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On the conformational shaping of a visible light-driven molecular motor based on barbituric acid in solvents of increasing polarity Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-13 Costantino Zazza, Stefano Borocci, Nico Sanna, Felice Grandinetti
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Structural and optical properties of ZnGa2−x(YbXCrGe)xO4 (X = Ho and Er) up-conversion photoluminescence materials Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-13 Pankaj Kumar, Aditya Sharma, Priyanka Bishnoi, Ankush Vij, Sandeep Kumar, Ashima Juyal, Ranjeet Brajpuria
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Magnetic properties and magnetocaloric effect of Gd3In compound: DFT and Monte Carlo simulations Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-13 Khaoula El Asame, Halima Zaari, Abdessamia Rhazaoui, Abdelilah Benyoussef, Abd Allah El Kenz
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Co8NiS8/Ni3S2 heterostructure anchored on 3D carbon nanofiber networks as a high-efficiency polysulfide catalyst for lithium-sulfur batteries Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-12 Mingyu Wang, Xuetao Shen, Dingtong Dong, Ying Zhang, Ning Gao, Baorui Zhu, Zhanwei Xu
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The known-unknowns of anomalous underscreening in concentrated electrolytes Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-12 Gareth R. Elliott, Kasimir P. Gregory, Hayden Robertson, Vincent S.J. Craig, Grant B. Webber, Erica J. Wanless, Alister J. Page
Electrolytes are central to life and technology but lack complete understanding. Recent experiments with highly concentrated electrolytes have revealed electrostatic decay lengths orders of magnitude larger than those predicted by theory and simulation. This phenomenon, dubbed ‘anomalous underscreening’ and its origin is still lack a comprehensive understanding. Herein we provide a perspective over
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Relationship between crystal structure and optical properties in light blue- and green-emitting crystal polymorphs of butyl group-substituted thiophene/phenylene co-oligomer: Fabrication of crystals and their lasing properties Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-12 H. Mizuno, T. Jinjyo, F. Sasaki
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Structural differences of Cu-Pd clusters with three potential parameters Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-11 Xia Wu, Yue Zhang
The geometric structures of Cu-Pd clusters are studied based on the Gupta potential with parameter sets C, P/N, and M by the combination of adaptive immune optimization algorithm with constructed inner cores (AIOA-IC method) and iterated local search (ILS) method.
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The binding of auranofin at DNA/RNA nucleobases: A DFT assessment Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-11 Iogann Tolbatov, Paolo Umari, Tiziano Marzo, Lorenzo Chiaverini, Diego La Mendola, Alessandro Marrone
The binding of auranofin-derived gold(I) fragment at DNA and RNA nucleobases.
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Constructing coral-like PDA layer on glass fiber to enhance the erosion resistance of epoxy coating Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-11 Zhanyu Qian, Yinghao Wu, Wenjie Zhao
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Computational analysis of AlXSnSe4 (X = Ag and Cu) quaternary compounds: Uncovering first-principles insights into electronic structure, optical, and thermoelectric nature Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-11 Ammar M. Tighezza, Muhammad Salman Khan, Banat Gul, Gulzar Khan, Bashir Ahmad, Hijaz Ahmad
The (a) real component (b) imaginary component (c) Absorption coefficient (d) Energy loss function, for AlXSnSe (X = Ag and Cu) materials.
