) mg kg-1 and 428 (237~774) mg kg-1, respectively. The lowest FBC and BBC densities were found in deserts, at 16.92 (14.4~19.89) mg kg-1 and 6.83 (6.1~7.65) mg kg-1, respectively. While the F:B ratio ranges from 1.8 (1.6~2.1) in savanna to 8.6 (6.7~11.0) in tundra. Combining an empirical model of F:B ratio with the global dataset of soil microbial biomass C, we then produced global maps for FBC and BBC in 0-30 cm topsoil. Global stock of C was estimated to be 12.6 (6.6~16.4) Pg C in FBC and 4.3 (0.5~10.3) Pg C in BBC in topsoil. This work creates a benchmark for explicit use of microbial data in modelling biosphere-atmosphere feedbacks in a changing environment.

The increase in human activities is one of the important factors affecting the value of ecosystem services. However, understanding of the driving mechanisms of human activities is limited. We established a deep learning model to approximate the ecosystem service value (ESV) of Nanjing City using 23 socioeconomic factors. A multi-view analysis was then conducted on feasible impact mechanisms using model disassembly. The results indicated that factors such as the proportion of ecological waters in the land-use structure and secondary industry output value had their own independent effects on ESV. Other intrinsically related factors, for instance, industrial water consumption and industrial electricity consumption, were likely to be composited together to affect ESV.

Reproductive character displacement is a pattern whereby sympatric lineages diverge more in reproductive character morphology than allopatric lineages. This pattern has been observed in many plant species, but comparably few have sought to disentangle underlying mechanisms. Here, in a hyperdiverse lineage of Neotropical plants (Ruellia; Acanthaceae), we present evidence of reproductive character displacement in a macroevolutionary framework (i.e., among species) and document mechanistic underpinnings. In a series of inter-specific hand pollinations in a controlled glasshouse environment, we found that crosses between species that differed more in overall flower size, particularly in style length, were significantly less likely to produce viable seeds. Further, species pairs that failed to set seed were more likely to have sympatric distributions in nature. While these findings could result from competition for pollinators or differential fusion of sympatric populations based on variable crossability, our results instead lend support for a role of reinforcement whereby selection has acted to increase reproductive barriers between sympatric species, especially given divergence in floral traits less likely to be under selection by pollinators (i.e., style length). Our results add to growing evidence that character displacement contributes to exceptional floral diversity of angiosperms.

Mountain habitats physically isolated from one another (“sky islands”) represent a unique system for studying dispersal in seemingly isolated populations. The Cape Fold Belt of southwest South Africa forms a sky island archipelago of high-altitude mountain fynbos of which the Cape Rockjumper Chaetops frenatus is an avian-endemic. Continued contraction of habitat due to increasing temperatures may be causing further isolation of C. frenatus populations beyond their dispersal capacities, resulting in currently declining populations in warmer areas of their habitat. In this study, we sequenced two mitochondrial loci and one nuclear locus of 73 C. frenatus samples from 13 localities representing 8 mountain ranges. We found (1) low overall genetic diversity, (2) no evidence for geographically-based genetic structuring, and (3) no evidence for inbreeding within localities. While this may indicate birds are effectively dispersing, it may also indicate strong selective pressure is being placed on their specific genotype. Haplotype networks suggested that C. frenatus may have experienced a bottleneck or founder effect in their recent genetic past —- a result supported by a significantly negative Tajima’s D value. As the first avian genetic study to arise from a range-restricted species of the Cape Fold Belt sky islands, our results show no evidence that C. frenatus are unable to disperse across inhospitable lowland habitat, and thus may not experience isolation due to climate change. We thus potentially found further support that selective pressure in species with highly specialized habitat niches may have a stronger effect than dispersal limitations.

