Article
Chemistry, Multidisciplinary
Malte Sellin, Christian Friedmann, Maximilian Maylaender, Sabine Richert, Ingo Krossing
Summary: This study successfully synthesized clustered transition metal carbonyl cations through different reaction methods, revealing their behavior and structural characteristics under specific conditions.
Review
Chemistry, Inorganic & Nuclear
Vijesh Tomar, Parveen Kumar, Meena Nemiwal, Raj K. Joshi
Summary: Synthetic chemistry is a useful approach for preparing important molecules, and researchers have been developing new strategies for economic and large-scale production. Metal carbonyls have shown excellent results in organic transformations and synthesis of biologically active compounds.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Thomas M. Miller, Tucker W. R. Lewis, Shaun G. Ard, Albert A. Viggiano, Nicholas S. Shuman
Summary: The rate constant for electron attachment to Mo(CO)(6) was determined to be k(a) = 2.4 +/- 0.6 x 10(-7) cm(3) s(-1) at 297 K using a flowing-afterglow Langmuir-probe experiment. The only anion product formed is Mo(CO)(5)(-). A slight decrease in k(a) was observed up to 450 K, and decomposition occurred at higher temperatures. The charge transfer reaction of Ar+ with Mo(CO)(6) is exothermic with an energy of 7.59 +/- 0.03 eV, which seems sufficient to remove the first 5 ligands from Mo(CO)(6)(+).
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Yutong Gong, Hongchen Li, Can Li, Xueqing Yang, Junjie Wang, Hideo Hosono
Summary: Electrides have significant advantages as catalysts or supports in NH3 synthesis. This article uncovers the catalytic mechanism of a LaRuSi electride using experiments and calculations, revealing that it disrupts scaling relations via two mechanisms and achieves high catalytic performance through the characteristics of anionic electrons.
CHEMISTRY OF MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Dongzhu Lu, Quantong Jiang, Yishan Jiang, Jiawei Li, Qichao Zhang, Yanliang Huang, Baorong Hou
Summary: Metal oxides can be doped with metal ions to adjust their properties, but the migration of metal ions in metal oxides still needs further investigation. This study experimentally examined the key factors affecting the migration of Zn ions in metal oxide powders. The results showed that chemical reactions and phase transitions in metal oxides can hinder the migration of Zn ions. Stable metal oxides facilitate the passage of Zn ions compared to unstable ones, and the transition from an unstable medium to a stable medium enables the transport of Zn ions. These findings have implications for selecting suitable metal oxides in industries such as battery design and gas sensor development.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Acoustics
Keith Davey, Hamed Sadeghi, Christian Adams, Rooholamin Darvizeh
Summary: This article introduces the recently developed finite similitude theory and scaling experiment method for vibrational analysis. The study shows that scaled models can accurately represent titanium prototypes and can be used in experiments with different materials.
JOURNAL OF SOUND AND VIBRATION
(2022)
Article
Acoustics
Keith Davey, Hamed Sadeghi, Christian Adams, Rooholamin Darvizeh
Summary: This article introduces a calculus theory based on the concept of space scaling, providing scaled experiment rules for predicting the behavior of full-scale systems, focusing on anisotropic scaling of thin-walled vibrating structures.
JOURNAL OF SOUND AND VIBRATION
(2022)
Article
Chemistry, Physical
Yangyu Zhou, Hao Liu, Xiaoyang Jin, Xiaopeng Xing, Xuefeng Wang, Guanjun Wang, Mingfei Zhou
Summary: A series of coinage metal complexes were generated in the gas phase using a laser-ablation supersonic expansion ion source, and their properties were studied using mass-selected infrared photodissociation spectroscopy and quantum chemical calculations. The results suggest that the bonding of the complexes is mainly attributed to the interactions between the metal cations and ligands, with significant contributions from the synergetic effects of CO and CCO2- ligands on the metal-ligand bonds.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Yangyu Zhou, Hao Liu, Xiaoyang Jin, Xiaopeng Xing, Xuefeng Wang, Guanjun Wang, Mingfei Zhou
Summary: A series of coinage metal complexes were generated in the gas phase using a laser-ablation device, with findings showing the differences and properties of bonding and interactions between metals and ligands among different metals.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Chuang Han, Guanqun Han, Shukai Yao, Lan Yuan, Xingwu Liu, Zhi Cao, Arun Mannodi-Kanakkithodi, Yujie Sun
Summary: This study introduces a noble metal-free and ultrathin ZnIn2S4 photocatalyst for deuteration reactions using heavy water as the sole deuterium source. By synthesizing defective two-dimensional ZIS nanosheets with surfactant assistance, the performance is significantly enhanced.
