Article
Chemistry, Multidisciplinary
Vladan J. Anicijevic, Tamara D. Lazarevic-Pasti, Vesna M. Vasic, Dragana D. Vasic Anicijevic
Summary: The study investigated the adsorption mechanism of pesticide dimethoate on graphene-based materials, revealing a cooperative binding mechanism on the adsorption sites and analyzing the thermodynamics of the adsorption process using various adsorption isotherms. The study also correlated experimental results with Density Functional Theory calculations to describe the reactive features of graphene materials.
APPLIED SCIENCES-BASEL
(2021)
Article
Chemistry, Physical
Farhad Moosakazemi, Abolfazl Alizadeh Sahraei, Jocelyn Bouchard, Faical Larachi
Summary: This study used density functional theory (DFT) simulations to analyze the stability of different surfaces of ferrocolumbite and employed thermodynamic Wulff construction theory to predict the morphology of ferrocolumbite nanoparticles. The research found that oxygen-terminated surfaces are generally more stable than metal or mixed-metal-oxygen-terminated surfaces. The {110}, {001}, {111}, and {021} facets contribute to over 85% of the surface area of the ferrocolumbite particles.
APPLIED SURFACE SCIENCE
(2023)
Article
Spectroscopy
Shanshan Ma, Meishan Wang, Yanli Liu, Chuanlu Yang, Lihan Chi, Quanjiang Li
Summary: The spectroscopic properties and anharmonic force fields of NaNH2 and KNH2 are studied using DFT and MP2 methods with different basis sets. Predictions are made on some spectroscopic constants and anharmonic force fields of NaNH2 that have not been experimentally measured. Metal atoms are found to influence the rotational constants, certain centrifugal distortion constants, M-N bond length, and some anharmonic constants of MNH2 (M = Li, Na, K).
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Physical
Chunyu Li, Juan Carlos Verduzco, Brian H. Lee, Robert J. Appleton, Alejandro Strachan
Summary: The response of materials to shock loading is crucial for planetary science, aerospace engineering, and energetic materials. Deep learning is used to predict the resulting shock-induced temperature fields in composite materials, achieving higher accuracy and lower computation cost compared to current state of the art techniques.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Materials Science, Ceramics
Haiding Zhu, Zhuangzhuang Liang, Sensen Xue, Xuefeng Ren, Xingyou Liang, Wei Xiong, Liguo Gao, Anmin Liu
Summary: The recent progress in DFT calculations of MXene-based materials for electrocatalysis and energy storage is summarized in this paper. By combining machine learning and DFT calculations, the electronic properties of MXene materials can be analyzed and new MXene materials can be designed and screened. For electrocatalysis, high throughput screening and new catalyst design strategies have greatly promoted the development of MXene materials as catalysts. In energy storage, DFT calculations are used to select MXene-based materials with high energy storage density, small diffusion barriers, and considerable stability. This work highlights the importance of DFT calculations in advancing MXene materials for electrocatalysis and energy storage.
CERAMICS INTERNATIONAL
(2022)
Article
Chemistry, Multidisciplinary
Md. Zarif Hossain, Sadiq Shahriyar Nishat, Shahran Ahmed, Quazi Shafayat Hossain, M. N. I. Khan, Tarique Hasan, Muhammad Shahriar Bashar, A. K. M. Sarwar Hossain Faysal, Ishtiaque M. Syed, Khandker Saadat Hossain, Sakhawat Hussain, Md. Mosaddek Khan, Imtiaz Ahmed
Summary: We conducted a detailed theoretical study of two experimentally synthesized bismuth niobate BiNbO4 (BNO) polymorphs using density functional theory (DFT) calculations. The crystal symmetries and phase purity of orthorhombic alpha-BNO and triclinic beta-BNO were confirmed through experimental techniques such as X-ray diffraction and scanning electron microscopy. The accuracy of the as-synthesized samples was further verified by comparing simulated and experimental results.