Abstract Aims In the era of personalized therapy liquid biopsy is considered an important diagnostic tool in the clinical management of cancer patients. Tissue specimen represents “gold standard” for molecular evaluation of specific gene targets alterations that lead cancer patients to benefit of a “tailed therapy” based on molecular features of the tumor. This innovative source of nucleic acids was introduced in clinical setting only for NSCLC patients to test Epidermal Grow Factor Receptor (EGFR) mutations when tissue is not available or to monitor acquired resistance mutation after a first line of treatment. The study aimed at assessing the diagnostic potential of liquid biopsy in balanced tertiary screening modeling. Methods From 2014 to 2019 molecular diagnostics activity performed on liquid biopsy specimens in the Predictive Diagnostic laboratory of AOU Federico II were reviewed. Laboratory data were collected in SPSS. Non parametric analysis were performed in order to test the differences between patients WILD TYPE or not. A multivariate logistic model was performed in order to assess the effect of mutation, age and sex, on the tumor progression. The results of the revision concern 515 total cases (almost of all plasma or peripheral blood) allowed to evaluate the liquid biopsies for women and men. The average age of the Patients is 66.3 years, and the 25 percentile is 59 years. Results The cases are 221 basal and 294 by progression after first line TKIs treatment. The cases with mutation, as expected, have an OR 4,15 compared to the basal to have a tumor progression (95% IC: 2,7 - 6,3) regardless of sex and age. The mutations detected were 131 from different types of lung carcinomas.Conclusions Working on case data, specifying the characteristics of the Patients with mutations will drive a further estimate in tertiary prevention screening designs

The unusual monosaccharaides such as Deoxy-hexose sugars, including methyl-pentose and aldo-pentose are promising and important sugars in life science, which have enormous chemotherapeutic and pharmaceutical applications. However, little research on H-bond interactions in these systems has been reported. The aldo-pentose has a proton instead of the CH2OH group on C5; conversely, methyl-pentose has a CH3 group on C5. The aim of the present study is to investigate the role and nature of intramolecular H-bonds on acidity of CH3-pentose sugars (L-fucose and L-rhamnose) and aldo-pentose sugars (D-xylose, L-lyxose, D-ribose and L-arabinose) using B3LYP/6-311++G(d,p) level. The calculated acidity values (∆Hacid) of these Dexoy-hexose were found to be from 343 to 369 kcal.mol-1, indicating they are stronger acid than ethanol and 2-propanol with the acidity values of 378.3 and 375.1 kcal.mol-1, respectively. This is related to the stabilization of the conjugate bases of these sugar through intramolecular H-bonds, which were analyzed in this study using AIM and NBO methods.

A fluorescent sensor based on a diketopyrrolopyrrole (DPP) derivative for protein detection was designed and tested in urine samples. The DPP derivative emits visible light as a solid, making this molecule particularly appealing as a recognition molecule for a sensing optical fibre. In the presence of proteins, the sensor displayed a fluorescence enhancement. The sensor linear dynamic range for protein ranges from 10 mg L-1 to 100 mg L-1. Detection limit (LOD) of this fluorescent optrode was better than the one of the classical spectrophotometric Biuret method and similar to the LOD of the spectrophotometric Ponceau-S/TCA method. Economy of reagents and time is a clear advantage of the analytical method based on the optrode we are now proposing, regarding the Ponceau-S/TCA, thanks to the reversibility of recognition layer, and to the needleless of treating the standards with trichloroacetic acid, and consequently of centrifuging them. Besides, the most common interferences in protein determination by classical spectrophotometric methods, like sodium dodecyl sulfate, acetone, and glucose, do not affect the optrode response, neither does fluoride ion. The new fluorescent optrode was tested in the determination of total proteins in urine from healthy individuals (low concentrations). Results were not statistically different from the ones obtained with the Ponceau-S/TCA spectrophotometric method.

