bluuebunny/crossref_metadata_2025 huggingface dataset:
Nuevas variedades descendientes de Monastrell adaptadas al cambio climático
Authors: Moreno-Olivares Daniel , Paladines-Quezada Diego Fernando , Gimenez-Bañón Maria José , Cebrían-Pérez Ana , Bleda-Sánchez Juan Antonio , Fernández-Fernandez José Ignacio , Gil-Muñoz Rocío
Published: February 2023

La variedad de uva Monastrell se cultiva en el sureste español para la elaboración de vinos tintos de calidad, pero como muchas otras variedades se está viendo afectada por las consecuencias del cambio climático. En su caso, los efectos más evidentes redundan en el desacoplamiento entre la madurez fenólica y la tecnológica, haciendo que al ser una variedad tardía, se obtengan vinos de alta graduación alcohólica. En el IMIDA, en los años 90 comenzamos un programa de mejora genética para la obtención de nuevas variedades descendientes de Monastrell mediante cruzamientos dirigidos con otras como Cabernet Sauvignon o Syrah. A lo largo de estos años se ha llevado a cabo un proceso de selección del material vegetal obtenido, cuyos criterios de selección han sido predominantemente su alto contenido fenólico y pequeño tamaño de baya. A día de hoy tenemos tres variedades tintas registradas a nivel europeo, MYRTIA, GEBAS y CALNEGRE. Estas variedades son de alta calidad fenólica, tienen una producción buena a pesar de ser vendimiadas en periodos coincidentes con épocas en las que las temperaturas en nuestra zona pueden superar los 40°C. Pudiendo así concluir, que disponemos de un material vegetal único que será una herramienta muy útil para el sector vitivinícola.
High power ultrasound treatment of crushed grapes: Beyond the extraction phenomena
Authors: Emilio Celotti , Tomas Roman , Adelaide Gallo , Andrea Natolino
Published: February 2023

The treatment of white and red crushed grapes by high power ultrasounds (US) represents an emerging technology in winemaking. In 2019, it was officially recognized by OIV through the resolution n°616-2019, and it was also approved by European Union in January 2022. The US effect on extraction mechanisms was widely studied, but more researches are needed to better understand the ultrasound effect on some specific classes of grape compounds. This research aimed to highlight at laboratory scale some specific effects of ultrasounds on some key compounds of white and red grapes. The samples were sonicated at different frequency (20-30 kHz), time (1-10 min), and power (30-90%) technological conditions used in maceration, to obtain valuable information on potential technological transferability. Valuable results were obtained regarding the release of thiols from their precursors, and the reactivity changes of unstable proteins of white wines. The experimental trails on red grape varieties allowed a maintenance of free anthocyanins and no degradative effects were highlighted. Significant and valuable effects were determined also on the tannin polymerization, with an astringency decrease.

The sonication treatment of crushed grapes showed several chemical effects that contribute to decreasing the winemaking inputs and preserving the wine quality. The process conditions must be managed related to grape variety and ripeness for a precision winemaking.
Prevention of browning development in white wine by Se addition
Authors: Eftihia Vlahou , Christofi Stefania , Roussis Ioannis G. , Kallithraka Stamatina
Published: February 2023

Oxidation of white wines implies modification of their organoleptic characteristics and in most cases degradation of their overall quality. The development of oxidative browning is associated with polyphenol oxidation, and it can be accelerated by the presence of metal ions such as Fe2+ while it may be delayed by the addition of antioxidants, such as selenium (Se) and SO2. The aim of this study was to study the browning capacity of Assyrtiko white wines after Se addition at two temperatures (35 and 50°C) employing the accelerated browning test. For this purpose, two concentrations of Se were added at the wine, either alone or with the simultaneous presence of Fe2+, and the absorbance at 420 nm was monitored for twelve days. It was also of interest to evaluate the changes of other analytical parameters which are implicated in wine oxidation such as: SO2 content (free and total). Browning was approached from a kinetic point of view and the study was focused on the implication of oxidants and antioxidants on browning rate. The results showed that the addition of Se protected wine color and preserved total SO2 at 35°C while at 50°C these effects were not any longer observed. GSH content of the samples containing Se after 12 days of accelerated ageing was similar with that of the control.
Validación de un método automatizado basado en espectrofotometría para el análisis de sulfito en vino
Authors: Tobeña Andreu , Muñoz Sergio , Guillén Dominico
Published: February 2023

Si hay un aditivo al que aún es difícil renunciar en la elaboración de vinos es el sulfito. Hasta la fecha no se ha conseguido ningún producto que aglutine las cualidades antimicrobianas, antioxidantes y antioxidásicas de este compuesto. BioSystems dispone de un reactivo automatizado mediante el uso del analizador Y15, para la cuantificación de sulfito libre en vino y mosto. Se presentan los datos de la validación: el rango de linealidad es de 0 a 100 mg/l (r2>0,99). El LOQ es de 2,1 mg/l y los valores de precisión en todo el rango de medida están entre 1,0 y 1,3 % (repetibilidad) y 1,1 y 2,1 % (reproducibilidad). Las comparaciones con el método de referencia tipo II, Franz- Paul (OIV-MA-AS323-04B) realizadas en diversos laboratorios, muestran una buena correlación. El método Free Sulfite Y15 BioSystems automatizado, simple y rápido ha sido validado con éxito.
Influencia del tratamiento con resinas de intercambio iónico tipo quelante sobre las características físico-químicas y sensoriales de vinagres de vino envejecidos
Authors: Lasanta Cristina , Vega Lourdes , Gómez Juan , Caro Ildefonso
Published: February 2023