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Theoretical study on open-shell electronic structures of through-bond/through-space hybrid conjugated ladder graphs Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-08 Wataru Yoshida, Hajime Miyamoto, Jinki Shoda, Hiroshi Matsui, Ryota Sugimori, Ryohei Kishi, Yasutaka Kitagawa
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Quantum mechanical approaches and molecular docking analysis of platinum metal-based anticancer drugs Lobaplatin and Heptaplatin targeting cancer DNA - a comparative analysis Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-08 Madhavi Sahadevan, Mullainathan Sundaram, Karunagaran Subramanian
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Formation of GO supported CoS2@MoS2 heterostructures with efficient electrocatalysis for water splitting Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-08 Junjie Zhao, Zhi Huang, Liwen Zhou, Shaofu Kuang, Zugao Pi, Hua Lin, Ming Nie, Qing Li
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Corrigendum to “Implementation of modified Buongiorno’s model for the investigation of chemically reacting [formula omitted] ternary nanofluid jet flow in the presence of bioactive mixers” Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-08 V. Puneeth, Muhammad Ijaz khan
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N-doped carbon quantum dots obtained from citric acid and L-phenylalanine Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-07 Sergei Kostromin, Anastasia Borodina, Dmitrii Pankin, Alexey Povolotskiy, Sergei Bronnikov
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New exploration of water-soluble lithium polyacrylate/xanthan gum composite binder for Li-rich Mn-based cathode materials Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-06 Taolin Zhao, Zezheng Liu, Qingyuan Gu, Xinlei Zhang, Xiaoyu Jin, Saihu Xie, Shuai Liu
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Role of water in the pressure-induced unfolding of Bovine Pancreatic Trypsin Inhibitor (BPTI) protein: A molecular dynamics study Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-06 Umesh C. Roy, Pradipta Bandyopadhyay
The mechanism of protein denaturation under pressure is still an active area of research. Using extensive molecular dynamics simulations, for a partially unfolded structures of BPTI protein, we have studied the role of water in the unfolding of proteins at pressures of 0.001, 5, and 10 kbar at 298K. Our results show that high enough pressure leads to insertion of water into the protein’s interior,
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Single-walled carbon nanotube synthesis with RuRhPdIrPt high entropy alloy catalysts Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-06 Shu Matsuoka, Kamal Prasad Sharma, Takahiro Saida, Kohei Kusada, Hiroshi Kitagawa, Takahiro Maruyama
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Low loss and high dielectric BaTiO3@Al2O3 Core@Shell novel nanostructures by heteronucleation method Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-06 Sushil Kumar Behera, Maheswar Panda
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Comparative study of inhibition mechanism and performance of kinetic hydrate inhibitors: Varying amide group orientation Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-06 Yujie Yan, Zixuan Dong, Yiwei Feng, Jinxiang Liu
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Influence of the surfactant on structural characterizations and molecular adsorption properties of surfactant-templated NaY zeolite Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-05 Aihu Feng, Jieyan Dai, Xu Gao, Yun Yu
Influence of the surfactant in surfactant-templating process of different hierarchical NaY zeolites is demonstrated.
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Phthalocyanine-based bifunctional soluble hybrid catalyst for rechargeable lithium-oxygen batteries Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-05 Padmakar Kichambare, Stanley Rodrigues, David Firsich, William A. Feld, Kie Hankins, Perla B. Balbuena, Lawrence Scanlon
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Unified model for the studies of band gap of nanosolids with their varying shape and size Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-05 Shristi Mishra, B.K. Pandey, Ratan Lal Jaiswal, Jyoti Gupta, Sachin
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Advancing bromine-ion batteries: A breakthrough in “Water-in-Salt” electrolyte for safe and sustainable energy storage Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-05 Lixiang Wang, Jingwen Li, Mingqiang Li, Xinping Duan, Haochen Weng, Shuailiang Xu
We have designed a bromine-ion battery based on a water-in-salt electrolyte. This bromine-ion battery features multiple coordination metal anodes, exhibiting broad adaptability, and does not generate elemental bromine during the charging and discharging processes.
