bluuebunny/crossref_metadata_2025 huggingface dataset:
Design rules for strong electro-optic materials
Authors: Hamze Ali K. , Reynaud Marc , Geler-Kremer Jacqueline , Demkov Alexander A.
Published: August 2020

The explosive rise of silicon photonics has led to renewed interest in the electro-optic (EO) or Pockels effect due to its potential uses in many next generation device applications. To find materials with a strong EO response in thin film form, which are essential for low power and small footprint devices, one needs to find a general design rule for strong Pockels materials. To elucidate what makes the Pockels effect strong, we study the effect in LiB3O5 (LBO) and CsB3O5 (CBO) and use these materials as prototypical examples of where conventional wisdom breaks down. We find the Pockels tensor components to be extremely small in both materials, despite the large degree of anharmonicity in the crystals, which has been used as a proxy for the presence of nonlinear electronic effects. We relate the lack of EO response to the large optical phonon frequencies (despite the relatively large Raman susceptibility) in LBO and to the small Raman susceptibility (despite the low phonon frequencies) in CBO, respectively. We shed light on the underlying physical phenomena behind the Raman susceptibility, which we find to be intimately linked to the electron–phonon coupling strength of the near-edge electronic states, and identify a route to discovering new strong EO materials.
Temporal Wheeler’s delayed-choice experiment based on cold atomic quantum memory
Authors: Dong Ming-Xin , Ding Dong-Sheng , Yu Yi-Chen , Ye Ying-Hao , Zhang Wei-Hang , Li En-Ze , Zeng Lei , Zhang Kan , Li Da-Chuang , Guo Guang-Can , Shi Bao-Sen
Published: August 2020

Nowadays the most intriguing features of wave-particle complementarity of single-photons are exemplified by the famous Wheeler’s delayed-choice experiment with linear optics, nuclear magnetic resonance, and integrated photonic device systems in the optical platform. Until now, the delayed-choice experiments are demonstrated by either massless photons or massive particles, such as atoms, however, there is no report demonstrating Wheeler’s ideas in a hybrid system which consists of photons and atoms simultaneously. Here, we demonstrate a Wheeler’s delayed-choice experiment in an interface of light and atomic memory, in which the cold atomic memory makes the heralded single-photon divided into a superposition of atomic collective excitation and leaked pulse, thus acting as memory-based beam-splitters. We observe the intermediate states between particle and wave behavior by changing the relative proportion of the quantum random number generator, the second memory efficiency, and the relative storage time of two memories. The reported results confirm Bohr’s view that it makes no sense to illustrate the wave-like or particle-like behavior of light and matter before the measurement happens, and are helpful for improving our comprehension of the complementarity principle under the interface of light-atom interaction.
Multiomics data integration unveils core transcriptional regulatory networks governing cell-type identity
Authors: Jung Sascha , del Sol Antonio
Published: August 2020

A plethora of computational approaches have been proposed for reconstructing gene regulatory networks (GRNs) from gene expression data. However, gene regulatory processes are often too complex to predict from the transcriptome alone. Here, we present a computational method, Moni, that systematically integrates epigenetics, transcriptomics, and protein–protein interactions to reconstruct GRNs among core transcription factors and their co-factors governing cell identity. We applied Moni to 57 datasets of human cell types and lines and demonstrate that it can accurately infer GRNs, thereby outperforming state-of-the-art methods.
From data to decisions: understanding information flows within regulatory water quality monitoring programs
Authors: Kumpel Emily , MacLeod Clara , Stuart Kara , Cock-Esteb Alicea , Khush Ranjiv , Peletz Rachel
Published: August 2020

Most countries maintain regulatory requirements for testing of drinking water supplies to guide treatment procedures and ensure safe water delivery to consumers. It is unclear, however, if water quality data are always used effectively, particularly in low-resource settings. Efforts to improve the use of water quality data will benefit from a comprehensive understanding of existing systems for managing and sharing information. This study evaluates the methods used to organize, analyze, and transmit drinking water quality data among 26 water supplier or surveillance institutions and two regulatory agencies in six countries of sub-Saharan Africa. Following extensive qualitative and quantitative data collection, we developed data flow diagrams to map formal and informal water quality networks. We found high levels of similarities between the information systems established by different institutions operating under different regulatory structures. We determined that the key barriers to information flows were the limited aggregation and analysis of data and the poor enforcement of data sharing requirements. Our results suggest that broad reforms are necessary to improve the use of these water quality data to manage water safety. These measures could include strengthening enforcement of testing and reporting, building staff capacity for managing and using data, and integrating collection of water quality data with other information systems.
Seventy-year long record of monthly water balance estimates for Earth’s largest lake system
Authors: Do Hong X. , Smith Joeseph P. , Fry Lauren M. , Gronewold Andrew D.
Published: August 2020

We develop new estimates of monthly water balance components from 1950 to 2019 for the Laurentian Great Lakes, the largest surface freshwater system on Earth. For each of the Great Lakes, lake storage changes and water balance components were estimated using the Large Lakes Statistical Water Balance Model (L2SWBM). Multiple independent data sources, contributed by a binational community of research scientists and practitioners, were assimilated into the L2SWBM to infer feasible values of water balance components through a Bayesian framework. A conventional water balance model was used to constrain the new estimates, ensuring that the water balance can be reconciled over multiple time periods. The new estimates are useful for investigating changes in water availability, or benchmarking new hydrological models and data products developed for the Laurentian Great Lakes Region. The source code and inputs of the L2SWBM model are also made available, and can be adapted to include new data sources for the Great Lakes, or to address water balance problems on other large lake systems.
Evaluating the integrity of forested riparian buffers over a large area using LiDAR data and Google Earth Engine
Authors: Zurqani Hamdi A. , Post Christopher J. , Mikhailova Elena A. , Cope Michael P. , Allen Jeffery S. , Lytle Blake A.
Published: August 2020