La presencia de iones metálicos, fundamentalmente hierro y cobre, en productos derivados del vino, como el vinagre, puede originar problemas para la salud del consumidor cuando su concentración es elevada, además de defectos en la calidad del producto. En vinagres de vino envejecidos, se pueden alcanzar concentraciones de hasta 20 y 40 ppm de hierro, que es aconsejable reducir. En el presente trabajo se ha estudiado la reducción del contenido en metales en vinagres de vino envejecidos mediante su tratamiento con resinas de intercambio iónico tipo quelante, bajo dos modalidades, tratamiento en columna y tratamiento en batch (por lotes). Se ha comprobado que dicho proceso reduce significativamente el contenido en metales, y que no afecta en gran medida a sus principales características físico-químicas. Los vinagres tratados han sido evaluados por el panel de cata oficial de la Denominación de Origen “Vinagre de Jerez”, obteniéndose resultados muy positivos, en cuanto a que se observan diferencias muy pequeñas con los no tratados y que todos ellos se consideraron aptos para su comercialización bajo el amparo de dicha Denominación de Origen.
Le secteur viticole face au défi alimentaire mondial : intérêt de la protection des vignobles de forte pente, peu valorisables pour les cultures vivrières
Authors: Rochard Joël
Published: February 2023

Les vignobles de forte pente sont le plus souvent issus d'un savoir-faire ancestral, reconnu au titre du patrimoine mondial Unesco pour le savoir-faire de construction en pierres sèches, sont parfois menacés en raison notamment de surcoûts de production des raisins, du manque de main-d’œuvre et du renforcement des aspects réglementaires. Ce type de viticulture comporte une forte valeur qualitative et de nombreuses externalités notamment patrimoniales et écologiques. L'abandon de ces vignobles contribue à une perte de biodiversité locale, à un abandon de ces territoires ruraux, à une augmentation des risques d'incendie et parfois de ruissellement et d'érosion, parallèlement à la perte de valeur patrimoniale, support de l'œnotourisme. Vis-à-vis du changement climatique, il est important de souligner que ces territoires contribuent à un stockage de carbone généralement supérieur à celui des espaces naturels. Enfin, l'augmentation de la population mondiale et la diminution des rendements agricoles aboutiront probablement au cours des prochaines décennies à un défi pour assurer une sécurité alimentaire au niveau planétaire, d'où l'importance pour le secteur viticole de conserver ces zones de production peu valorisables pour les productions vivrières.
Enlightening consumption behavior: The case of Italian wine in the Mexican market
Authors: Lozano Suly
Published: February 2023

In this project we will explore the consumption behavior of wine in Mexico, with focus in Italian Wine, as Italy is one of the top producers of wine worldwide. Wine is starting to consolidate in the consumer preferences in Mexico, however, there is much more to know and understand about the preference and cultural habits of wine consumption. Our aim is to enlighten and reveal the opportunities in this market where consumption is growing and information available is low, therefore we dig into history, cultural and social aspects of the country. This contribution for the industry also gathers different insights and recommendations carried out from a survey held during 2020 that can help to implement strategic decisions to reach the Mexican consumer.
Effect of new radioprotective equipment on reducing radiation exposure of participants in percutaneous coronary intervention
Authors: Liu F. , Raja  , You Z. , Wang J. , Li W. , Wu Y. , Suthakorn W. , Liao L.
Published: February 2023

Background: The ionising radiation generated in percutaneous coronary intervention has the largest hazard to medical staff among all interventional procedures, and thus has gained the attention of various researchers. Radioprotective shielding equipment is an effective measure; however, it has poor applicability to diverse interventional procedures. The aim of this study was to develop a new radioprotective shielding equipment for percutaneous coronary intervention and determine its effectiveness and applicability. Methods: This study developed a radioprotective cabin for percutaneous coronary intervention and used fluoroscopy and cine models of a digital subtraction angiography machine to compare the effectiveness of experimental (radioprotective cabin) and control (current radioprotection strategies) groups. Radiation equivalent dose rates were measured at 231 data points: 210 points were distributed on four vertical planes around the therapy bed and 21 points were evenly distributed around the thyroid, head, and gonad areas of a standardised patient. Results: Based on the cine model, there were statistically significant differences in the radiation equivalent dose rates between the control and experimental groups in the left plane, right plane, foot plane, head area, and gonad area (Z = −6.645, −5.615, −6.204, −2.647, −2.882, respectively; P < 0.05). Based on the fluoroscopy model, there were statistically significant differences in the radiation equivalent dose rates between the two groups in the left plane, right plane, foot plane, and gonad area (Z = −6.060, −5.083, −5.203, −2.887, respectively; P < 0.05). Conclusion: The radioprotective cabin developed in this study can effectively reduce the radiation equivalent dose rates in the standing area of medical staff and radiation-sensitive areas of patients without affecting the operation, which can be promoted and applied in percutaneous coronary intervention.
In welchem Intervall sind Schlauchsysteme in der Endoskopie zu
wechseln?
Authors: Beilenhoff Ulrike
Published: February 2023