Rationale, aims and objectives: Pregnant women at vaginal labor may occur uterine rupture, especially these who had previous caesarean section (CS). Lower uterine segment (LUS) dehiscence is different from uterine rupture, which may not cause serious event. The objective of this study was to investigate the outcome of pregnant women with previous caesarean section (CS) after sonographic evaluation revealing lower uterine segment (LUS) dehiscence. Methods: 107 pregnant women with previous CS and LUS thickness <1.0 mm were recruited, the LUS and myometrium was measured, and ultrasound findings suggestive of uterine rupture were compared with findings at laparotomy. The included pregnant women were assigned into two groups, including 64 pregnant women had vaginal delivery at full-term and 43 pregnant women underwent repeat CS at preterm. Results: Ultrasound findings suggestive of uterine rupture and dehiscence were 18 and 89 women, respectively; 10 of them developed uterine rupture, and the incidence of uterine rupture was 9.34%. The sensitivity, specificity, accuracy, positive and negative predictive values of ultrasound for the evaluation of LUS dehiscence and rupture were 100.00%, 91.75%, 92.52%, 55.56%, and 100%, respectively. There was no severe maternal obstetric complication, one fetus died, and the other fetuses were born with a 5-minute Apgar score of 7-10. Conclusions: Pregnant woman with previous CS and LUS myometrial thickness < 1.0mm has higher risk of LUS rupture. LUS rupture is usually not catastrophic if it is managed timely. If there are no findings suggestive of LUS rupture by ultrasound, the gestation can sustain uneventfully to term under closely monitoring.

Introduction: Hand-held dynamometry (HHD) is a technique used for evaluating muscle strength. The reproducibility and reliability of this instrument have been little reported. Method: Healthy individuals aged >18 years were recruited. Isometric strength was tested for ten upper limb muscle groups. The fixed method was performed using a system with suction cups connected to the dynamometer through an inelastic belt. However, during the non-fixed method, the examiner supported the device with the hand. The reproducibility and reliability were calculated using the intraclass correlation coefficient (ICC). Result: A total of 25 right-handed volunteers participated. The reliability ICC values (0.89-0.99) of the non-fixed method were higher than those of the fixed method (0.43-0.85). The reproducibility of the non-fixed method was also superior to that of the fixed method. Discussion: The comparison between the HHD methods suggested the non-fixed method has greater reproducibility and reliability.

BACKGROUND: In low flow oxygen therapy, FIO2 is difficult to measure in spontaneously breathing patients due to room air dilution and dead space rebreathing, especial in impairments respiratory mechanics. This study determined oxygen concentrations with different tidal volumes and respiratory rates among different lung mechanics and provided equations to estimate oxygen concentrations during standard nasal cannula oxygen therapy. METHODS: Two Training & Test Lung models were used in this study. One simulated spontaneous breathing, whereas the other included an expiratory gas modification bellow. Three lung mechanics [normal (R5/C60), restrictive (R20/C80) and obstructive (R5/C40)] were designed, and spontaneous breathing settings for different tidal volumes(VT) and respiratory rates(f) were simulated by the mechanical ventilator. The nasal cannula used flows of 1, 3 and 5L/min; peak inspired oxygen concentration (FO2 insp.) and pre-inspired oxygen concentration (FO2 pre-insp.) were measured. RESULTS: Increased VT caused a decreased FO2 insp. and FO2 pre-insp., except at 1L/min oxygen flow with a high f (30breaths/min). Multiple regression analysis showed oxygen flow rate, VT and f as the most important factors in predicting oxygen delivery during nasal cannula therapy. Therefore, we provided equations to predict oxygen concentration for managing patients with acute and chronic lung diseases. CONCLUSIONS: Our study suggested that under low-flow nasal cannula therapy, various lung mechanics and respiratory patterns in the normal, restrictive and obstructive lung models will affect the oxygen concentration.

