Article
Optics
Noboru Watanabe, Masahiko Takahashi
Summary: This theoretical study investigates the electronic excitation process in CH3Cl and CF3Cl induced by electron impact, taking into account the molecular vibration effect. The results show that the excited states of CH3Cl and CF3Cl have different characteristics. By comparing with experimental data, this study provides conclusive evidence about the energy ordering of the 3pe state and the 3pa(1) state.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2022)
Article
Chemistry, Physical
Ezekiel Oyeniyi, Omololu Akin-Ojo, Oyebola O. Popoola
Summary: A semi-empirical model was developed to reproduce ab initio excitation energies and UV-Vis absorption spectra for nanoclusters. The model, oeINDO, achieved good agreement with EOM-CCSD and TDDFT spectra, with low mean absolute errors. It showed potential for predicting absorption spectra of nano-sized clusters and their suitability for solar cell applications.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Orthopedics
Scott J. Douglas, Ethan A. Remily, Oliver C. Sax, Sahir S. Pervaiz, Ronald E. Delanois, Aaron J. Johnson
Summary: A study comparing conversion total hip arthroplasty (THA) and primary THA found that conversion THA patients had higher rates of complications, revisions, readmissions, and costs compared to matched primary THA patients. These results support the reclassification of conversion THA into a separate diagnosis-related group.
JOURNAL OF ARTHROPLASTY
(2021)
Article
Biochemistry & Molecular Biology
Thirakorn Mokkawes, Sam P. de Visser
Summary: Cytochrome P450 enzymes are versatile enzymes that play important roles in biodegradation and biosynthesis. In this study, we investigated the activation of melatonin by cytochrome P450 1A2 in the liver. Through molecular dynamics simulations and quantum mechanics calculations, we determined the different pathways for the formation of 6-hydroxymelatonin and N-acetylserotonin products. Our findings provide valuable insights into the reactivity differences of different P450 isozymes and their interaction with melatonin.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Divya Tripathi, Achintya Kumar Dutta
Summary: This study presents a benchmark investigation on the performance of various approximate EOM-CCSD methods for the ionization potential and electron affinity of genetic material subunits. The results show that the accuracy of the approximate methods varies greatly depending on the quantity being studied. The pair natural orbital (PNO) based EOM-CCSD method proves to have a proper balance between computational cost and accuracy, making it more suitable for studying properties related to ionization and electron attachment to genetic materials.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2022)
Article
Chemistry, Physical
Kalishankar Bhattacharyya
Summary: TADF materials rely on the small energy gap between the lowest excited singlet and triplet state for efficient reverse intersystem crossing. Consideration of higher-order excitations and the use of a new calculation method can accurately determine the excited state energy level ordering of Azine derivatives.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Agronomy
Tuomas J. Mattila
Summary: Redox potential is a promising soil health indicator that correlates well with microbial activity, soil structure, and texture. Low redox state is associated with high microbial activity, indicating the availability of bioavailable organic matter. However, further research is needed to understand the shared mechanisms linking structure, redox, and microbial activity.
Article
Geriatrics & Gerontology
Jung-Yeon Choi, Jin-Kak Kim, Kwang-il Kim, Young-Kyun Lee, Kyung-Hoi Koo, Cheol-Ho Kim
Summary: Frailty and low handgrip strength (HGS) are predictors of adverse outcomes after hip fracture (HF) surgery. The Hip-MFS and HGS can both predict postoperative complications, but the Hip-MFS is a stronger predictor of mortality in HF patients.
Article
Business, Finance
Josephat Lotto
Summary: This study examines the level and determinants of financial inclusion in Tanzania, comparing it with other East African countries. The findings show that financial inclusion in Tanzania is less developed than expected, contrary to other countries in the region. The study also reveals that financial inclusion is positively related to income and education levels, and negatively related to gender. Additionally, there is a non-linear relationship between age and financial inclusion.
INTERNATIONAL JOURNAL OF FINANCE & ECONOMICS
(2022)
Article
Soil Science
Alexandre M. J. -C. Wadoux, Dick J. Brus
Summary: The study suggests that comparison of sampling designs for mapping should be based on the sampling distribution of map quality indices. In two different case studies, the performance of simple random sampling and conditioned Latin hypercube sampling showed large variations and significant overlaps at different sample sizes.
EUROPEAN JOURNAL OF SOIL SCIENCE
(2021)
Article
Chemistry, Physical
Lulu Li, Jianlei Xue, Di Liu, Yang Chen, Yichen Wang, Ri Ma, Bing Yan
Summary: By using CCSD(T) and EOM-CCSD methods with pseudopotentials and basis sets, the potential energy curves (PECs) for the ground state and excited states of Cd-RG molecular systems have been obtained. The spectroscopic constants, excitation energies, and transition moments have also been studied. Additionally, vibrational transitions, rotational constants, Franck-Condon factors, and oscillator strengths of Cd-RG have been acquired.
Article
Agronomy
Melina Thibault, Evelyne Thiffault, Yves Bergeron, Rock Ouimet, Sylvie Tremblay
Summary: The study compared the accumulation of organic carbon over time in abandoned agricultural lands that were either left to natural succession or afforested with white spruce in Abitibi, Canada. The results showed that both types of lands were carbon sinks.
Article
Energy & Fuels
David Rowell, Brian Jenkins, James Carroll, David McMillan
Summary: Offshore wind is expected to experience significant growth in the coming years, especially in the UK where the government has set ambitious targets for offshore wind installation. As many proposed wind development sites are in deeper waters, floating wind sites are necessary to tap into the higher wind speeds. However, this also presents challenges in terms of increased wave heights and tougher operating conditions. This study focuses on assessing the accessibility of potential floating wind sites compared to existing fixed bottom sites, using Scottish waters as a case study. The findings suggest that accessibility will be a greater challenge for floating wind farm sites, requiring increased access to vessels that can operate in larger wave heights.
Article
Chemistry, Multidisciplinary
Andre Toschka, Henriette Moellmann, Dominik Hoppe, Georg Poehle, Lutz van Meenen, Maximilian Seidl, Nadia Karnatz, Majeed Rana
Summary: Molybdenum is a promising 3D-printable biodegradable material for medical applications, which has been shown to have high biocompatibility and stability. In a study using Wistar rats, molybdenum implants were compared to titanium implants, and no significant differences in inflammatory reaction or weight development were observed. However, molybdenum implants showed less degradation than in vitro models, possibly due to capsule formation.
APPLIED SCIENCES-BASEL
(2023)
Article
Environmental Studies
Nuri Cihat Onat
Summary: The study proposes an integrated sustainability assessment framework combining multiple methods to evaluate different types of vehicles. The case study in Qatar demonstrates a preference for battery electric vehicles charged through solar energy. This scalable framework could aid in developing effective national policies for sustainable transportation.
TRANSPORTATION RESEARCH PART D-TRANSPORT AND ENVIRONMENT
(2022)
