Article
Chemistry, Physical
Frederik Bader, Sebastian Riedel, Helmut Beckers, Carsten Mueller, Jean Christophe Tremblay, Beate Paulus
Summary: This paper explores the interaction between rare gas matrices and trifluoride guest anions through theoretical modeling, shedding light on the origin of observed matrix effects. The study reveals the structural variability in hosting trifluoride in neon and argon matrices, highlighting the importance of theoretical modeling to complement experimental observations.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Jack T. Buntine, Mariah Cotter, Ugo Jacovella, Chang Liu, Patrick Watkins, Eduardo Carrascosa, James N. Bull, Luke Weston, Giel Muller, Michael S. Scholz, Evan J. Bieske
Summary: Electronic spectra of C-2n(+) (n = 6-14) clusters reveal predominance of monocyclic structures and increasing prevalence of bicyclic structures with higher carbon atom numbers. Variations in band widths across clusters suggest differences in non-radiative decay rates, with some clusters exhibiting rapid decay while others show slower deactivation.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Kanagaraj Naveen, Hoon Ji, Tea Soon Kim, Dongwoo Kim, Deug-Hee Cho
Summary: This study introduces a new single-step preparation method for synthesizing C-3-symmetric zinc complexes as efficient bifunctional catalysts for coupling CO2 with epoxides. The catalyst displayed high catalytic activity, selectivity, and recyclability, making it a promising option for green transformations.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Article
Chemistry, Physical
Thibaud Aumond, Annaig Le Person, Isabelle Batonneau-Gener, Herve Vezin, Alexander Sachse, Alain Moissette
Summary: The solid-state synthesis of zeolite-templated carbons (ZTCs) using anthracene as the carbon precursor in FAU-structured zeolite is reported. The anthracene molecule's evolution and condensation into larger polyaromatic species inside the zeolite micropore system is studied using DRUV and Raman spectroscopy. The formation of the anthracene radical cation and its cyclic radical formation and recombination behavior are found to be crucial for the formation of the carbon skeleton in the ZTCs. Textural and chemical characterization of the hybrid and ZTC after zeolite removal confirms the preservation of the template zeolite's morphological and textural properties. The impact of thermal treatment on the ZTC properties is also investigated, leading to the achievement of ZTCs with emerging structural order.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Environmental Sciences
Zunxin Wang, Yang Li, Mingsong Liu, Ying Yang, Rui Wang, Siyuan Chen, Zongmei Liu, Feiyu Yan, Xinhong Chen, Junguo Bi, Zhiyao Dong, Feibing Wang
Summary: This study investigated the effects of nitrogen (N), zinc (Zn), and 24-epibrassionlide (EBL) alone and in combination on the growth and physiological characteristics of Cd and Zn in rice plants under Cd stress. The results showed that N and its combination with Zn or EBL promoted rice growth and yield, and the N + EBL treatment had the highest yield increase. In addition, the application of N, Zn, EBL, and their combined treatments reduced the Cd uptake in different parts of the rice plant and increased Cd distribution in cell walls, leading to decreased Cd concentration in grains.
Article
Chemistry, Physical
Jan Thogersen, Tobias Weidner, Frank Jensen
Summary: The study revealed that following photo-excitation, aqueous oxalate molecules return to the ground state on two very different time scales. Some molecules return within 1.1 ps, while others take 0.28 ns. The remaining molecules may stay excited for hundreds of picoseconds through dissociation or electron detachment.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Astronomy & Astrophysics
Rebecca A. Carmack, Patrick D. Tribbett, Mark J. Loeffler
Summary: This study finds that the internal pores of ASW can be accessed from the surface, regardless of the thickness of the ice mantle. The amount of gas needed to fill the pores increases linearly with the ASW column density, suggesting that the interconnectivity to the surface remains even in thicker ice formations. This has important implications for the chemical evolution of ASW-rich surfaces in the outer solar system.
ASTROPHYSICAL JOURNAL
(2023)
Review
Nutrition & Dietetics
Theoharris Frangos, Wolfgang Maret
Summary: Zinc and cadmium play crucial roles in osteoarthritis and rheumatoid arthritis, affecting the immune system, inflammation, and metabolism. The mutations in proteins involved in zinc homeostasis and cadmium exposure through inhalation may contribute to joint destruction.