Beim Einsatz von Endoskopen werden diverse Schlauchsysteme mit den
Endoskopkanälen konnektiert, um unterschiedliche Spül- und
Saugfunktionen über das Endoskop zu ermöglichen. Ihr Wechsel
führt im klinischen Alltag immer wieder zu Unsicherheiten und
Fragestellungen.
SpECi – Spiritual und Existential Care interprofessionell: Kurzvorstellung eines Modellprojekts zur Spirituellen Begleitung am Lebensende, seiner Ziele und erwarteten Effekte
Authors: Gerundt Mareike , Büssing Arndt , Giebel Astrid
Published: February 2023

Untersuchungen zeigen den großen Bedarf, existenzielle und spirituelle Bedürfnisse von akut oder chronisch erkrankten und vor allem von älteren schwerkranken und sterbenden Menschen wahrzunehmen und diesen kompetent zu begegnen. Spiritual Care wird zwar in Definitionen und Leitlinien als unverzichtbare Dimension von Palliative Care aufgeführt, es bleibt jedoch unklar, wie sie personell, strukturell und organisatorisch im Gesundheitswesen realisiert werden kann.

Mit dem Modellprojekt „Spiritual/Existential Care interprofessionell“ (SpECi) wird als primäres Ziel die Verbesserung der Lebensqualität von Patient*innen/Bewohner*innen in der letzten Lebensphase verfolgt.

An sieben Modellstandorten wurden Mitarbeitende in Krankenhäusern, Einrichtungen der Altenpflege, stationären Hospizen und Palliativstationen im Zeitraum von August 2021 bis Mai 2022 in einer 40-stündigen Qualifizierung in Spiritual/Existential Care geschult. Die geschulten Multiplikatoren (haupt- und ehrenamtlich Tätige) aus verschiedenen Gesundheitsberufen sollen befähigt werden, den Spiritual-Care-Ansatz in den alltäglichen Arbeitskontext zu integrieren. Die wissenschaftliche Begleitforschung zu den Wirkungsfaktoren der Multiplikatorenschulung in und damit auch durch Spiritual/Existential Care hilft, das vorliegende Modell zu evaluieren und weitere Maßnahmen zu einer Verbesserung der spirituellen Sorge um ältere und sterbende Menschen in den Einrichtungen des Gesundheitswesens zu entwickeln. Der Durchführungszeitraum des von der Stiftung Wohlfahrtspflege NRW geförderten Projekts reicht vom 01.10.2020 bis 30.09.2023. Aktuell befindet sich das Modellprojekt in der letzten von drei Befragungsphasen.
Komplexe Schmerztherapie unter Einbeziehung eines Ischiadikus- und Saphenuskatheters in palliativer Situation bei ausgeprägter Metastasierung eines Bronchialkarzinoms
Authors: Kus Jan Wilhelm , Schulte Erika , Büttner Benedikt , Erlenwein Joachim , Petzke Frank , Höhl Carl Fabian , Weber-Krüger Mark , Nauck Friedemann
Published: February 2023

Hintergrund Kontinuierliche periphere Nervenblockaden (Continuous peripheral nerve blocks, CPNB) werden am häufigsten zur perioperativen Analgesie bei chirurgischen Eingriffen eingesetzt. Alternative Indikationen wie die Behandlung tumorbedingter Schmerzen sind die Ausnahme, gleichwohl das Verfahren auch hier effektiv eingesetzt werden kann.

Fallbericht Bei einer 59-jährigen Patientin mit Bronchialkarzinom konnte der durch Metastasierung in der Tibia verursachte starke Schmerz mittels 28-tägiger CPNB des N. ischiadicus und des N. saphenus bis zu ihrem Versterben effektiv behandelt werden. Neben der Schmerzreduktion auf ein Minimum wurde die vorhergehende opioidassoziierte Vigilanzminderung verringert, wodurch sich die Lebensqualität in der letzten Lebensphase steigern ließ.

Schlussfolgerungen CPNB können auch in der Palliativmedizin regional begrenzte Schmerzen effektiv behandeln. Aufgrund der notwendigen Versorgungsstrukturen wird es aber ein Verfahren bleiben, das nur für einzelne Palliativpatient*innen sinnvoll und indiziert ist.
Ascending Aortic Pseudostenosis following the Classic Bentall Inclusion Technique
Authors: Stadlbauer Andrea , Li Jing , da Silva Natascha Platz Batista , Stadlbauer Christian , Schmid Christof , Floerchinger Bernhard
Published: February 2023

We present the case of a 52-year-old with a history of aortic valve replacement and replacement of the ascending aorta with the graft inclusion technique presenting with dizziness and collapse. Computed tomography and coronary angiography revealed pseudoaneurysm formation at the anastomotic site causing aortic pseudostenosis. Due to severe calcification of the graft inclusion surrounding the ascending aorta, we performed a redo ascending aortic replacement using a two-circuit cardiopulmonary bypass to avoid deep hypothermic cardiac arrest.
Preisentwicklung: Feuer löschen statt Konditionen verhandeln
Authors: Rößing Sabine
Published: February 2023

Pandemie, Energiekrise, Rekordinflation, fragile Lieferketten und massive Steigerungen von Sach- und Arbeitskosten setzen den Krankenhäusern heftig zu. Ihre Einkäufer stellt der permanente externe Stresstest vor neue Herausforderungen. Ausfälle überbrücken, Löcher stopfen - Krisenmanagement in der Dauerschleife.
Measuring farmers’ sustainable livelihood resilience in the context of poverty alleviation: a case study from Fugong County, China
Authors: Sun Yue , Wang Yanhui , Huang Chong , Tan Renhua , Cai Junhao
Published: February 2023