Spatial and temporal changes in land cover have direct impacts on the hydrological cycle and stream quality. Techniques for accurately and efficiently mapping these changes are evolving quickly, and it is important to evaluate how useful these techniques are to address the environmental impact of land cover on riparian buffer areas. The objectives of this study were to: (1) determine the classes and distribution of land cover in the riparian areas of streams; (2) examine the discrepancies within the existing land cover data from National Land Cover Database (NLCD) using high-resolution imagery of the National Agriculture Imagery Program (NAIP) and a LiDAR canopy height model; and (3) develop a technique using LiDAR data to help characterize riparian buffers over large spatial extents. One-meter canopy height models were constructed in a high-throughput computing environment. The machine learning algorithm Support Vector Machine (SVM) was trained to perform supervised land cover classification at a 1-m resolution on the Google Earth Engine (GEE) platform using NAIP imagery and LiDAR-derived canopy height models. This integrated approach to land cover classification provided a substantial improvement in the resolution and accuracy of classifications with F1 Score of each land cover classification ranging from 64.88 to 95.32%. The resulting 1-m land cover map is a highly detailed representation of land cover in the study area. Forests (evergreen and deciduous) and wetlands are by far the dominant land cover classes in riparian zones of the Lower Savannah River Basin, followed by cultivated crops and pasture/hay. Stress from urbanization in the riparian zones appears to be localized. This study demonstrates a method to create accurate high-resolution riparian buffer maps which can be used to improve water management and provide future prospects for improving buffer zones monitoring to assess stream health.
Multicentric evidence of emotional impairments in hypertensive heart disease
Authors: Yoris Adrián , Legaz Agustina , Abrevaya Sofía , Alarco Sofía , López Peláez Jéssica , Sánchez Ramiro , García Adolfo M. , Ibáñez Agustín , Sedeño Lucas
Published: August 2020

The mechanisms underlying emotional alterations constitute a key research target in neuroscience. Emerging evidence indicates that these disruptions can be related to abnormal interoception (i.e., the sensing of visceral feelings), as observed in patients with cardiodynamic deficits. To directly assess these links, we performed the first multicenter study on emotion recognition and interoception in patients with hypertensive heart disease (HHD). Participants from two countries completed a facial emotion recognition test, and a subsample additionally underwent an interoception protocol based on a validated heartbeat detection task. HHD patients from both countries presented deficits in the recognition of overall and negative emotions. Moreover, interoceptive performance was impaired in the HHD group. In addition, a significant association between interoceptive performance and emotion recognition was observed in the control group, but this relation was abolished in the HHD group. All results survived after covariance with cognitive status measures, suggesting they were not biased by general cognitive deficits in the patients. Taken together, these findings suggest that emotional recognition alterations could represent a sui generis deficit in HHD, and that it may be partially explained by the disruption of mechanisms subserving the integration of neuro-visceral signals.
Predictions of melatonin suppression during the early biological night and their implications for residential light exposures prior to sleeping
Authors: Rea Mark S. , Nagare Rohan , Figueiro Mariana G.
Published: August 2020

The magnitude of nocturnal melatonin suppression depends upon the spectrum, amount, and duration of light exposure. The functional relationship between melatonin suppression and the light spectrum and amount have been previously described. Only one duration-dependent parameter was needed to extend this functional relationship to predict nocturnal melatonin suppression during the early biological night from a variety of published studies. Those predictions suggest that ambient lighting commonly found in North American homes will not suppress melatonin for durations up to 3 h, whereas extended use of self-luminous displays in the home prior to sleep can.
Impact of coupling topology upon noise robustness of small optical reservoirs
Authors: Cheng Tian-You , Liu Ching-Chuan , Jhou Da-Ya , Chen Chii-Chang
Published: August 2020

In this work, we perform the numerical investigation of the performance of the small optical reservoir computing (RC) systems with four neurons using the commercial software for optical fiber communication system. The small optical RC system consists of the components of the optical fiber communication. The nonlinear function which is required in RC is provided by the erbium-doped optical fiber amplifiers (EDFA). We demonstrate that the EDFA should be operated in the saturated or non-linear regime to obtain a better performance of the small optical RC system. The performance of the small optical RC systems for different topological neuron structures is investigated. The results show that the interconnection between the neurons could offer a better performance than the systems without interconnection between the neurons. Moreover, the input signals with different noise levels are launched into the systems. The results show that the small optical RC system can classify the noisy input optical waveforms even when the signal-to-noise ratio is as low as − 2.55 dB.
Machine learning for RNA sequencing-based intrinsic subtyping of breast cancer
Authors: Cascianelli Silvia , Molineris Ivan , Isella Claudio , Masseroli Marco , Medico Enzo
Published: August 2020