Article
Engineering, Environmental
Muhammad Nafees, Adiba Khan Sehrish, Sarah Owdah Alomrani, Linlin Qiu, Aasim Saeed, Shoaib Ahmad, Shafaqat Ali, Hongyan Guo
Summary: The accumulation of cadmium and antibiotics in edible plants and fertile soil is a worldwide problem. This study investigated the potential of zinc oxide nanoparticles to alleviate the toxicity of both cadmium and antibiotics and promote spinach growth.
JOURNAL OF HAZARDOUS MATERIALS
(2024)
Article
Chemistry, Inorganic & Nuclear
Wan-Wan Yao, Bin-Bin Ma, Lei Xu, Dong-Sheng Shao, Yin Qian, Wen-Long Liu, Xiao-Ming Ren
Summary: Solid solutions provide an opportunity to modulate the structural and physical properties of materials and enhance our understanding of physical phenomena. In this study, two salts and their solid solutions were prepared and characterized. Magnetic phase transitions were observed in the salts, with the solid solutions showing regular antiferromagnetism or uniform ferromagnetic chain behavior depending on the fluorine content. It was found that the solid solutions exhibited higher transition temperatures compared to the parent salts and the magnetic coupling behavior in the high temperature phase showed anomalous changes with fluorine content.
INORGANIC CHEMISTRY FRONTIERS
(2023)
Article
Chemistry, Multidisciplinary
Hanan Sa'adeh, Awad E. A. Mohamed, Robert Richter, Marcello Coreno, Feng Wang, Kevin C. Prince
Summary: The electronic structure of ammonia-borane has been investigated using various spectroscopic techniques, and the results are consistent with previous calculations and experiments.
Article
Environmental Sciences
Mateusz Okrutniak, Irena M. Grzes
Summary: The study revealed significant differences in the accumulation of zinc and cadmium in worker ants from different colonies at the same site, with up to three-fold and six-fold differences detected. The results indicate a high level of colony-specific metal accumulation capacity in L. niger in the study area. These findings may suggest potential for incorporating between-colony variation in metal accumulation into bioindication protocols for more accurate assessments of environmental contamination.
ENVIRONMENTAL POLLUTION
(2021)
Article
Physics, Applied
Nicola Melchioni, Giacomo Trupiano, Giorgio Tofani, Riccardo Bertini, Andrea Mezzetta, Federica Bianco, Lorenzo Guazzelli, Fabio Beltram, Christian Silvio Pomelli, Stefano Roddaro, Alessandro Tredicucci, Federico Paolucci
Summary: Controlling charge density in low-dimensional materials using an electrostatic potential is a powerful tool to explore and manipulate their electronic and optical properties. Ionic liquid (IL) gating, which only requires a metallic electrode in contact with IL, provides an alternative method with excellent gating properties. However, many ILs are not suitable for optical experiments in the mid-IR region due to low optical transparency and degradation. In this study, we present two electrolytes based on bromide ILs dissolved in PMMA, which can achieve high charge densities and exhibit optical transparency, making them promising candidates for electronic and mid-IR optoelectronic devices.
APPLIED PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Gaurav Vishwakarma, Bijesh K. Malla, K. S. S. V. Prasad Reddy, Jyotirmoy Ghosh, Soham Chowdhury, Sharma S. R. K. C. Yamijala, Sandeep K. Reddy, Rajnish Kumar, Thalappil Pradeep
Summary: Restricted migration limits chemical transformations within interstellar and cometary ices. We found that CO2 can migrate from clathrate hydrate cages to amorphous solid water in the presence of tetrahydrofuran under ultrahigh vacuum and cryogenic conditions. This migration may create a more conducive environment for chemical transformations in interstellar environments.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Gaurav Vishwakarma, Bijesh K. Malla, K. S. S. V. Prasad Reddy, Jyotirmoy Ghosh, Soham Chowdhury, Sharma S. R. K. C. Yamijala, Sandeep K. Reddy, Rajnish Kumar, Thalappil Pradeep
Summary: Restricted migration of CO2 from clathrate hydrate cages to amorphous solid water matrix was observed in the presence of tetrahydrofuran (THF) under ultrahigh vacuum and cryogenic conditions. This cage-matrix exchange may create a more conducive environment for chemical transformations in interstellar environments.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
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)