Revati Kadolkar , Sai Kiran Mani , Tithi Prajapati , Preety Ahuja , Ali Raza , Mary McWilliams , Claire Welty , Michael Tolosa , Venkatesh Srinivasan , Sanjeev Kumar Ujjain , Govind Rao
{"title":"Sustainable wood microfluidics for versatile electrochemical studies with proof-of-concept application towards environmental nitrate sensing","authors":"Revati Kadolkar , Sai Kiran Mani , Tithi Prajapati , Preety Ahuja , Ali Raza , Mary McWilliams , Claire Welty , Michael Tolosa , Venkatesh Srinivasan , Sanjeev Kumar Ujjain , Govind Rao","doi":"10.1016/j.cplett.2025.142278","DOIUrl":"10.1016/j.cplett.2025.142278","url":null,"abstract":"<div><div>The adoption of single-use plastics for fabricating lab-on-chip devices used in sensors, chemical and biomedical processes is escalating into a major environmental issue. To address the global need for developing long-term sustainable solutions, we present wood microfluidics as an alternative for electrochemical sensing. The lab-on-wood-chip (LOWC) device developed in this study demonstrated (i) versatility in electrochemical applications (electropolymerization and corrosion analysis), (ii) stability under highly acidic (pH 0.5), basic (pH 14.0) and varied temperature (4°–60 °C) conditions (iii) long-term consistency in performance (>12 months), and (iv) potential for on-field nitrate sensing towards environmental monitoring – in a cost-effective, simple and sustainable manner.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"876 ","pages":"Article 142278"},"PeriodicalIF":2.8,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144580543","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Tiancheng Wang, Xiaolin Su, Longfei Guo, Qilong Cui, Fanhao Jia, Ruixue Li, Yuan Li
{"title":"Efficient detection and capture of gas molecules using a Borophene-based sensor","authors":"Tiancheng Wang, Xiaolin Su, Longfei Guo, Qilong Cui, Fanhao Jia, Ruixue Li, Yuan Li","doi":"10.1016/j.cplett.2025.142257","DOIUrl":"10.1016/j.cplett.2025.142257","url":null,"abstract":"<div><div>We investigated the adsorption behaviors of gas molecules on the borophene. We obtain the most stable adsorption configurations and explain the adsorption mechanism in terms of adsorption energies, charge transfer and band structures. Transport properties reveal that borophene is sensitive to <span><math><msub><mrow><mi>O</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> and <span><math><mi>CO</mi></math></span> molecules with sensitivities being 0.20 and 0.25 respectively. We propose a strain modulation to optimize the sensor performance. Applying a 2% tensile strain increases sensitivity to <span><math><msub><mrow><mi>O</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> from 0.20 to 0.24. The long recovery time indicates that it is difficult for <span><math><msub><mrow><mi>O</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> and <span><math><mi>CO</mi></math></span> molecules to regain a free state once captured by the borophene-based sensor.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"877 ","pages":"Article 142257"},"PeriodicalIF":2.8,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144580820","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Raul Guajardo-Maturana , Peter L. Rodríguez-Kessler , Alvaro Muñoz-Castro
{"title":"Evaluation of halide encapsulation in a cuboctahedron Cu12 cage. Structural and interaction energy in a highly coordinated cavity in the [{TpMo(μ3-S)4Cu3}4(μ12-X)]− (X = Cl−, Br−, I−) species","authors":"Raul Guajardo-Maturana , Peter L. Rodríguez-Kessler , Alvaro Muñoz-Castro","doi":"10.1016/j.cplett.2025.142254","DOIUrl":"10.1016/j.cplett.2025.142254","url":null,"abstract":"<div><div>Anion encapsulation is an attractive research field in supramolecular chemistry, given the crucial role of anion recognition in several issues. Here, we evaluate the nature of the anion encapsulation provided by the highly coordinating Cu<sub>12</sub>-cuboctahedron cavity characterized in the [{TpMo(μ<sub>3</sub>-S)<sub>4</sub>Cu<sub>3</sub>}<sub>4</sub>(μ<sub>12</sub>-I)]<sup>−</sup> (<strong>1</strong>I) cluster. From calculations, the series of Cl-, Br-, and I- encapsulating species were evaluated, highlighting the flexibility of the metallic cage to maximize the interaction with a main electrostatic interaction character complemented with a sizable charge transfer. Thus, using inorganic cages featuring multiple binding sites offers a versatile template for further artificial receptors for anions and other species.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"877 ","pages":"Article 142254"},"PeriodicalIF":2.8,"publicationDate":"2025-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144596405","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Yuvaraja Dibdalli , Desmond MacLeod-Carey , Gabriel Abarca , Cesar Morales-Verdejo , Peter L. Rodríguez-Kessler , Alvaro Muñoz-Castro