In recent years, the sustainable livelihood of farmers has been threatened by various events such as the COVID-19 pandemic, which has significantly impacted efforts to alleviate poverty. Therefore, it is vitally important to increase farmers’ sustainable livelihood resilience to enhance the stability and sustainability of poverty alleviation efforts. In this study, to scientifically measure and analyze farmers’ sustainable livelihood resilience, we designed an analytical framework that captures the characteristics of farmers’ sustainable livelihood resilience from the three dimensions of buffer capacity, self-organization capacity, and learning capacity. We then constructed an index system of farmers’ sustainable livelihood resilience and a cloud-model-based multi-level fuzzy comprehensive evaluation model. Finally, the coupling coordination degree and decision tree methods were used to identify the level of development and relationships among the three abovementioned dimensions of farmers’ sustainable livelihood resilience. A case study from Fugong County, Yunnan Province, China revealed that the spatial and temporal distributions of farmers’ sustainable livelihood resilience were heterogeneous across various regions. Furthermore, the spatial distribution of the coordinated development level of farmers’ sustainable livelihood resilience is similar to that of its overall level because the three dimensions of buffer capacity, self-organization capacity, and learning capacity interact with each other and develop synergistically, and the lack of any one of these affects the overall development of farmers’ sustainable livelihood resilience. In addition, the sustainable livelihood resilience of farmers in various villages is in a state of stable promotion, benign promotion, stagnation, mild recession, severe recession, or chaotic period, indicating a lack of balance in terms of the state of development. However, sustainable livelihood resilience will gradually improve in response to targeted support policies formulated by the national or local governments.
Long-distance electric cars of the future might be powered by lithium-sulfur batteries
Authors: Johnson-Groh Mara
Published: February 2023

Optimizing cathode materials could enable new applications for high performance lithium-sulfur batteries.
Protein dynamics: The future is bright and complicated!
Authors: Nam Kwangho , Wolf-Watz Magnus
Published: February 2023

Biological life depends on motion, and this manifests itself in proteins that display motion over a formidable range of time scales spanning from femtoseconds vibrations of atoms at enzymatic transition states, all the way to slow domain motions occurring on micro to milliseconds. An outstanding challenge in contemporary biophysics and structural biology is a quantitative understanding of the linkages among protein structure, dynamics, and function. These linkages are becoming increasingly explorable due to conceptual and methodological advances. In this Perspective article, we will point toward future directions of the field of protein dynamics with an emphasis on enzymes. Research questions in the field are becoming increasingly complex such as the mechanistic understanding of high-order interaction networks in allosteric signal propagation through a protein matrix, or the connection between local and collective motions. In analogy to the solution to the “protein folding problem,” we argue that the way forward to understanding these and other important questions lies in the successful integration of experiment and computation, while utilizing the present rapid expansion of sequence and structure space. Looking forward, the future is bright, and we are in a period where we are on the doorstep to, at least in part, comprehend the importance of dynamics for biological function.
Inverse tunnel magnetoresistance of magnetic tunnel junctions with a NiCo2O4 electrode
Authors: Hara Yoshinori , Yoshino Katsumi , Tsujie Asaka , Shimada Toshihiro , Nagahama Taro
Published: February 2023

Inverse spinel oxide NiCo2O4 (NCO) is known to exhibit ferrimagnetic characteristics and electrical conductivity. First-principles calculations predict NCO to be a half-metal with a negative polarization of −100%. In this study, we fabricated epitaxial NCO/MgO/Fe magnetic tunnel junctions by reactive molecular beam epitaxy and observed an inverse tunnel magnetoresistance (TMR) effect of −19.1% at 14 K, indicating that NCO has negative spin polarization. The TMR ratio monotonically decreased with increasing temperature, which was attributed to the temperature dependence of the NCO surface magnetization due to the thermal excitation of spin waves. In addition, the TMR ratio displayed strong bias voltage dependence, decreasing to less than half of the maximum value at +20 and −30 mV. These findings support the use of NCO in spintronic devices and should lead to further developments in oxide spintronics.
Rational design of the cathode catalysts for high performance lithium–sulfur batteries
Authors: Wang Tianshuai , Feng Xiang , Lin Chao , Zhang Qianfan
Published: February 2023

Lithium–sulfur batteries (LSBs) have received significant interest over the past decade due to their high energy density. Nevertheless, a pivotal challenge facing high-performance LSBs is exploring advanced cathode materials that can efficiently catalyze the conversion of lithium polysulfides (LiPSs) during both the charging and discharging processes. However, the development of catalysts for LSBs is still in its infancy due to the complex physical–chemical reaction mechanisms involved in transforming LiPSs during the cycles. Many up-and-coming strategies have been performed to solve this challenge. In this article, we overview lithium–sulfur storage mechanisms, the technology challenge, and the optimization strategies for designing high-performance catalysts of the lithium–sulfur cathode. Finally, future research directions are proposed for the design of bifunctional catalysts for LSBs.
BOTAN: BOnd TArgeting Network for prediction of slow glassy dynamics by machine learning relative motion
Authors: Shiba Hayato , Hanai Masatoshi , Suzumura Toyotaro , Shimokawabe Takashi
Published: February 2023