Stratification of breast cancer (BC) into molecular subtypes by multigene expression assays is of demonstrated clinical utility. In principle, global RNA-sequencing (RNA-seq) should enable reconstructing existing transcriptional classifications of BC samples. Yet, it is not clear whether adaptation to RNA-seq of classifiers originally developed using PCR or microarrays, or reconstruction through machine learning (ML) is preferable. Hence, we focused on robustness and portability of PAM50, a nearest-centroid classifier developed on microarray data to identify five BC “intrinsic subtypes”. We found that standard PAM50 is profoundly affected by the composition of the sample cohort used for reference construction, and we propose a strategy, named AWCA, to mitigate this issue, improving classification robustness, with over 90% of concordance, and prognostic ability; we also show that AWCA-based PAM50 can even be applied as single-sample method. Furthermore, we explored five supervised learners to build robust, single-sample intrinsic subtype callers via RNA-seq. From our ML-based survey, regularized multiclass logistic regression (mLR) displayed the best performance, further increased by ad-hoc gene selection on the global transcriptome. On external test sets, mLR classifications reached 90% concordance with PAM50-based calls, without need of reference sample; mLR proven robustness and prognostic ability make it an equally valuable single-sample method to strengthen BC subtyping.
Hypoxic gene expression in chronic hepatitis B virus infected patients is not observed in state-of-the-art in vitro and mouse infection models
Authors: Liu Peter Jianrui , Harris James M. , Marchi Emanuele , D’Arienzo Valentina , Michler Thomas , Wing Peter A. C. , Magri Andrea , Ortega-Prieto Ana Maria , van de Klundert Maarten , Wettengel Jochen , Durantel David , Dorner Marcus , Klenerman Paul , Protzer Ulrike , Giotis Efstathios S. , McKeating Jane A.
Published: August 2020

Hepatitis B virus (HBV) is the leading cause of hepatocellular carcinoma (HCC) worldwide. The prolyl hydroxylase domain (PHD)-hypoxia inducible factor (HIF) pathway is a key mammalian oxygen sensing pathway and is frequently perturbed by pathological states including infection and inflammation. We discovered a significant upregulation of hypoxia regulated gene transcripts in patients with chronic hepatitis B (CHB) in the absence of liver cirrhosis. We used state-of-the-art in vitro and in vivo HBV infection models to evaluate a role for HBV infection and the viral regulatory protein HBx to drive HIF-signalling. HBx had no significant impact on HIF expression or associated transcriptional activity under normoxic or hypoxic conditions. Furthermore, we found no evidence of hypoxia gene expression in HBV de novo infection, HBV infected human liver chimeric mice or transgenic mice with integrated HBV genome. Collectively, our data show clear evidence of hypoxia gene induction in CHB that is not recapitulated in existing models for acute HBV infection, suggesting a role for inflammatory mediators in promoting hypoxia gene expression.
Impregnation of pectin-cedarwood essential oil nanocapsules onto mini cotton bag improves larvicidal performances
Authors: Kala Smriti , Sogan Nisha , Naik S. N. , Agarwal Amrish , Kumar Jitendra
Published: August 2020

The use pesticide is one of the indispensable means to combat mosquito borne diseases. However, the repeated use of synthetic pesticides has induced resistance in the vector pest along with undesirable impact on the environment. The biodegradability, non-persistent and user’s safety are the root cause to prefer plant-derived pesticides to synthetic ones. The botanical based pesticides tend to degrade rapidly under the influence of several environmental factors. For the feasible application as pesticides, the plant products are formulated either as liquid or as purely solid. Despite well-established formulation technology in pesticide delivery, their handling trouble is being ignored. There is difficulty in liquid formulation of pesticide products, as they are prone to splashing and spillage, resulting in contamination, wastage and direct exposure to skin; whereas a solid formulation tends to produce dust. In the present work, cedarwood (Cedrus deodara) essential oil embedded pectin nanocapsules were produced. The nanocapsules were characterized according to their morphology, size, encapsulation efficiency and thermal stability. Furthermore, the nanocapsules were impregnated onto mini cotton tea bags to be employed as RTU (ready to use) formulation for treating the breeding sites of mosquitoes. The larvicidal activity of the bags treated with pectin-cedar wood nanocapsules was assessed against malaria vector, Anopheles culicifacies and 98% mortality was recorded till 4 weeks, this suggests its potential and hassle free applications in controlling mosquito vector.
Differences in epidemic spread patterns of norovirus and influenza seasons of Germany: an application of optical flow analysis in epidemiology
Authors: Stegmaier Tabea , Oellingrath Eva , Himmel Mirko , Fraas Simon
Published: August 2020

This analysis presents data from a new perspective offering key insights into the spread patterns of norovirus and influenza epidemic events. We utilize optic flow analysis to gain an informed overview of a wealth of statistical epidemiological data and identify trends in movement of influenza waves throughout Germany on the NUTS 3 level (413 locations) which maps municipalities on European level. We show that Influenza and norovirus seasonal outbreak events have a highly distinct pattern. We investigate the quantitative statistical properties of the epidemic patterns and find a shifted distribution in the time between influenza and norovirus seasonal peaks of reported infections over one decade. These findings align with key biological features of both pathogens as shown in the course of this analysis.
Exhaled breath compositions under varying respiratory rhythms reflects ventilatory variations: translating breathomics towards respiratory medicine
Authors: Sukul Pritam , Schubert Jochen K. , Zanaty Karim , Trefz Phillip , Sinha Anupam , Kamysek Svend , Miekisch Wolfram
Published: August 2020