{"title":"On the role of small copper clusters in catalyzing ammonium perchlorate decomposition: Insights from density functional theory","authors":"Yuvaraja Dibdalli , Desmond MacLeod-Carey , Gabriel Abarca , Cesar Morales-Verdejo , Peter L. Rodríguez-Kessler , Alvaro Muñoz-Castro","doi":"10.1016/j.cplett.2025.142266","DOIUrl":"10.1016/j.cplett.2025.142266","url":null,"abstract":"<div><div>Ammonium perchlorate (AP) is a relevant solid propellant oxidizer involving consecutive decomposition of HClO<sub>4</sub> as a key process to improve performance in rocket propulsion. In this work, we evaluate the small regime copper clusters, ranging from Cu<sub>3</sub> to Cu<sub>8</sub>, as a low-cost metal source favoring the high-energy release. Our results show the variation in the energy profiles suggesting a Cu<sub>3</sub>/Cu<sub>7</sub> mixture as a plausible alternative for enhancing the decomposition process, particularly for the low-temperature decomposition regime of AP. Hence, smaller copper clusters are noted as efficient decomposition catalysts that influence the activation energy mediating the AP decomposition steps.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"877 ","pages":"Article 142266"},"PeriodicalIF":2.8,"publicationDate":"2025-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144580821","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Yoshinori Ato , Yutaka Tachikawa , Ryuhei Yoshida , Erik Lötstedt , Kaoru Yamanouchi
{"title":"Quantum computing of Hückel molecular orbitals of linear polyenes","authors":"Yoshinori Ato , Yutaka Tachikawa , Ryuhei Yoshida , Erik Lötstedt , Kaoru Yamanouchi","doi":"10.1016/j.cplett.2025.142276","DOIUrl":"10.1016/j.cplett.2025.142276","url":null,"abstract":"<div><div>Using a superconducting-qubit-type quantum computer, <em>ibm_kawasaki</em>, we calculate the energies of molecular orbitals of linear polyenes, C<sub><em>n</em></sub>H<sub><em>n</em>+2</sub> (<em>n</em> = 2–20) by the Hückel molecular orbital (MO) method. After error mitigation by post-selection and elimination of spurious qubit-states, we find that the MO energies can be evaluated with reasonably high accuracy as long as <em>n</em> ≤ 6. A simple error model is introduced to explain the behavior of the error in the MO energies as a function of <em>n</em>.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"877 ","pages":"Article 142276"},"PeriodicalIF":2.8,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144696380","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Lois Morandeira , Angeles Sanromán , José N. Canongia Lopes , Adilson Alves de Freitas , Karina Shimizu
{"title":"Unravelling speciation in amino acid-based ionic liquids: The existence of anions with zwitterionic moieties","authors":"Lois Morandeira , Angeles Sanromán , José N. Canongia Lopes , Adilson Alves de Freitas , Karina Shimizu","doi":"10.1016/j.cplett.2025.142274","DOIUrl":"10.1016/j.cplett.2025.142274","url":null,"abstract":"<div><div>Biocompatible ionic liquids based on aspartic and glutamic acid anions are usually considered with monovalent (<em>n(−1)</em>) forms. pH measurements, however, imply a zwitterionic (<em>z(−1)</em>) anion in aqueous solution. Thus, we wondered whether this highly polar structure persist in other solvation environments, including the neat ionic solvent. While (i) <em>ab initio</em> calculations and FTIR spectrum suggest the predominance of <em>z(−1)</em> forms in ionic liquids, (ii) Molecular Dynamics simulations of these systems demonstrates clear differences in inter-ionic interplays and show that the outlier properties of these solvents are better explained under the <em>z(−1)</em> assumption, shifting the paradigm for these ionic liquids.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"876 ","pages":"Article 142274"},"PeriodicalIF":2.8,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144580544","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Two photon fluorescent detection mechanism of the nitric oxide within lysosomes: Theoretical investigation","authors":"Bin Han , Yongjin Peng , Yuling Liu","doi":"10.1016/j.cplett.2025.142275","DOIUrl":"10.1016/j.cplett.2025.142275","url":null,"abstract":"<div><div>Detecting the NO concentration in lysosomes is a highly challenging task. This study conducted a detailed theoretical investigation into the NO detection mechanism of one highly efficient two photon fluorescent probe Lyso-NINO. Through quantum chemical calculation methods, the geometric and electronic structures of the probe were theoretically analyzed to elucidate the changes in the electronic structure of the probe molecule before and after reacting with NO. All the theoretical results would provide the insights for deep understanding the design and development of the efficient fluorescent probe to detect the NO concentration in biological system.