Recent developments in machine learning have enabled accurate predictions of the dynamics of slow structural relaxation in glass-forming systems. However, existing machine learning models for these tasks are mostly designed such that they learn a single dynamic quantity and relate it to the structural features of glassy liquids. In this study, we propose a graph neural network model, “BOnd TArgeting Network,” that learns relative motion between neighboring pairs of particles, in addition to the self-motion of particles. By relating the structural features to these two different dynamical variables, the model autonomously acquires the ability to discern how the self motion of particles undergoing slow relaxation is affected by different dynamical processes, strain fluctuations and particle rearrangements, and thus can predict with high precision how slow structural relaxation develops in space and time.
Solving the Wigner equation for chemically relevant scenarios: Dynamics in 2D
Authors: Wang Yu , Simine Lena
Published: February 2023

The signed particle Monte Carlo (SPMC) approach has been used in the past to model steady-state and transient dynamics of the Wigner quasi-distribution for electrons in low-dimensional semiconductors. Here, we make a step toward high-dimensional quantum phase-space simulation in chemically relevant scenarios by improving the stability and memory demands of SPMC in 2D. We do so by using an unbiased propagator for SPMC to improve trajectory stability and applying machine learning to reduce memory demands for storage and manipulation of the Wigner potential. We perform computational experiments on a 2D double-well toy model of proton transfer and demonstrate stable pico-second-long trajectories that require only a modest computational effort.
Suppression of atomic displacive excitation in photo-induced A1g phonon mode of bismuth unveiled by low-temperature time-resolved x-ray diffraction
Authors: Kubota Yuya , Tanaka Yoshikazu , Togashi Tadashi , Ebisu Tomio , Tamasaku Kenji , Osawa Hitoshi , Wada Tetsuya , Sugino Osamu , Matsuda Iwao , Yabashi Makina
Published: February 2023

An ultrafast atomic motion of a photo-induced coherent phonon of bismuth at low temperatures was directly observed with time-resolved x-ray diffraction. A cryostat with a window that is transparent to both optical lasers and x rays enabled versatile diffraction measurements in a wide temperature range including below 10 K. It is found that an atomic displacement in a fully symmetric A1g phonon mode is suppressed at low temperatures. This result indicates that the displacive excitation process is suppressed in the phonon generation with the decrease in temperature.
Modeling immiscible fluid flow in fractal pore medium by multiphase lattice Boltzmann flux solver
Authors: Jiang LiJuan , Sun HongGuang , Wang Yan
Published: February 2023

In this paper, the multiphase lattice Boltzmann flux solver (MLBFS), where the phase field model and the apparent liquid permeability model are built-in, is developed to simulate incompressible multiphase flows in fractal pore structure at the representative elementary volume scale. MLBFS takes advantage of the traditional Navier–Stokes solver (e.g., geometric flexibility and direct handling of complex boundary conditions) and lattice Boltzmann method (e.g., intrinsically kinetic nature, simplicity, and parallelism). It is easily applied to simulate multiphase flows transport in the porous medium with large density ratios and high Reynolds numbers. This study focuses on the fluid flow in fractal pore structures and provides an in-depth discussion of the effects of non-Newtonian index, fractal parameters, and density ratios on multiphase flow. The proposed model is validated with benchmark problems to test the applicability and reliability of the MLBFS in describing fluid flow in fractal pore structures with large density ratios and viscosity ratios. Simulation results show that the fractal parameters (i.e., fractal dimension, tortuous fractal dimension, porosity, and capillary radius ratio) can accurately characterize fractal pore structure and significantly affect the apparent liquid permeability. In addition, the flow rate increases with the fractal dimension and decreases with the tortuous fractal dimension, while both flow rate and apparent liquid permeability decrease as the capillary radius ratio. It is also noteworthy that the effect of nonlinear drag forces cannot be neglected for shear-thickened flows.
Plasmon-enhanced Raman scattering of 2D materials via embedded silver nanoparticles in glass
Authors: Sun Xiaoli , Ye Qingchuan , Liu Yi , Sun Wenqing , Pang Chi , Jia Yuechen , Chen Feng
Published: February 2023

Localized surface plasmon resonance from metallic nanoparticles (NPs) under optical excitation brings out intriguing applications in photonics. We realize plasmon-enhanced Raman scattering of two-dimensional (2D) materials (up to 19 times of magnitude for SnSe2 and 12 times for MoS2) via embedded silver nanoparticles in fused silica glass (hereby Ag NPs:glass), suggesting that the fabricated ion-modified multifunctional substrate shows a good compatibility that couple with 2D nanosheets. Moreover, the existence of insulating layers of SiO2 blocks the direct electron transfer and protects the intrinsic properties of surface materials, the Ag NPs:glass substrate exhibits excellent environmental stability and reusability, maintaining higher enhancement ability after a number of repeated uses. Our work opens up a novel route to develop reusable functional substrates for practical applications toward the weak-signal detection and label-free enhanced Raman scattering.
Role of the Cohen–Fano interference in recoil-induced rotation
Authors: Liu Ji-Cai , Wang Jian , Ignatova Nina , Krasnov Pavel , Gel’mukhanov Faris , Kimberg Victor
Published: February 2023