Control of breathing is automatic and its regulation is keen to autonomic functions. Therefore, involuntary and voluntary nervous regulation of breathing affects ventilatory variations, which has profound potential to address expanding challenges in contemporary pulmonology. Nonetheless, the fundamental attributes of the aforementioned phenomena are rarely understood and/or investigated. Implementation of unconventional approach like breathomics may leads to a better comprehension of those complexities in respiratory medicine. We applied breath-resolved spirometry and capnometry, non-invasive hemodynamic monitoring along with continuous trace analysis of exhaled VOCs (volatile organic compounds) by means of real-time mass-spectrometry in 25 young and healthy adult humans to investigate any possible mirroring of instant ventilatory variations by exhaled breath composition, under varying respiratory rhythms. Hemodynamics remained unaffected. Immediate changes in measured breath compositions and corresponding variations occurred when respiratory rhythms were switched between spontaneous (involuntary/unsynchronised) and/or paced (voluntary/synchronised) breathing. Such changes in most abundant, endogenous and bloodborne VOCs were closely related to the minute ventilation and end-tidal CO2 exhalation. Unprecedentedly, while preceded by a paced rhythm, spontaneous rhythms in both independent setups became reproducible with significantly (P-value ≤ 0.005) low intra- and inter-individual variation in measured parameters. We modelled breath-resolved ventilatory variations via alveolar isoprene exhalation, which were independently validated with unequivocal precision. Reproducibility i.e. attained via our method would be reliable for human breath sampling, concerning biomarker research. Thus, we may realize the actual metabolic and pathophysiological expressions beyond the everlasting in vivo physiological noise. Consequently, less pronounced changes are often misinterpreted as disease biomarker in cross-sectional studies. We have also provided novel information beyond conventional spirometry and capnometry. Upon clinical translations, our findings will have immense impact on pulmonology and breathomics as they have revealed a reproducible pattern of ventilatory variations and respiratory homeostasis in endogenous VOC exhalations.
Clonal array profiling of scFv-displaying phages for high-throughput discovery of affinity-matured antibody mutants
Authors: Kiguchi Yuki , Oyama Hiroyuki , Morita Izumi , Morikawa Mai , Nakano Asuka , Fujihara Wakana , Inoue Yukari , Sasaki Megumi , Saijo Yuki , Kanemoto Yuki , Murayama Kaho , Baba Yuki , Takeuchi Atsuko , Kobayashi Norihiro
Published: August 2020

"Antibody-breeding" approach potentially generates therapeutic/diagnostic antibody mutants with greater performance than native antibodies. Therein, antibody fragments (e.g., single-chain Fv fragments; scFvs) with a variety of mutations are displayed on bacteriophage to generate diverse phage-antibody libraries. Rare clones with improved functions are then selected via panning against immobilized or tagged target antigens. However, this selection process often ended unsuccessful, mainly due to the biased propagation of phage-antibody clones and the competition with a large excess of undesirable clones with weaker affinities. To break radically from such panning-inherent problems, we developed a novel method, clonal array profiling of scFv-displaying phages (CAP), in which colonies of the initial bacterial libraries are examined one-by-one in microwells. Progenies of scFv-displaying phages generated are, if show sufficient affinity to target antigen, captured in the microwell via pre-coated antigen and detected using a luciferase-fused anti-phage scFv. The advantage of CAP was evidenced by its application with a small error-prone-PCR-based library (~ 105 colonies) of anti-cortisol scFvs. Only two operations, each surveying only ~ 3% of the library (9,400 colonies), provided five mutants showing 32–63-fold improved Ka values (> 1010 M−1), compared with the wild-type scFv (Ka = 3.8 × 108 M−1), none of which could be recovered via conventional panning procedures operated for the entire library.
Spatial organization of Clostridium difficile S-layer biogenesis
Authors: Oatley Peter , Kirk Joseph A. , Ma Shuwen , Jones Simon , Fagan Robert P.
Published: August 2020

Surface layers (S-layers) are protective protein coats which form around all archaea and most bacterial cells. Clostridium difficile is a Gram-positive bacterium with an S-layer covering its peptidoglycan cell wall. The S-layer in C. difficile is constructed mainly of S-layer protein A (SlpA), which is a key virulence factor and an absolute requirement for disease. S-layer biogenesis is a complex multi-step process, disruption of which has severe consequences for the bacterium. We examined the subcellular localization of SlpA secretion and S-layer growth; observing formation of S-layer at specific sites that coincide with cell wall synthesis, while the secretion of SlpA from the cell is relatively delocalized. We conclude that this delocalized secretion of SlpA leads to a pool of precursor in the cell wall which is available to repair openings in the S-layer formed during cell growth or following damage.
FAM83H-AS1 is a potential modulator of cancer driver genes across different tumors and a prognostic marker for ER/PR + BRCA patients
Authors: Ríos-Romero Magdalena , Cedro-Tanda Alberto , Peña-Luna Mónica , Mancera-Rodríguez Marco Antonio , Hidalgo-Pérez Lizbett , Cisneros-Villanueva Mireya , Beltrán-Anaya Fredy Omar , Arellano-Llamas Rocío , Jiménez-Morales Silvia , Alfaro-Ruíz Luis Alberto , Tenorio-Torres Alberto , Domínguez-Reyes Carlos , Villegas-Carlos Felipe , Ochoa-Mendoza Elsa , Hidalgo-Miranda Alfredo
Published: August 2020

Breast cancer (BRCA) is a serious public health problem, as it is the most frequent malignant tumor in women worldwide. BRCA is a molecularly heterogenic disease, particularly at gene expression (mRNAs) level. Recent evidence shows that coding RNAs represent only 34% of the total transcriptome in a human cell. The rest of the 66% of RNAs are non-coding, so we might be missing relevant biological, clinical or regulatory information. In this report, we identified nine novel tumor types from TCGA with FAM83H-AS1 deregulation. We used survival analysis to demonstrate that FAM83H-AS1 expression is a marker for poor survival in IHC-detected ER and PR positive BRCA patients and found a significant correlation between FAM83H-AS1 overexpression and tamoxifen resistance. Estrogen and Progesterone receptor expression levels interact with FAM83H-AS1 to potentiate its effect in OS prediction. FAM83H-AS1 silencing impairs two important breast cancer related pathways: cell migration and cell death. Among the most relevant potential FAM83H-AS1 gene targets, we found p63 and claudin 1 (CLDN1) to be deregulated after FAM83H-AS1 knockdown. Using correlation analysis, we show that FAM83H-AS1 can regulate a plethora of cancer-related genes across multiple tumor types, including BRCA. This evidence suggests that FAM83H-AS1 is a master regulator in different cancer types, and BRCA in particular.
Integrated proteomics and metabolomics reveals the comprehensive characterization of antitumor mechanism underlying Shikonin on colon cancer patient-derived xenograft model
Authors: Chen Yang , Ni Juan , Gao Yun , Zhang Jinghui , Liu Xuesong , Chen Yong , Chen Zhongjian , Wu Yongjiang
Published: August 2020