Rationale, aims and objectives: Little is known about the effect of electronic audit and feedback (A&F) in primary care and its features affecting intervention effectiveness. The aim of this systematic review is: 1) to assess electronic A&F’s effectiveness in primary care and 2) to investigate facilitating factors of electronic A&F in primary care, as proposed in previous research. These factors are the use of benchmarks, frequency, cognitive load and evidence-based aspect of the feedback. Methods: The authors searched MEDLINE, Embase, CINAHL and CENTRAL from 2010 onwards by replicating the search strategy provided in the last Cochrane review on A&F. Two independent reviewers assessed the records for their eligibility, performed the data extraction and evaluated the risk of bias of the included studies using a tool provided by Cochrane. Results: Our search resulted in 8,744 records, including the 140 RCTs from the last Cochrane Review, of which 431 full-text articles were assessed for their eligibility. Twenty-nine articles were included, of which 22 studies (76%) showed an effect of the electronic A&F intervention. Of these, only 3 studies (10.5%), targeting the quality of diabetes care and the prescription of antibiotics by dentist & physicians, met all the investigated feedback features and were effective. There was a high heterogeneity in the results and the design of the A&F interventions, causing a meta-analysis to be unreliable. Conclusion: This systematic review included 29 articles describing an electronic A&F intervention in primary care, of which 22 studies (76%) showed an effect of the intervention. It was not feasible to compare the different electronic A&F interventions and their facilitating factors because they were designed and implemented very diversely. Developing a framework or methodology for automated A&F interventions in primary care could be useful for investigating future interventions although further research is necessary.

The expense of quantum chemistry calculations significantly hinders the search for novel catalysts. Here, we provide a tutorial for using an easy and highly cost-efficient calculation scheme called alchemical perturbation density functional theory (APDFT) for rapid predictions of binding energies of reaction intermediates and reaction barrier heights based on Kohn-Sham density functional theory reference data. We outline standard procedures used in computational catalysis applications, explain how computational alchemy calculations can be carried out for those applications, and then present bench marking studies of binding energy and barrier height predictions. Using a single OH binding energy on the Pt(111) surface as a reference case, we use computational alchemy to predict binding energies of 32 variations of this system with a mean unsigned error of less than 0.05 eV relative to single-point DFT calculations. Using a single nudged elastic band calculation for CH4 dehydrogenation on Pt(111) as a reference case, we generate 32 new pathways with barrier heights having mean unsigned errors of less than 0.3 eV relative to single-point DFT calculations. Notably, this easy APDFT scheme brings no appreciable computational cost once reference calculations are done, and this shows that simple applications of computational alchemy can significantly impact DFT-driven explorations for catalysts. To accelerate computational catalysis discovery and ensure computational reproducibility, we also include Python modules that allow users to perform their own computational alchemy calculations.Keywords --- Computational catalysis, density functional theory (DFT), adsorption energies, nudged elastic band calculations, binding energies, barrier heights 

Objectives: Older adults living in long-term care facilities (LTCFs) are particularly at risk during transitions in care, most notably from acute care back to their LCTF. Issues surrounding miscommunication of information or medications are often mentioned as important challenges. Transitional care interventions (TCi) have emerged as solutions to improve outcomes. The objective of this review was therefore to determine the effects of TCi on several indicators of quality of care, clinical outcomes, healthcare services use and satisfaction among older patients discharged from acute care to LTCFs. Methods: Medline, CINAHL, EMBASE, Cochrane Central and Social Work Abstracts were searched. Study selection (title/abstract, full-text), data extraction and assessment of study quality were conducted by two independent reviewers. A narrative synthesis of the data was performed. Results: From the 5,506 references identified, 11 were included. Eight studies reported on quality of care: six on medication problems, and two on advance directives. Four studies reported on clinical outcomes: three on mortality, two on mobility/function and one on confusion/behavioral symptoms. Seven studies reported on healthcare services use: six on hospital readmissions/ED visits, and five on hospital days. Three studies reported on satisfaction with TCi. While satisfaction levels were high with TCi, other outcomes were inconclusive. Medications problems appeared to be the outcome most likely to benefit from TCi. Discussion: TCi targeting the acute to long-term care transition have obtained inconclusive results so far. More studies investigating the outcomes of quality of care, clinical outcomes, healthcare services use are needed.