We study the rotational dynamics induced by the recoil effect in diatomic molecules using time-resolved two-color x-ray pump-probe spectroscopy. A short pump x-ray pulse ionizes a valence electron inducing the molecular rotational wave packet, whereas the second time-delayed x-ray pulse probes the dynamics. An accurate theoretical description is used for analytical discussions and numerical simulations. Our main attention is paid to the following two interference effects that influence the recoil-induced dynamics: (i) Cohen–Fano (CF) two-center interference between partial ionization channels in diatomics and (ii) interference between the recoil-excited rotational levels manifesting as the rotational revival structures in the time-dependent absorption of the probe pulse. The time-dependent x-ray absorption is computed for the heteronuclear CO and homonuclear N2 molecules as showcases. It is found that the effect of CF interference is comparable with the contribution from independent partial ionization channels, especially for the low photoelectron kinetic energy case. The amplitude of the recoil-induced revival structures for the individual ionization decreases monotonously with a decrease in the photoelectron energy, whereas the amplitude of the CF contribution remains sufficient even at the photoelectron kinetic energy below 1 eV. The profile and intensity of the CF interference depend on the phase difference between the individual ionization channels related to the parity of the molecular orbital emitting the photoelectron. This phenomenon provides a sensitive tool for the symmetry analysis of molecular orbitals.
On the iterative diagonalization of matrices in quantum chemistry: Reconciling preconditioner design with Brillouin–Wigner perturbation theory
Authors: Windom Zachary W. , Bartlett Rodney J.
Published: February 2023

Iterative diagonalization of large matrices to search for a subset of eigenvalues that may be of interest has become routine throughout the field of quantum chemistry. Lanczos and Davidson algorithms hold a monopoly, in particular, owing to their excellent performance on diagonally dominant matrices. However, if the eigenvalues happen to be clustered inside overlapping Gershgorin disks, the convergence rate of both strategies can be noticeably degraded. In this work, we show how Davidson, Jacobi–Davidson, Lanczos, and preconditioned Lanczos correction vectors can be formulated using the reduced partitioning procedure, which takes advantage of the inherent flexibility promoted by Brillouin–Wigner perturbation (BW-PT) theory’s resolvent operator. In doing so, we establish a connection between various preconditioning definitions and the BW-PT resolvent operator. Using Natural Localized Molecular Orbitals (NLMOs) to construct Configuration Interaction Singles (CIS) matrices, we study the impact the preconditioner choice has on the convergence rate for these comparatively dense matrices. We find that an attractive by-product of preconditioning the Lanczos algorithm is that the preconditioned variant only needs 21%–35% and 54%–61% of matrix-vector operations to extract the lowest energy solution of several Hartree–Fock- and NLMO-based CIS matrices, respectively. On the other hand, the standard Davidson preconditioning definition seems to be generally optimal in terms of requisite matrix-vector operations.
Redshift and amplitude increase in the dielectric function of corundum-like α-(TixGa1−x)2O3
Authors: Kluth Elias , Fay Michael , Parmenter Christopher , Roberts Joseph , Smith Emily , Stoppiello Craig , Massabuau Fabien , Goldhahn Rüdiger , Feneberg Martin
Published: February 2023

Redshift of the absorption onset and amplitude increase in the ultraviolet complex dielectric function (DF) of corundum-like α-(TixGa1−x)2O3 with increasing Ti content is presented. α-Ga2O3 thin film samples alloyed with Ti up to x=0.61 are grown from plasma enhanced atomic layer deposition. They are characterized by ultraviolet spectroscopic ellipsometry, transmission electron microscopy, and x-ray photoelectron spectroscopy (XPS). The samples are shown to be crystalline up to x=0.053. Ellipsometry is employed to obtain the ordinary complex DF, where the absorption onset shows a strong red shift with increasing Ti content as well as an increase in amplitude, which is associated with a successive take over of Ti related 3d-states in the density-of-states. Valence band XPS results lead to the conclusion that the strong red shift in the absorption onset with increasing Ti content is mainly due to conduction band lowering and less from the valence band.
Narrow homogeneous linewidths and slow cooling dynamics across infrared intra-band transitions in n-doped HgSe colloidal quantum dots
Authors: Stingel Ashley M. , Leemans Jari , Hens Zeger , Geiregat Pieter , Petersen Poul B.
Published: February 2023

Intra-band transitions in colloidal quantum dots (QDs) are promising for opto-electronic applications in the mid-IR spectral region. However, such intra-band transitions are typically very broad and spectrally overlapping, making the study of individual excited states and their ultrafast dynamics very challenging. Here, we present the first full spectrum two-dimensional continuum infrared (2D CIR) spectroscopy study of intrinsically n-doped HgSe QDs, which exhibit mid-infrared intra-band transitions in their ground state. The obtained 2D CIR spectra reveal that underneath the broad absorption line shape of ∼500 cm−1, the transitions exhibit surprisingly narrow intrinsic linewidths with a homogeneous broadening of 175–250 cm−1. Furthermore, the 2D IR spectra are remarkably invariant, with no sign of spectral diffusion dynamics at waiting times up to 50 ps. Accordingly, we attribute the large static inhomogeneous broadening to the distribution of size and doping level of the QDs. In addition, the two higher-lying P-states of the QDs can be clearly identified in the 2D IR spectra along the diagonal with a cross-peak. However, there is no indication of cross-peak dynamics indicating that, despite the strong spin–orbit coupling in HgSe, transitions between the P-states must be longer than our maximum waiting time of 50 ps. This study illustrates a new frontier of 2D IR spectroscopy enabling the study of intra-band carrier dynamics in nanocrystalline materials across the entire mid-infrared spectrum.
Free energy of critical droplets—from the binodal to the spinodal
Authors: Aasen Ailo , Wilhelmsen Øivind , Hammer Morten , Reguera David
Published: February 2023