Colorectal cancer (CRC) is a common malignancy occurring in the digestive system. Despite progress in surgery and therapy options, CRC is still a considerable cause of cancer mortality worldwide. In this study, a colon cancer patient-derived xenograft model was established to evaluate the antitumor activity of Shikonin. The protective effect underlying Shikonin was determined through assessing serum levels of liver enzymes (ALT, AST) and kidney functions (BuN, Scr) in PDX mice. Proteomics and metabolomics profiles were integrated to provide a systematic perspective in dynamic changes of proteins and global endogenous metabolites as well as their perturbed pathways. A total of 456 differently expressed proteins (DEPs), 32 differently expressed metabolites (DEMs) in tumor tissue, and 20 DEMs in mice serum were identified. The perturbation of arginine biosynthesis, purine metabolism, and biosynthesis of amino acids may mainly account for therapeutic mechanism of Shikonin. Furthermore, the expression of mRNAs participating in arginine biosynthesis (CPS1, OTC, Arg1) and do novo purine synthesis (GART, PAICS, ATIC) were validated through RT-qPCR. Our study provides new insights into the drug therapeutic strategies and a better understanding of antitumor mechanisms that might be valuable for further studies on Shikonin in the clinical treatment of colorectal cancer.
Bandgap engineering of two-dimensional semiconductor materials
Authors: Chaves A. , Azadani J. G. , Alsalman Hussain , da Costa D. R. , Frisenda R. , Chaves A. J. , Song Seung Hyun , Kim Y. D. , He Daowei , Zhou Jiadong , Castellanos-Gomez A. , Peeters F. M. , Liu Zheng , Hinkle C. L. , Oh Sang-Hyun , Ye Peide D. , Koester Steven J. , Lee Young Hee , Avouris Ph. , Wang Xinran , Low Tony
Published: August 2020

Semiconductors are the basis of many vital technologies such as electronics, computing, communications, optoelectronics, and sensing. Modern semiconductor technology can trace its origins to the invention of the point contact transistor in 1947. This demonstration paved the way for the development of discrete and integrated semiconductor devices and circuits that has helped to build a modern society where semiconductors are ubiquitous components of everyday life. A key property that determines the semiconductor electrical and optical properties is the bandgap. Beyond graphene, recently discovered two-dimensional (2D) materials possess semiconducting bandgaps ranging from the terahertz and mid-infrared in bilayer graphene and black phosphorus, visible in transition metal dichalcogenides, to the ultraviolet in hexagonal boron nitride. In particular, these 2D materials were demonstrated to exhibit highly tunable bandgaps, achieved via the control of layers number, heterostructuring, strain engineering, chemical doping, alloying, intercalation, substrate engineering, as well as an external electric field. We provide a review of the basic physical principles of these various techniques on the engineering of quasi-particle and optical bandgaps, their bandgap tunability, potentials and limitations in practical realization in future 2D device technologies.
Enhancing benchtop NMR spectroscopy by means of sample shifting
Authors: Romero Javier A. , Kazimierczuk Krzysztof , Gołowicz Dariusz
Published: August 2020

Benchtop NMR sensitivity enhancement by cyclic, mechanical shifting of a sample to preserve high nuclear spin polarization.
Transforming glucose into fluorescent graphene quantum dots via microwave radiation for sensitive detection of Al3+ ions based on aggregation-induced enhanced emission
Authors: Yao Maomao , Huang Jinkun , Deng Zihao , Jin Wenying , Yuan Yali , Nie Jinfang , Wang Hua , Du Fuyou , Zhang Yun
Published: August 2020

This work initially describes the microwave-assisted synthesis of graphene quantum dots (GQDs) for fluorescence detection of Al3+ ions based on the analyte-mediated aggregation of GQDs leading to aggregation-induced enhanced emission (AIEE).
A dual colorimetric chemosensor for Hg(ii) and cyanide ions in aqueous media based on a nitrobenzoxadiazole (NBD)–antipyrine conjugate with INHIBIT logic gate behaviour
Authors: Anand Thangaraj , Sankar Muniappan
Published: August 2020

Chemosensor1was synthesized by an elegant method and utilized for dual detection of Hg(ii) and CN−ions in aqueous media.
Nano-liquid chromatography-mass spectrometry and recent applications in omics investigations
Authors: Sanders Katherine L. , Edwards James L.
Published: August 2020

Liquid chromatography coupled to mass spectrometry (LC-MS) is one of the most powerful tools in identifying and quantitating molecular species.
A new genre of fluorescence recovery assay to evaluate polo-like kinase 1 ATP-competitive inhibitors
Authors: Tsuji Kohei , Hymel David , Burke Terrence R.
Published: August 2020

Using a probe consisting of a fluorescein-labeled variant of the potent polo-like kinase 1 (Plk1) inhibitor BI2536 , we determined the IC50 of ATP-competitive Type 1 inhibitors of Plk1 by means of a fluorescence recovery assay.
Fast and reliable ICP-MS quantification of palladium and platinum-based drugs in animal pharmacokinetic and biodistribution studies
Authors: Vojtek Martin , Pinto Edgar , Gonçalves-Monteiro Salomé , Almeida Agostinho , Marques M. P. M. , Mota-Filipe Helder , Ferreira Isabel M. P. L. V. O. , Diniz Carmen
Published: August 2020