Review
Chemistry, Medicinal
Jian Cheng, Jinming Hu
Summary: Carbon monoxide (CO) is known as both an endogenous signaling molecule and an air pollutant, playing critical roles in various physiological and pathological processes. CO-releasing molecules (CORMs) have been developed as therapeutic agents for diseases such as cancer and rheumatoid arthritis, delivering CO safely and locally to target tissues. The antibacterial activity of CORMs differs from CO gas, and further research is needed on the mechanisms and potential development of new antibacterial agents with low risk of drug resistance.
Article
Chemistry, Multidisciplinary
A. Dominic Fortes, Stewart F. Parker
Summary: This study re-investigated the structure and vibrational spectroscopy of iron pentacarbonyl in the solid state. It was found that a displacive ferroelastic phase transition occurs at 105K, and the possible cause of this transition was proposed. Neutron vibrational spectroscopy allowed the observation of previously unobserved fundamentals.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Physics, Multidisciplinary
David Head
Summary: A family of marginally rigid spring networks with fractal structure was created and their viscoelastic spectra were calculated. Two scaling regimes were observed at different frequencies, consistent with theoretical predictions. The findings were shown to be relevant in real-world applications.
PHYSICAL REVIEW LETTERS
(2022)
Article
Chemistry, Physical
Juha Tiihonen, Raymond C. Clay, Jaron T. Krogel
Summary: The study evaluates the accuracy and computational cost of Quantum Monte Carlo (QMC) forces, finding that the force uncertainty grows more rapidly as the effective pseudopotential valence charge Z(eff) increases, with a best case cost scaling relationship of approximately Z(eff)^(6.5(3)) for diffusion Monte Carlo. Additionally, the accessible system size decreases with decreasing Z(eff), regardless of model assumptions or the use of variance-reduction techniques.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Kaikai Niu, Xiaodi Shi, Ling Ding, Yuxiu Liu, Hongjian Song, Qingmin Wang
Summary: A practical chlorine radical-mediated aerobic oxidation method for converting alkylarenes to carbonyls was developed in this study. This strategy utilized HCl as a hydrogen atom transfer reagent and air as a sustainable oxidant, showing excellent functional group tolerance and a broad substrate scope without the need for external metal and oxidants. The mechanistic hypothesis was supported by radical trapping, O-18 labeling, and control experiments.
Article
Pediatrics
Jeffery O. Boateng, Elisha M. Wachman, Jacquelyn Turcinovic, Jean Devera, Mayuri Jain, Sigride Jean-Sicard, Elizabeth Woodard, Alice Cruikshank, Bharati Sinha, Ruby Bartolome, Elizabeth D. Barnett, Margaret G. Parker, Christina Yarrington, John H. Connor, Elizabeth Taglauer, Vishakha Sabharwal
Summary: In a study of 42 infants born to SARS-CoV-2 infected mothers, no presence of the virus was detected in any infant urine or fecal samples, providing further evidence for low rates of perinatal transmission.