Arguably, the main challenge of nucleation theory is to accurately evaluate the work of formation of a critical embryo in the new phase, which governs the nucleation rate. In Classical Nucleation Theory (CNT), this work of formation is estimated using the capillarity approximation, which relies on the value of the planar surface tension. This approximation has been blamed for the large discrepancies between predictions from CNT and experiments. In this work, we present a study of the free energy of formation of critical clusters of the Lennard-Jones fluid truncated and shifted at 2.5σ using Monte Carlo simulations, density gradient theory, and density functional theory. We find that density gradient theory and density functional theory accurately reproduce molecular simulation results for critical droplet sizes and their free energies. The capillarity approximation grossly overestimates the free energy of small droplets. The incorporation of curvature corrections up to the second order with the Helfrich expansion greatly remedies this and performs very well for most of the experimentally accessible regions. However, it is imprecise for the smallest droplets and largest metastabilities since it does not account for a vanishing nucleation barrier at the spinodal. To remedy this, we propose a scaling function that uses all relevant ingredients without adding fitting parameters. The scaling function reproduces accurately the free energy of the formation of critical droplets for the entire metastability range and all temperatures examined and deviates from density gradient theory by less than one kBT.
Combining lattice Boltzmann and smoothed profile methods for calculating the interface normal vectors and its application for simulating dissolution phenomenon
Authors: Izadi Ahad , Mohebbi Ali , Feili Monfared Amir Ehsan
Published: February 2023

The method of volume of fluid is a popular method often used to calculate normal vectors in simulating two-phase flows. This study proposes a new method based on scalar diffusion phenomenon using smoothed profile combined with lattice Boltzmann method. The method is spatially and time-wisely local, which facilitates its parallel implementation. Accuracy and computational time of the proposed method on straight and curved surfaces in single- and multi-obstacle media were compared with four standard methods: Youngs, efficient least-square volume of fluid interface reconstruction algorithm (ELVIRA), Swartz, and coupled volume of fluid and level set (VOSET). In addition, the problems of heterogeneous dissolution of porous media under reaction-controlled and natural conditions were simulated. The results showed that in terms of the calculated angles, the proposed method is 0.4°–1.52° more accurate than the common Youngs method. Additionally, its computational time was about 36% less than that of the Youngs method. Compared with ELVIRA, Swartz, and VOSET, despite their marginal higher accuracy, their computational times were 346%–772% higher. Furthermore, it was shown that the accuracy of ELVIRA and Swartz methods in multi-obstacle media decreases significantly with decrease in gap between the neighboring obstacles. However, for the proposed method, the effect of gap was considerably less significant.
Pornography consumption and sexual health among emerging adults from Malaysia: an observational study
Authors: Goh Pei Hwa , Phuah Li Ann , Low Yi Hwa
Published: February 2023

Background Despite the high prevalence, few studies have examined pornography consumption among emerging adults in Malaysia. The current study examined the attitudes, motivations, and behaviours related to pornography consumption and their association with sexual health. Methods Using a cross-sectional survey that was conducted online, a convenience sample of 319 Malaysians aged 18–30 years (M = 23.05, s.d. = 2.55) reported their attitudes and behaviours related to pornography consumption, including the degree of problematic consumption, and completed measures of sexual health. These included sexual satisfaction, awareness of sexual feelings, sexual self-reflection, sexual assertiveness, embarrassment during partnered sex, and genital image. To capture pornography genre preferences, participants also reported the keywords that they typically use to search for pornography. These open-ended responses were thematically coded. Results Between 60 and 70% of participants reported positive attitudes toward pornography and 81.2% (N = 259) reported lifetime intentional exposure to pornography. Gender differences were present in pornography consumption attitudes, motivations, preferences, and behaviours. Problematic pornography consumption, and not consumption frequency, was associated with poorer sexual satisfaction. Among women and not men, more frequent consumption was associated with more sexual self-reflection and positive feelings about their genitals. Sexual embarrassment was higher among women who consume pornography more problematically and among men who consumed pornography more frequently. Conclusions Pornography consumption attitudes and behaviours appear rather universal. However, the benefits of pornography consumption frequency and disadvantages associated with problematic consumption appear to be more relevant for women’s than men’s sexual health, specifically sexual self-reflection, genital image, and sexual embarrassment.
Multifaceted role for p53 in pancreatic cancer suppression
Authors: Mello Stephano S. , Flowers Brittany M. , Mazur Pawel K. , Lee James J. , Müller Fabian , Denny Sarah K. , Ferreira Sofia , Hanson Kathryn , Kim Seung K. , Greenleaf William J. , Wood Laura D. , Attardi Laura D.
Published: February 2023