The paper describes validated micro-method suitable for quantitative analysis of palladium- and platinum-based anticancer drugs in 11 distinct animal tissues/biofluids obtained from multi-organ pharmacokinetic/biodistribution animal studies.
Transforming sustained release into on-demand release: self-healing guanosine–borate supramolecular hydrogels with multiple responsiveness for Acyclovir delivery
Authors: Wu Cheng-guang , Wang Xiang , Shi Yun-feng , Wang Bin-cheng , Xue Wei , Zhang Yi
Published: August 2020

Supramolecular hydrogels derived from natural nucleoside have promising applications for on-demand drug release with controlled on/off switch and adjustable release kinetics in response to various stimuli.
Oxygen vacancy-enhanced photothermal performance and reactive oxygen species generation for synergistic tumour therapy
Authors: Peng Chengjia , Liu Jingju , Guo Liping , Bai Jing , Zhou Ming
Published: August 2020

MnO2@Au nanoconstructs with rich oxygen vacancies show enhanced photothermal performance and reactive oxygen species generation for synergistic tumour therapy.
Highly efficient zinc finger peptide detection with ZIF-8-modified micropipets
Authors: Zhang Jinzheng , Yuan Yuqi , Ye Tingyan , Tan Shiyi , Liu Nannan , Qian Jinjie , Huang Shaoming , Xia Fan
Published: August 2020

Zeolitic imidazolate framework-8 (ZIF-8)-modified micropipets can be an effective sensing platform for zinc finger peptides, the limit of detection of which reaches 10−2 μg ml−1.
Theoretical design of an ultrafast supramolecular rotor composed of carbon nano-rings
Authors: Jiang Yuhang , Mattioli Edoardo Jun , Calvaresi Matteo , Wang Zhiyong
Published: August 2020

A new type of supramolecular rotor composed of C18 and cycloparaphenylenes exhibits ultrahigh rotation speeds as temperature increases.
A one-step synthesis of a Ta3N5 nanorod photoanode from Ta plates and NH4Cl powder for photoelectrochemical water oxidation
Authors: Xiang Yao , Zhang Boyang , Liu Jintao , Chen Shanshan , Hisatomi Takashi , Domen Kazunari , Ma Guijun
Published: August 2020

A rod-like Ta3N5/Ta photoanode was prepared by the reaction of Ta metal plates and NH4Cl powder in vacuo for photoelectrochemical water oxidation.
Hybrid assemblies of a symmetric designer protein and polyoxometalates with matching symmetry
Authors: Vandebroek Laurens , Noguchi Hiroki , Kamata Kenichi , Tame Jeremy R. H. , Van Meervelt Luc , Parac-Vogt Tatjana N. , Voet Arnout R. D.
Published: August 2020

A symmetric designer protein forms hybrid complexes with different polyoxometalates and may serve as a building block for porous frameworks.
Modulation of electronic structures in two-dimensional electrocatalysts for the hydrogen evolution reaction
Authors: Xie Junfeng , Qi Jindi , Lei Fengcai , Xie Yi
Published: August 2020

The electrocatalytic hydrogen evolution reaction (HER) has attracted substantial attention owing to its important role in realizing economic and sustainable hydrogen production via water electrolysis.
Screening the activity of single-atom catalysts for the catalytic oxidation of sulfur dioxide with a kinetic activity model
Authors: Yang Weijie , Huang Hanyu , Liu Xiaoshuo , Ren Jianuo , Ma Kai , Pan Zhuohong , Ding Zhao , Ding Xunlei , Gao Zhengyang
Published: August 2020

A kinetic activity model is developed to study the activity of single-atom catalysts in catalytic oxidation of sulfur dioxide.
Synthesis and photophysical and mechanochromic properties of novel 2,3,4,6-tetraaryl-4H-pyran derivatives
Authors: Xie Yufeng , Wang Zhiqiang , Liu Xiaoqing , Liu Miaochang , Lei Yunxiang , Zhou Yunbing , Gao Wenxia , Huang Xiaobo , Wu Huayue
Published: August 2020

The crystallization abilities caused by introducing different aromatic groups were found to play a very important role in determining the formation of the mechanochromic activities of 2,3,4,6-tetraaryl-4H-pyran derivatives.
Recurrent motifs in pharmaceutical cocrystals involving glycolic acid: X-ray characterization, Hirshfeld surface analysis and DFT calculations
Authors: Alvarez-Lorenzo C. , Castiñeiras A. , Frontera A. , García-Santos I. , González-Pérez J. M. , Niclós-Gutiérrez J. , Rodríguez-González I. , Vílchez-Rodríguez E. , Zaręba J. K.
Published: August 2020

Crystallization studies on some pyridinecarboxamides and methylated xanthines with glycolic acid as coformer, were carried out on formation of synthons and their influence on stability and solubility, the energy landscape and stabilization energies.
Molecular dynamics simulation of soot formation during diesel combustion with oxygenated fuel addition
Authors: Chen Cheng , Jiang Xi
Published: August 2020

The morphology of nascent soot and the effect of oxygenated additives on sooting mitigation at a constant temperature of 3000 K.
Mechanical strength of a nanoporous bicrystalline h-BN nanomembrane in a water submerged state
Authors: Sharma Bharat Bhushan , Parashar Avinash
Published: August 2020

Mechanical strength of nanoporous single crystalline h-BN nanosheets deteriorates with an increase in the number of nanopores, whereas a contrasting trend was observed with bicrystalline h-BN nanosheets.
Counterintuitive torsional barriers controlled by hydrogen bonding
Authors: Barbero Héctor , Meunier Antoine , Kotturi Kondalarao , Smith Ashton , Kyritsakas Nathalie , Killmeyer Adam , Rabbani Ramin , Nazimuddin Md , Masson Eric
Published: August 2020