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"876 ","pages":"Article 142275"},"PeriodicalIF":2.8,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144571208","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Fabrication of fatty acid based superhydrophobic metallic surface functionalized with Al2O3 nanoparticles for moist air condensation","authors":"Smile Kataria , Basant Singh Sikarwar , Ranjit Kumar , Sumant Upadhyay , Dineshsingh G Thakur","doi":"10.1016/j.cplett.2025.142272","DOIUrl":"10.1016/j.cplett.2025.142272","url":null,"abstract":"<div><div>We present a cost-effective and durable coating using fatty acids, such as lauric and stearic acid, with and without functionalization using Al<sub>2</sub>O<sub>3</sub> nanoparticles to enhance the hydrophobicity of aluminum (Al) substrates. We varied and optimized the weight percentage of the chemical composition in fabricating the durable coatings to increase the efficacy of the moist air condensation. The optimized coated surfaces were characterized using atomic force microscopy (AFM) for their order of roughness, scanning electron microscopy (SEM) for their morphology, and Fourier-transform infrared spectroscopy (FT-IR) for their chemical composition. The wetting behavior of the surfaces was evaluated via water contact angle measurements, and their performance for moist air condensation was analyzed. Our results demonstrated that the functionalization of Al<sub>2</sub>O<sub>3</sub> nanoparticles in fatty acid reduces the surface roughness, minimizing the contact angle's hysteresis. We found a significant enhancement in the water condensation rates with minimum hysteresis with an increase of ∼105 % for lauric acid–Al₂O₃ and ∼ 48 % for stearic acid–Al₂O₃ coated Al surfaces, respectively. Additionally, fatty acid based superhydrophobic metallic surfaces functionalized with Al<sub>2</sub>O<sub>3</sub> nanoparticles have excellent durability for 150 days in a moist air environment.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"876 ","pages":"Article 142272"},"PeriodicalIF":2.8,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144580538","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Triplet photoprotection of the major light-harvesting complex LHCII by zeaxanthin free in lipid membrane","authors":"Yi-Qian Li , Rong-Yao Gao , Qi Qin , Rui Zhang , Nami Yamano , Feng-Qin Dong , Hao-Yi Wang , Jian-Ping Zhang","doi":"10.1016/j.cplett.2025.142273","DOIUrl":"10.1016/j.cplett.2025.142273","url":null,"abstract":"<div><div>Carotenoid (Car) in the major light-harvesting complex (LHCII) plays an essential photoprotective role by quenching chlorophyll triplet excitation (<sup>3</sup>Chl*). However, it is unclear whether the Car free in photosynthetic lipid membranes does so. Herein, we reconstituted free zeaxanthin (Zea) and individual LHCII complex in membrane lipid nanodiscs and observed the <sup>3</sup>Chl* excitation transfer from LHCII to the extrinsic Zea. Despite the intimate Zea-LHCII contact as proven by the triplet excitation transfer (TET), the Zea association did not induce the quenching of Chl singlet excitation (<sup>1</sup>Chl*) of LHCII. The results validate the TET-based photoprotective function of Zea in lipid phase.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"876 ","pages":"Article 142273"},"PeriodicalIF":2.8,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144580537","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Oxygen-deficient vanadium oxides as the cathode for high-performance aqueous zinc-ion batteries","authors":"Wentao Qian , Zhi Chen , Yongguo Zhu , Huiyong Yang , Qi Sun , Hui Zhou , Zihang Zhou , Juntong Huang","doi":"10.1016/j.cplett.2025.142271","DOIUrl":"10.1016/j.cplett.2025.142271","url":null,"abstract":"<div><div>Vanadium oxides have become highly promising cathode materials for aqueous zinc-ion batteries (AZIBs) owing to their remarkable theoretical capacities. Nevertheless, the practical application in AZIBs is hindered by poor electronic conductivity and rapid capacity decay. In this study, to overcome these shortcomings of vanadium oxides, vanadium oxides enriched with oxygen vacancies are prepared. The as-prepared electrode impressive electrochemical performance, achieving a high capacity of 410.34 mAh g<sup>−1</sup> at 0.1 A g<sup>−1</sup> and maintaining 186 mAh g<sup>−1</sup> after 8000 cycles at 10 A g<sup>−1</sup>. These results highlight the excellent cycling stability and rate capability of the electrode.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"877 ","pages":"Article 142271"},"PeriodicalIF":2.8,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144535504","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}