PEDIATRIC RESEARCH
(2022)
Article
Public, Environmental & Occupational Health
Taylor L. Fuss, Jean L. Devera, Natalie Pierre-Joseph, Rebecca B. Perkins
Summary: The study found that pregnant women had positive attitudes towards routine vaccinations, but were less favorable towards influenza vaccines compared to other vaccines. Pregnant women received vaccine information from multiple sources, but trusted their healthcare providers the most. The most important messages to encourage maternal vaccination were about protecting the baby after birth and the safety of maternal vaccination for both mother and baby.
WOMENS HEALTH ISSUES
(2022)
Article
Chemistry, Physical
Jason E. Colley, Nathan J. Dynak, John R. C. Blais, Michael A. Duncan
Summary: Tunable laser photodissociation spectroscopy and photofragment imaging experiments were used to study the Fe+(acetylene) ion-molecule complex. Dissociation was observed above a threshold at 679 nm, and the complex was found to have a quartet ground state. The dissociation energy on the quartet potential energy surface was determined to be 36.8 +/- 0.2 kcal/mol. Photofragment imaging experiments provided an upper limit of D-0 <= 34.6 +/- 3.2 kcal/mol for the dissociation energy. These values agree with previous measurements but are lower than computational predictions.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Immunology
Elisha M. Wachman, Jennifer Snyder-Cappione, Jean Devera, Jeffery Boateng, Yashoda Dhole, Katherine Clarke, Rachel R. Yuen, Samantha E. Parker, Jessica Hunnewell, Renee Ferraro, Sigride Jean-Sicard, Elizabeth Woodard, Alice Cruikshank, Bharati Sinha, Ruby Bartolome, Elizabeth D. Barnett, Christina Yarrington, Elizabeth S. Taglauer, Vishakha Sabharwal
Summary: This study aimed to investigate the impact of SARS-CoV-2 infection at different time points during pregnancy on antibody levels after delivery. The results showed that early gestation infections were associated with higher levels of breast milk IgA antibodies and higher levels of infant plasma IgG antibodies at 6 weeks, while late gestation infections were associated with increased levels of infant plasma IgG antibodies at 6 weeks.
PEDIATRIC INFECTIOUS DISEASE JOURNAL
(2023)
Article
Chemistry, Physical
Mikiyas K. Assefa, Megan E. Fieser
Summary: Tandem hydrodechlorination/Friedel-Crafts alkylation of PVC using silylium ion catalysts allows for the preparation of new styrenic copolymers of polyethylene. The conversion of PVC is rapid and complete within minutes, demonstrating a facile method for PVC functionalization at low catalyst loadings.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Physical
Jason E. Colley, Nathan J. Dynak, John R. C. Blais, Michael A. Duncan
Summary: Tunable laser photodissociation spectroscopy measurements and photofragment imaging experiments were conducted to study the dissociation energy of the Fe+(benzene) ion-molecule complex. Additional spectroscopy measurements determined the dissociation energy of Fe+(benzene)2. The dissociation energies of Fe+(benzene) determined from different methods were in agreement with each other, but lower than values obtained from computational chemistry.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Jason E. Colley, Dylan S. Orr, Michael A. Duncan
Summary: Gas-phase ion-molecule complexes of silver cation with benzene or toluene are generated and photodissociated via laser vaporization. The photodissociation process produces the organic cation as the only fragment via a metal-to-ligand charge transfer process. The electronic spectra of the charge-transfer process and other transitions are examined using tunable UV-visible lasers.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Medicine, General & Internal
Margaux Zimmerman, Lesly P. Zapata, Karla Bachiller, Jean L. Devera, Taylor A. Hall, Sharon M. Casey, Natalie Pierre-Joseph, Rebecca B. Perkins
Summary: This study aimed to investigate the attitudes of English and Spanish-speaking pregnant individuals in a safety net setting towards tetanus-diphtheria-acellular pertussis (Tdap), influenza, and COVID vaccines. Most participants expressed positive attitudes towards routine prenatal vaccinations and COVID-19 vaccines, considering them beneficial for health and socially acceptable. Vaccine-specific concerns varied, but participants generally trusted their healthcare providers and felt comfortable receiving booster doses of vaccines they had previously received.