The torsional barriers along the Caryl–Caryl axis of a pair of isosteric disubstituted biphenyls were determined by variable temperature 1H NMR spectroscopy in three solvents with contrasted hydrogen bond accepting abilities.
Determination of the highest occupied molecular orbital and cationic structure of 2-chloropyridine by one-photon VUV-MATI spectroscopy and Franck–Condon fitting
Authors: Lee Yu Ran , Choi Nayoung , Kwon Chan Ho
Published: August 2020

Substitution of a chlorine atom for the H in pyridine alters the HOMO of the molecule, which ultimately affects the cationic structure.
Electron nuclear dynamics of H+ + CO2 (000) → H+ + CO2 (v1v2v3) at ELab = 20.5–30 eV with coherent-states quantum reconstruction procedure
Authors: McLaurin Patrick M. , Morales Jorge A.
Published: August 2020

Canonical coherent states accurately reconstruct quantum state-to-state vibrational properties from classical-mechanics normal modes in electron nuclear dynamics simulations.
Synchrotron radiation techniques in catalytic science
Authors: Catlow C. Richard A. , Wells Peter , Gianolio Diego
Published: August 2020

This themed issue includes a collection of articles on Synchrotron Radiation Techniques in Catalytic Science.
NiFe2O4 hollow nanoparticles of small sizes on carbon nanotubes for oxygen evolution
Authors: Kang Jianyu , Yan Feng , Li Chunyan , Qi Lihong , Geng Bo , Wang Yue , Zhu Chunling , Chen Yujin
Published: August 2020

CNT-supported Ni–Fe bimetallic oxide hollow nanoparticles with an ultra-small size based on Kirkendall effect are fabricated and this catalyst exhibits excellent OER performances and robust stability, superior to the benchmark IrO2 catalyst.
Joint toxic effects of polystyrene nanoparticles and organochlorine pesticides (chlordane and hexachlorocyclohexane) on Caenorhabditis elegans
Authors: Li Xinyu , Hu Jiani , Qiu Rong , Zhang Xiaoting , Chen Yingxin , He Defu
Published: August 2020

This study revealed polystyrene nanoplastics and organochlorine pesticides (chlordane and hexachlorocyclohexane) caused stronger chronic toxicity including inhibition on growth and lifespan than single exposure, via mechanisms of oxidative damages.
Changes in arterial blood pressure caused by long-term administration of grape seed proanthocyanidins in rats with established hypertension
Authors: Mas-Capdevila Anna , Iglesias-Carres Lisard , Arola-Arnal Anna , Suárez Manuel , Bravo Francisca I. , Muguerza Begoña
Published: August 2020

The development of hypertension (HTN) in cafeteria (CAF) diet-fed rats was demonstrated to be attenuated after grape seed proanthocyanidin extract (GSPE) administration.
Martini coarse-grained models of imidazolium-based ionic liquids: from nanostructural organization to liquid–liquid extraction
Authors: Vazquez-Salazar Luis Itza , Selle Michele , de Vries Alex H. , Marrink Siewert J. , Souza Paulo C. T.
Published: August 2020

New coarse-grained models for imidazolium-based ionic liquids (ILs) were developed using the Martini force field. They were able to not only reproduce the structural properties but also allow simulations of liquid–liquid extraction experiments.
A methanol–choline chloride based deep eutectic solvent enhances the catalytic oxidation of lignin into acetovanillone and acetic acid
Authors: Yu Qiang , Song Zhenlong , Chen Xiaoyan , Fan Jiajun , Clark James H. , Wang Zhongming , Sun Yongming , Yuan Zhenhong
Published: August 2020

A methanol/choline chloride-based deep eutectic solvent enhances the catalytic oxidation of lignin into acetovanillone and acetic acid under mild conditions.
Single-cell analysis by use of ICP-MS
Authors: Theiner Sarah , Loehr Konrad , Koellensperger Gunda , Mueller Larissa , Jakubowski Norbert
Published: August 2020

This tutorial review article is highlighting the fundamentals, instrumentation, and most recent trends of single-cell analysis by use of inductively coupled plasma-mass spectrometry (ICP-MS).
Quantitative fluorine and bromine detection under ambient conditions via molecular emission
Authors: Wakil M. A. , Alwahabi Zeyad T.
Published: August 2020

Typical MW-LIBS spectra for different fluorine concentration as indicated. This yields a Florine LoD of 106 ± 6 μg g−1.
Community Leaders: Gary M. Hieftje
Authors: Ray Steven J. , Engelhard Carsten
Published: August 2020

Guest Editors Steven J. Ray and Carsten Engelhard introduce this themed issue in honor of Gary M. Hieftje.
Nanoparticle mediated alteration of EMT dynamics: an approach to modulate cancer therapeutics
Authors: Sen Plaboni , Saha Muktashree , Ghosh Siddhartha Sankar
Published: August 2020

Metastasis is the cause of approximately 90% of cancer-related morbidities and mortalities, which is ascribed to the phenomenon of EMT (epithelial to mesenchymal transition). The nanoparticle mediated suppression of EMT exhibit strong therapeutic modalities.
Biomedical nanomaterials for immunological applications: ongoing research and clinical trials
Authors: Lenders Vincent , Koutsoumpou Xanthippi , Sargsian Ara , Manshian Bella B.
Published: August 2020

This review discusses the main nanomaterial-induced immunomodulatory mechanisms and how insights into these mechanisms lead to new therapeutic applications.
Cisplatin adducts of DNA as precursors for nanostructured catalyst materials
Authors: Englert Klaudia , Hendi Ruba , Robbs Peter H. , Rees Neil V. , Robinson Alex P. G. , Tucker James H. R.
Published: August 2020