Article
Biochemistry & Molecular Biology
Shanshan Ma, Meishan Wang, Yanli Liu, Chuanlu Yang, Lihan Chi, Qiushuang Xu
Summary: This study presents a systematic investigation of the spectroscopic properties at anharmonic force fields of LiNH2, predicting its infrared spectrum and other parameters to contribute to a better understanding of its vibrational and rotational characteristics.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Chemistry, Analytical
Leonardo M. Honorio, Milena F. Pinto, Maicon J. Hillesheim, Francisco C. de Araujo, Alexandre B. Santos, Delfim Soares Jr
Summary: This research uses displacement fields measured on the surface of a solid or structure to estimate real-time stress distributions, reconstructing surfaces through image displacements and Poisson's Method, and evaluating stress values using the Boundary Element Method. Optimal displacement surfaces are determined to fit measured data, showing the potential application of the proposed methodology in determining real-time stress distributions in structures.
Article
Multidisciplinary Sciences
Nivea Pereira de Sa, Adam Taouil, Jinwoo Kim, Timothy Clement, Reece M. Hoffmann, John E. Burke, Robert C. Rizzo, Iwao Ojima, Maurizio Del Poeta, Michael Airola
Summary: Sgl1 is a virulence factor in Cryptococcus neoformans that modulates pathogenesis and host response. Inhibition of Sgl1 has shown efficacy in mouse models of infection, providing a potential avenue for developing new antifungal therapies.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Andile Mkhohlakali, Xolile Fuku, Min Ho Seo, Mmalewane Modibedi, Lindiwe Khotseng, Mkhulu Mathe
Summary: An alternative electrosynthesis method for PdTe was developed using electrochemical atomic layer deposition (E-ALD). The properties of PdTe were investigated by analyzing the Pd:Te ratio and it was found that Pd2Te2 shows potential as an electrocatalyst.
Article
Chemistry, Inorganic & Nuclear
Aravind Babu Kajjam, Sivakumar Vaidyanathan
Summary: A series of iridium complexes with acenaphthene-imidazole ligands have been successfully synthesized and studied for their photophysical properties, showing intense red-to-NIR emission with moderate quantum yield. Theoretical calculations suggest that Ir-4 complex holds more potential as an emitter for deep red to NIR-OLED applications.
INORGANICA CHIMICA ACTA
(2021)
Article
Thermodynamics
Bekarys Omarov, Shazim Ali Memon, Jong Kim
Summary: The study proposes a novel approach for climate zoning based on cooling degree days (CDD), heating degree days (HDD), and building energy performance. Analysis was conducted on 90 cities in 18 climate zones, comparing different degree day calculation methods and evaluating the relationship between degree days and building energy performance. A new climate classification approach was presented based on the patterns of degree days and energy consumption.
Article
Multidisciplinary Sciences
Claudia R. Arbeitman, Pablo Rojas, Pedro Ojeda-May, Martin E. Garcia
Summary: Research has shown that external electric fields can significantly destabilize the S protein of SARS-CoV-2, causing structural damage and disrupting its ability to bind to ACE2 receptors. This approach could offer a clean physical method to weaken the virus, without the need for further biochemical processing, for infection prevention and in-vitro structural manipulation purposes. The method's non-specificity suggests it could be applicable to other mutations in S, other proteins of SARS-CoV-2, and membrane proteins of other virus types.
NATURE COMMUNICATIONS
(2021)
Article
Agronomy
Lin Li, Longxin He, Yingqi Li, Yifei Wang, Umair Ashraf, Yousef Alhaj Hamoud, Xu Hu, Tiaoyan Wu, Xiangru Tang, Shenggang Pan
Summary: Deep nitrogen fertilization combined with straw incorporation can improve the yield and nitrogen use efficiency of mechanically transplanted rice, enhance lodging resistance ability, and improve soil properties.
EUROPEAN JOURNAL OF AGRONOMY
(2023)
Article
Energy & Fuels
Yingying Zheng, Mostafa Sahraei-Ardakani
Summary: This study evaluates the technical feasibility of leveraging existing water and wastewater infrastructure to develop distributed pumped storage hydropower for future project developments in California. By installing secondary tanks at higher/lower elevation near existing water storage tanks, the study aims to exploit elevation difference for energy storage. Over 200 facilities are assessed, with 65 identified as potential candidates, showing significant potential energy storage capacity of over 280 MWh.