JOURNAL OF THE NATIONAL MEDICAL ASSOCIATION
(2023)
Article
Fisheries
Drew R. Ekman, Marina G. Evich, Jonathan D. Mosley, Jon A. Doering, Kellie A. Fay, Gerald T. Ankley, Timothy W. Collette
Summary: There is a need for more comprehensive approaches to fisheries assessments and reducing the health impacts of sample collections. Metabolomic tools provide high-throughput, untargeted biochemical information without the need for a sequenced genome, making them ideal for monitoring fish species, especially those under protected status.
JOURNAL OF FISH BIOLOGY
(2023)
Review
Obstetrics & Gynecology
Jean L. Devera, Yunisse Gonzalez, Vishakha Sabharwal
Summary: The Coronavirus pandemic has had a significant impact on millions of individuals worldwide, particularly pregnant women and infants, who are more vulnerable to severe complications. COVID-19 vaccination has been recommended for pregnant individuals and infants over 6 months old to prevent disease transmission and reduce severity. The review of the literature confirms the safety and effectiveness of vaccination during pregnancy, as well as the benefits of passive antibody transfer through maternal vaccination.
JOURNAL OF PERINATOLOGY
(2023)
Article
Chemistry, Physical
Anna G. Batchelor, Joshua H. Marks, Timothy B. Ward, Michael A. Duncan
Summary: Platinum cation complexes with multiple acetylene molecules were studied using mass spectrometry and infrared laser spectroscopy. Platinum forms cation-π complexes with up to three acetylene molecules, resulting in an asymmetric structure for the three-ligand complex. The formation of reacted structures, such as benzene, is energetically favorable but inhibited by large activation barriers under the experimental conditions.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Nancy G. Bush, Mikiyas K. Assefa, Selin Bac, Shaama Mallikarjun Sharada, Megan E. Fieser
Summary: In the presence of (xantphos)RhCl catalyst, reaction of poly(vinyl chloride) (PVC) with triethyl silane in THF leads to partial reduction of PVC via hydrodechlorination. Increasing catalyst loading or using N,N-dimethylacetamide (DMA) as a solvent decreases the selectivity for hydrodechlorination. Reaction of PVC with sodium formate in THF affords excellent selectivity for hydrodechlorination along with complete PVC dechlorination, while higher catalyst loadings are required. In contrast, reaction of PVC with NaH in DMA exhibits good selectivity for dehydrochlorination and higher reaction rates.
MATERIALS HORIZONS
(2023)
Article
Chemistry, Physical
Jason E. Colley, Nathan J. Dynak, John R. C. Blais, Michael A. Duncan
Summary: Tunable laser photodissociation spectroscopy and photofragment imaging experiments were used to study the Fe+(acetylene) ion-molecule complex. Dissociation occurred above a threshold at 679 nm, with continuous dissociation throughout the visible wavelength region. The complex was found to have a quartet ground state according to time-dependent density functional theory (TD-DFT) predictions. Dissociation energies determined from spectroscopy and photofragment imaging experiments agreed with values obtained from collision-induced dissociation.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Environmental Sciences
Marina G. Evich, Jonathan D. Mosley, Ioanna Ntai, Jenna E. Cavallin, Daniel L. Villeneuve, Gerald T. Ankley, Timothy W. Collette, Drew R. Ekman
Summary: The complexity of contaminant mixtures in surface waters presents challenges to assessing risks to human health and the environment. Novel strategies are needed to identify non-targeted contaminants and prioritize detected compounds based on their biological relevance.
Article
Chemistry, Multidisciplinary
Zachary A. Wood, Mikiyas K. Assefa, Megan E. Fieser
Summary: The use of simple yttrium chloride salts in combination with a bis(triphenylphosphoranylidene)ammonium chloride cocatalyst enables efficient and controlled polymerization of epoxides and cyclic anhydrides, with excellent molecular weight control. Further research is warranted to explore the industrial viability of this catalytic system.
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)