A new role for the well-known cisplatin–DNA reaction is reported in the form of a method to generate a catalytic nanomaterial containing individually positioned platinum atoms.
New synthesis of N1- and N2-substituted pyrazolo[4,3-b]pyridine-5-one derivatives as CB2 receptor ligands
Authors: Mugnaini Claudia , Brizzi Antonella , Vinciarelli Giorgia , Paolino Marco , Corelli Federico
Published: August 2020

This synthesis of pyrazolo[4,3-b]pyridine-5-one derivatives, recently described as potent and selective agonists/inverse agonists of the cannabinoid type-2 receptor (CB2R), allows for a wider exploration of the structure-activity relationship.
Sequential multicomponent catalytic synthesis of pyrrole-3-carboxaldehydes: evaluation of antibacterial and antifungal activities along with docking studies
Authors: Mir Nisar A. , Ramaraju Panduga , Vanaparthi Satheeshvarma , Choudhary Sachin , Singh Rajnish P. , Sharma Preetika , Kant Rajni , Singh Rajpal , Sankaranarayanan Murugesan , Kumar Indresh
Published: August 2020

A sequential multicomponent method is developed to access highly substituted N-arylpyrrole-3-carbaldehydes and tested for antibacterial and antifungal activities against bacterial strains.
Introducing a flexible tetracarboxylic acid linker into functional coordination polymers: synthesis, structural traits, and photocatalytic dye degradation
Authors: Chen Jinwei , Li Yu , Gu Jinzhong , Kirillova Marina V. , Kirillov Alexander M.
Published: August 2020

2,3′,4,4′-Diphenyl ether tetracarboxylic acid was explored as a novel flexible linker for assembling new metal(ii) coordination polymers with notable structural, topological and catalytic features.
Correction: Understanding the reactivity of carbene-analogous phosphane complexes with group 13 elements as a central atom: a theoretical investigation
Authors: Zhang Zheng-Feng , Li Tsung-Lung , Su Ming-Der
Published: August 2020

Correction for ‘Understanding the reactivity of carbene-analogous phosphane complexes with group 13 elements as a central atom: a theoretical investigation’ by Zheng-Feng Zhang et al., New J. Chem., 2020, 44, 12815–12826, DOI: 10.1039/D0NJ01708F.
Platinum nanoparticle-deposited multi-walled carbon nanotubes as a NADH oxidase mimic: characterization and applications
Authors: Song Haiyan , Ma Chunling , Wang Lei , Zhu Zhiguang
Published: August 2020

In this work, we reported PtNP-deposited multi-walled carbon nanotubes (PtNPs@MWCNTs) as the nanozyme for NADH oxidation. The enzymatic properties have been characterized in detail and applied in the biocatalysis and biosensing.
Tri-functional Fe–Zr bi-metal–organic frameworks enable high-performance phosphate ion ratiometric fluorescent detection
Authors: Li Xin , Liu Peng , Niu Xiangheng , Ye Kun , Ni Liang , Du Dan , Pan Jianming , Lin Yuehe
Published: August 2020

A Fe–Zr bi-metal–organic framework with three functions (intrinsic fluorescence, peroxidase-mimicking activity, and specific recognition) is designed to establish a ratiometric fluorescent platform for high-performance phosphate ion sensing.
A set of rhamnosylation-specific antibodies enables detection of novel protein glycosylations in bacteria
Authors: Gast Daniel , Koller Franziska , Krafczyk Ralph , Bauer Lukas , Wunder Swetlana , Lassak Jürgen , Hoffmann-Röder Anja
Published: August 2020

Chemical curiosity or not? Specific antibodies to study the rhamnoproteome in bacteria.
Synthesis and characterization of BPA-free polyesters by incorporating a semi-rigid cyclobutanediol monomer
Authors: Shahni Rahul K. , Mabin Micah , Wang Zhihan , Shaik Muneer , Ugrinov Angel , Chu Qianli R.
Published: August 2020

A trans-1,3-cyclobutane-containing diol (CBDO-1) has been synthesized and introduced to materials science as a versatile monomer and a possible phenol-free BPA replacement.
Polyethylene telechelics with POSS termini: synthesis, morphologies and shape memory properties
Authors: Zhao Bingjie , Mei Honggang , Zheng Sixun
Published: August 2020

Organic–inorganic polyethylene (PE) telechelics with polyhedral oligomeric silsesquioxane termini were synthesized via the combination of acyclic diene metathesis, ring-opening metathesis polymerization and hydrogenation reactions.
Constructing NiS–VS heterostructured nanosheets for efficient overall water splitting
Authors: Bao Kai , Yan Yaotian , Liu Tao , Xu Tianxiong , Cao Jian , Qi Junlei
Published: August 2020

Self-supported porous NiS/VS heterostructured nanosheets were designed towards efficient electrocatalytic water splitting.
Metal-free reductive coupling of aliphatic aldehydes/ketones with 4-cyanopyridines: expanded scope and mechanistic studies
Authors: Gao Liuzhou , Wang Guoqiang , Chen Hui , Cao Jia , Su Xiaoshi , Liu Xueting , Yang Mo , Cheng Xu , Li Shuhua
Published: August 2020

A practical B2pin2 mediated reductive coupling of 4-cyanopyridine with aliphatic aldehydes/ketones has been established. This metal-free protocol provides a convenient route to construct a wide range of C4-pyridine-functionalized alcohols.
Transition metal-free synthesis of 3-trifluoromethyl chromones via tandem C–H trifluoromethylation and chromone annulation of enaminones
Authors: Yu Qing , Liu Yunyun , Wan Jie-Ping
Published: August 2020

The synthesis of 3-trifluoromethyl chromones has been realized via transition metal-free reactions of o-hydroxyphenyl enaminones and the Langlois reagent via cascade C–H trifluoromethylation and chromone annulation.