JOURNAL OF ENERGY STORAGE
(2021)
Correction
Radiology, Nuclear Medicine & Medical Imaging
Lucia Manganaro, Yulia Lakhman, Nishat Bharwani, Benedetta Gui, Silvia Gigli, Valeria Vinci, Stefania Rizzo, Aki Kido, Teresa Margarida Cunha, Evis Sala, Andrea Rockall, Rosemarie Forstner, Stephanie Nougaret
EUROPEAN RADIOLOGY
(2022)
Article
Obstetrics & Gynecology
Veronika Seebacher, Andrea Rockall, Marielle Nobbenhuis, S. Aslam Sohaib, Thomas Knogler, Rosa M. Alvarez, Desiree Kolomainen, John H. Shepherd, Clare Shaw, Desmond P. Barton
Summary: The study revealed that low muscle attenuation and moderate risk for malnutrition were independently associated with shorter overall survival in patients with recurrent gynaecological malignancies treated by pelvic exenteration. Further studies are needed to confirm these findings in larger cohorts.
ARCHIVES OF GYNECOLOGY AND OBSTETRICS
(2022)
Article
Oncology
Christina Fotopoulou, Andrea Rockall, Haonan Lu, Philippa Lee, Giacomo Avesani, Luca Russo, Federica Petta, Beyhan Ataseven, Kai-Uwe Waltering, Jens Albrecht Koch, William R. Crum, Paula Cunnea, Florian Heitz, Philipp Harter, Eric O. Aboagye, Andreas du Bois, Sonia Prader
Summary: Predictive models based on radiomics features have shown promising value in identifying HGSOC patients with poor prognosis and those at risk of early relapse. RPV could serve as an independent prognostic factor, helping to optimize treatment strategies and improve patient outcomes. Further prospective, multicenter trials are needed to validate the potential clinical utility of RPV in gynaecological oncology.
BRITISH JOURNAL OF CANCER
(2022)
Article
Radiology, Nuclear Medicine & Medical Imaging
Atul B. Shinagare, Elizabeth A. Sadowski, Hyesun Park, Olga R. Brook, Rosemarie Forstner, Sumer K. Wallace, Jeanne M. Horowitz, Neil Horowitz, Marcia Javitt, Priyanka Jha, Aki Kido, Yulia Lakhman, Susanna Lee, Lucia Manganaro, Katherine E. Maturen, Stephanie Nougaret, Liina Poder, Gaiane M. Rauch, Caroline Reinhold, Evis Sala, Isabelle Thomassin-Naggara, Herbert Alberto Vargas, Aradhana Venkatesan, Olivera Nikolic, Andrea G. Rockall
Summary: Imaging evaluation is crucial for ovarian cancer treatment planning, but variation in terminology can lead to ambiguity. A collaborative project developed a lexicon for CT and MR imaging, aiming to improve clarity and consistency in reporting disease sites. The lexicon includes 6 major categories of terms to enhance reporting accuracy.
EUROPEAN RADIOLOGY
(2022)
Article
Radiology, Nuclear Medicine & Medical Imaging
Elizabeth A. Sadowski, Isabelle Thomassin-Naggara, Andrea Rockall, Katherine E. Maturen, Rosemarie Forstner, Priyanka Jha, Stephanie Nougaret, Evan S. Siegelman, Caroline Reinhold
Summary: MRI plays an important role in the evaluation of adnexal lesions as a secondary test or problem-solving modality. The O-RADS MRI Committee developed a risk stratification system to provide optimal patient management based on MRI features. The implementation of a codified reporting system will lead to improved interpretation agreement and standardized communication between radiologists and referring physicians.
Article
Automation & Control Systems
Marco Casini, Andrea Garulli
Summary: This paper investigates the convenience of playing according to a centralized strategy versus a decentralized strategy in a multi-pursuer game scenario. The results demonstrate that centralized pursuit algorithms can reduce the time required to capture the target by half compared to decentralized pursuit strategies, and this limitation is proven to be tight. Numerical computations also reveal that in several game initial conditions, the benefit of playing in a centralized way may be significantly less than halving the game duration.