It is predicted that failure to address the antibiotic-resistance crisis will result in an annual death rate of 10 million people by the year 2050. To grapple with the challenges of the impending crisis, there is an urgent need for novel anti-bacterial agents and rapid diagnostic tools. Here, we developed a novel monoclonal antibody – known as mAb-EspB-B7 – that targets EspB, a component within the bacterial type 3 secretion system (T3SS), which is mainly expressed in Gram-negative pathogens and is essential for bacterial infectivity. We found that mAb-EspB-B7 has high affinity and specificity towards recombinant and native EspB proteins, is stable over a range of pH levels, temperatures and salt concentrations, and retains its functionality in human serum. We identified the epitope for mAb-EspB-B7 and validated it by competitive ELISA. Since this epitope is conserved across several T3SS-harboring pathogens, mAb-EspB-B7 holds great potential for development as an anti-bacterial agent or as the active component in precise and rapid diagnostic tools.

Microfluidics (MF) is becoming the next step of integrated platforms for molecular diagnostics, where isothermal schemes allow further simplification of DNA detection and quantification protocols. MF for loop-mediated isothermal amplification (LAMP) is today the focus of a new generation of chip-based devices for molecular detection towards fast and automated nucleic acid quantification. Here, we integrated MF and digital droplet LAMP (ddLAMP) on a chip that allows droplet generation, amplification and target quantification. This multilayer 3D chip is produced using a low-cost and extremely adaptable production process using direct laser writing technology in Shrinky-dinks polystyrene plastic sheets in less than 30 minutes. ddLAMP and target quantification were performed directly on chip showing a high correlation between target concentration and positive droplet score. We validate this ddLAMP integrated chip via the amplification of targets between 5 and 500,000 copies/reaction under 60 min. Moreover, on-chip ddLAMP was performed in a 10 µL volume, with a limit of detection of 5 copies/µL of target. This technology was applied to quantify a cancer biomarker, c-MYC, but it can be further extended to any other disease biomarker.

The diiodine molecule as Janus-faced ligand was evidenced by Rogachev and Hoffmann [A.Y. Rogachev et al., JACS, 2013, 135, 3262] through an exhaustive investigation based on the Molecular Orbital Theory (MOT), Natural Bond Orbital (NBO), and Energy Decomposition Analysis (EDA). In the present article the same conclusions were attained when applying the dual descriptor (DD or second-order Fukui function) on the same molecule. An advantage of DD lies on the fact of being an orbital-free descriptor, meaning that it is based only upon total electron density when written in its most accurate operational formula. In addition, the present work is an application of the generalized operational formula of the dual descriptor published in 2016 so allowing to predict the same coordination modes as experimentally known: bent “end-on” and linear “end-on”

In his present contribution, Peverati addresses whether the number of degrees of freedom influence the accuracy and applicability of a density functional. Overall, this question is of interest, particularly to DFT developers and Peverati answers it appropriately. Therefore, I find this work suitable for IJQC. That being said, I have to raise two major points and a couple of minor ones that should be addressed before this manuscript can be accepted for publication. I therefore recommend a revision. Note that I prefer to remain anonymous. While I appreciate that referee reports are published alongside a paper, making the reviewer public may actually have the undesired effect that reviewers are reluctant to be honest in their assessment, which ultimately hampers the production of high-quality publications.

The number of reservoirs in the world is increasing year by year, which will inevitably affect the downstream runoff and baseflow recession characteristics. In this paper, the impact of Chaersen Reservoir (Northeast China) on downstream runoff and baseflow recession characteristics is studied using a pre post comparison method, and the influence of climate change is excluded using two upstream sub-watersheds as control basins. In addition, the impact mechanism of the reservoir is further explored. The results show that the increased direct and indirect water consumption after the construction of the reservoir results in a 14% reduction in the average streamflow of the downstream Zhenxi Station. At the same time, the construction of the reservoir causes the baseflow at the recession stage to increase by a relatively constant value (about 1m3/s), which leads the log(|dQ/dt|) vs. log(Q) points at the low flow stage to shift to the right. This eventually results in a decrease in the recession coefficient a by about 60% and an increase of b by about 24%. The log(|dQ/dt|) vs. log(Q) scatter of the recession process after adding a constant flow is no longer in a strict linear relationship. And the master recession curve obtained by the traditional linear parameterization method is only an average approximation, which will overestimate the streamflow in the middle recession stage and underestimate the streamflow in the late stage.