The vast majority of human pancreatic ductal adenocarcinomas (PDACs) harbor
TP53
mutations, underscoring p53’s critical role in PDAC suppression. PDAC can arise when pancreatic acinar cells undergo acinar-to-ductal metaplasia (ADM), giving rise to premalignant pancreatic intraepithelial neoplasias (PanINs), which finally progress to PDAC. The occurrence of
TP53
mutations in late-stage PanINs has led to the idea that p53 acts to suppress malignant transformation of PanINs to PDAC. However, the cellular basis for p53 action during PDAC development has not been explored in detail. Here, we leverage a hyperactive p53 variant—p53
53,54
—which we previously showed is a more robust PDAC suppressor than wild-type p53, to elucidate how p53 acts at the cellular level to dampen PDAC development. Using both inflammation-induced and KRAS
G12D
-driven PDAC models, we find that p53
53,54
both limits ADM accumulation and suppresses PanIN cell proliferation and does so more effectively than wild-type p53. Moreover, p53
53,54
suppresses KRAS signaling in PanINs and limits effects on the extracellular matrix (ECM) remodeling. While p53
53,54
has highlighted these functions, we find that pancreata in wild-type p53 mice similarly show less ADM, as well as reduced PanIN cell proliferation, KRAS signaling, and ECM remodeling relative to
Trp53
-null mice. We find further that p53 enhances chromatin accessibility at sites controlled by acinar cell identity transcription factors. These findings reveal that p53 acts at multiple stages to suppress PDAC, both by limiting metaplastic transformation of acini and by dampening KRAS signaling in PanINs, thus providing key new understanding of p53 function in PDAC.
A global phylogenomic analysis of the shiitake genus
Lentinula
Authors: Sierra-Patev Sean , Min Byoungnam , Naranjo-Ortiz Miguel , Looney Brian , Konkel Zachary , Slot Jason C. , Sakamoto Yuichi , Steenwyk Jacob L. , Rokas Antonis , Carro Juan , Camarero Susana , Ferreira Patricia , Molpeceres Gonzalo , Ruiz-Dueñas Francisco J. , Serrano Ana , Henrissat Bernard , Drula Elodie , Hughes Karen W. , Mata Juan L. , Ishikawa Noemia Kazue , Vargas-Isla Ruby , Ushijima Shuji , Smith Chris A. , Donoghue John , Ahrendt Steven , Andreopoulos William , He Guifen , LaButti Kurt , Lipzen Anna , Ng Vivian , Riley Robert , Sandor Laura , Barry Kerrie , Martínez Angel T. , Xiao Yang , Gibbons John G. , Terashima Kazuhisa , Grigoriev Igor V. , Hibbett David
Published: February 2023

Lentinula
is a broadly distributed group of fungi that contains the cultivated shiitake mushroom,
L. edodes
. We sequenced 24 genomes representing eight described species and several unnamed lineages of
Lentinula
from 15 countries on four continents.
Lentinula
comprises four major clades that arose in the Oligocene, three in the Americas and one in Asia–Australasia. To expand sampling of shiitake mushrooms, we assembled 60 genomes of
L. edodes
from China that were previously published as raw Illumina reads and added them to our dataset.
Lentinula edodes
sensu lato (s. lat.) contains three lineages that may warrant recognition as species, one including a single isolate from Nepal that is the sister group to the rest of
L. edodes
s. lat., a second with 20 cultivars and 12 wild isolates from China, Japan, Korea, and the Russian Far East, and a third with 28 wild isolates from China, Thailand, and Vietnam. Two additional lineages in China have arisen by hybridization among the second and third groups. Genes encoding cysteine sulfoxide lyase (
lecsl
) and γ-glutamyl transpeptidase (
leggt
), which are implicated in biosynthesis of the organosulfur flavor compound lenthionine, have diversified in
Lentinula
. Paralogs of both genes that are unique to
Lentinula
(
lecsl
3 and
leggt
5b) are coordinately up-regulated in fruiting bodies of
L. edodes
. The pangenome of
L. edodes
s. lat. contains 20,308 groups of orthologous genes, but only 6,438 orthogroups (32%) are shared among all strains, whereas 3,444 orthogroups (17%) are found only in wild populations, which should be targeted for conservation.
Mfsd2a utilizes a flippase mechanism to mediate omega-3 fatty acid lysolipid transport
Authors: Chua Geok-Lin , Tan Bryan C. , Loke Randy Y. J. , He Menglan , Chin Cheen-Fei , Wong Bernice H. , Kuk Alvin C. Y. , Ding Mei , Wenk Markus R. , Guan Lan , Torta Federico , Silver David L.
Published: February 2023

Major Facilitator Superfamily Domain containing 2a (Mfsd2a) is a sodium-dependent lysophosphatidylcholine (LPC) transporter expressed at the blood–brain barrier that constitutes the main pathway by which the brain obtains omega-3 fatty acids, such as docosahexanoic acid. Mfsd2a deficiency in humans results in severe microcephaly, underscoring the importance of LPC transport by Mfsd2a for brain development. Biochemical studies and recent cryo-electron microscopy (cryo-EM) structures of Mfsd2a bound to LPC suggest that Mfsd2a transports LPC via an alternating access mechanism between outward-facing and inward-facing conformational states in which the LPC inverts during transport between the outer and inner leaflet of a membrane. However, direct biochemical evidence of flippase activity by Mfsd2a has not been demonstrated and it is not understood how Mfsd2a could invert LPC between the outer and inner leaflet of the membrane in a sodium-dependent manner. Here, we established a unique in vitro assay using recombinant Mfsd2a reconstituted in liposomes that exploits the ability of Mfsd2a to transport lysophosphatidylserine (LPS) coupled with a small molecule LPS binding fluorophore that allowed for monitoring of directional flipping of the LPS headgroup from the outer to the inner liposome membrane. Using this assay, we demonstrate that Mfsd2a flips LPS from the outer to the inner leaflet of a membrane bilayer in a sodium-dependent manner. Furthermore, using cryo-EM structures as guides together with mutagenesis and a cell-based transport assay, we identify amino acid residues important for Mfsd2a activity that likely constitute substrate interaction domains. These studies provide direct biochemical evidence that Mfsd2a functions as a lysolipid flippase.