SYSTEMS & CONTROL LETTERS
(2022)
Article
Computer Science, Information Systems
Peter J. Smith, Rajitha Senanayake, Pawel A. Dmochowski, Khawla A. Alnajjar, Andrea Giorgetti
Summary: This study investigates the impact of channel correlation and line-of-sight (LOS) on the performance of spectrum sensing. It is found that the detection probability for energy detection decreases with channel correlation but increases with LOS propagation. For the sphericity test, detection improves with increased LOS, but the effects of correlation are complex and depend on system parameters.
IEEE WIRELESS COMMUNICATIONS LETTERS
(2022)
Article
Economics
Andrea Geraci, Mattia Nardotto, Tommaso Reggiani, Fabio Sabatini
Summary: This study examines the impact of broadband penetration on social capital in the UK. The findings show that access to fast Internet resulted in a significant decline in civic and political engagement, indicating that broadband penetration crowded out certain dimensions of social capital.
JOURNAL OF PUBLIC ECONOMICS
(2022)
Article
Economics
Giulio Caperna, Marco Colagrossi, Andrea Geraci, Gianluca Mazzarella
Summary: Researchers have utilized machine learning and web search data to construct a search-based unemployment index and have demonstrated the significant and persistent impact of lockdown measures on the index during the pandemic.
Article
Radiology, Nuclear Medicine & Medical Imaging
S. Islam, F. Kanavati, Z. Arain, O. Fadeeva Da Costa, W. Crum, E. O. Aboagye, A. G. Rockall
Summary: This study developed a fully automated deep-learning-based approach to measure muscle area on standard-of-care abdominal CT scans for assessing sarcopenia. The approach showed accurate muscle segmentation and efficient processing speed, making it a promising tool for opportunistic screening for frailty.
CLINICAL RADIOLOGY
(2022)
Article
Economics
Marco Colagrossi, Claudio Deiana, Andrea Geraci, Ludovica Giua
Summary: This article assesses the effectiveness of a government-led anti-domestic-abuse campaign and examines its impact on the number of calls to the Italian domestic violence helpline. The campaign resulted in a significant increase in calls during the first week after its launch. However, the effectiveness of the media campaign is constrained in areas with stronger gender stereotypes.
CONTEMPORARY ECONOMIC POLICY
(2022)
Article
Radiology, Nuclear Medicine & Medical Imaging
Khalil ElGendy, Tara D. Barwick, Holger W. Auner, Aristeidis Chaidos, Kathryn Wallitt, Antoni Sergot, Andrea Rockall
Summary: The study evaluated the reproducibility and intra/interobserver agreement of ADC measurements of myeloma lesions using WB-DW-MRI at 3T MRI. Results showed excellent intraobserver agreement but poorer interobserver agreement for certain lesion types. Test-retest reproducibility was high for mean ADC measurements, with some variations observed between lesion types and body regions.
BRITISH JOURNAL OF RADIOLOGY
(2022)
Article
Economics
Claudio Deiana, Andrea Geraci, Gianluca Mazzarella, Fabio Sabatini
Summary: This study combines the analysis of relief fund distribution and citizen activity data to show that compensation measures may unintentionally increase compliance with emergency rules, suggesting that a fair policy response may enhance people's willingness to comply with emergency regulations.
JOURNAL OF ECONOMIC BEHAVIOR & ORGANIZATION
(2022)
Article
Economics
Marco Colagrossi, Claudio Deiana, Davide Dragone, Andrea Geraci, Ludovica Giua, Elisa Iori
Summary: Using data from the Italian anti-violence helpline, police reports, and a geolocalized dataset on killings of women, the study finds that news coverage of femicides increases help-seeking behavior. The effect is observed in the province where the femicide occurred and during the period following the news. The study also finds that help-seeking increases when there is more general interest and news coverage.
JOURNAL OF HEALTH ECONOMICS
(2023)
Article
Economics
Marco Colagrossi, Andrea Geraci, Gianluca Mazzarella
Summary: This study reconstructs the family tree of individuals appearing in Dutch municipal records since 1995. By combining data from tax authorities and education records, the researchers calculate measures of permanent income and education. The study estimates the level of intergenerational persistence in education and income, finding it to be higher than previous estimates, although it appears to be decreasing. Finally, the researchers use information on the education of grandparents to estimate a model of intergenerational mobility, which suggests an even higher level of persistence.
JOURNAL OF ECONOMIC INEQUALITY
(2023)