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XPS study on passivation behavior of naturally formed oxide on AlFeCuCrMg1.5 high-entropy alloy Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-04 Sheetal Kumar Dewangan, Saurav Kumar, Ornov Maulik, Gokul M. Pillai, Vinod Kumar, Byungmin Ahn
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Stationary sources exhaust gases sensors application by MoTeSe monolayer doped with ZrO2(1,2) cluster: A DFT study Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-04 Wei Xie, Yufeng Zhao, Yan Zheng, Yiping Liu, Tianyan Jiang
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Synthesis and electrochemical testing of polyaniline attached manganese dioxide and functionalized multi-walled carbon nanotubes based active composite material Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-04 Vidya V. Kulkarni, Pranoti H. Patil, Tukaram D. Dongale, Ashkan V. Takaloo, Sushilkumar A. Jadhav
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Corrosion behavior and incorporation mechanism of Y2O3-TiO2 composite coatings fabricated on TC4 titanium alloy by plasma electrolytic oxidation Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-02 Hui Li, Ziyao Wang
A preparation method for a titanium based implant coating with good corrosion resistance.
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Changing absorption intensity ratios for methylene violet Bernthsen in normal alcohols and at different temperatures Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-01 Sara Villamizar-Mendoza, Jessica Reel, Ashleigh Kimberlin, James Taylor, Melanie Howe, Gerard Rowe, Monty Fetterolf
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Exploring the electronic structure, optical and magnetic nature in Sr2UXO6 (X = Fe, & Ni) double perovskites: First-principles study Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-03-01 Ahmad Ali, Banat Gul, Muhammad Salman Khan, Gulzar Khan, Sikander Azam, Ahmad A. Ifseisi, Guenez Wafa, Faheem Abbas
Spin-Polarized optical parameters for SrUFeO double perovskite.
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Instability of ferrofluid interfacial surface in simultaneously acting magnetic and electric fields Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-29 Arthur R. Zakinyan, Ali M. Ahmed
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Poly-dodecahedrane: A new allotrope of carbon Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-29 Siavash Hasanvandi, Elham Neisi, José M. De Sousa
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Photocatalytic persulfate activation by highly dispersed nano-TiO2 supported by silica for efficient carbamazepine degradation Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-27 Rui Li, Zewei Wu, Yiyun Yang, Sijia Sun, Yu Tu, Hao Ding
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Ag-loaded BiVO4 with good sensing properties for isopropanol gas Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-24 Dongping Huang, Shuifa Shen
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Nanoization characteristics and photocatalytic degradation performance of deactivated SCR catalysts containing TiO2 Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-24 Jiarong Ma, Shaoshuai Xu, Hao Ding, Yangzi Li, Han Zhang
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Enhanced photocatalytic properties of s-triazine-based-g-C3N4/BlueP and g-C3N4/G/BlueP vdW heterostructures: A DFT study Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-24 Y.L. Cai, Peng Wang, Yuxi Zhang
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Magnetic catalysts of MnFe2O4-AC activated peroxydisulfate for high-efficient treatment of norfloxacin wastewater Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-22 Youmin Cao, Yu Jin, Zhiyong Zhou, Shichao Tian, Zhongqi Ren
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Direct Z-scheme GeH/InSe heterostructure with high solar-to-hydrogen efficiency for photocatalytic water splitting Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-22 Ruixue Li, Sicong Zhu, Jun Ding
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Phenol degradation on the surface of mesoporous TiO2 particles via ligand-to-metal charge transfer under visible light irradiation Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-22 Woo Hyeon Jeong, Ha Eun Lee, Min Woo Ryu, Ketack Kim, Young Dok Kim, Hyun Ook Seo
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The Jarzynski binding free energy can effectively rank ligand-protein affinities in inadequate samplings Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-22 Duc Toan Truong, Kiet Ho, Minh Tho Nguyen
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Corrigendum to “Intrinsic luminescence and radiation defects in scapolite” [Chem. Phys. Lett. 838 (2024) 141081] Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-21 Roman Shendrik, Ekaterina Kaneva, Viktorija Pankratova, Elizaveta Pankrushina, Tatiana Radomskaya, Veronika Gavrilenko, Polina Loginova, Vladimir Pankratov
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Two-component transformation inclusive contraction scheme in the relativistic molecular orbital theory Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-20 Ippei Tsuzuki, Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano
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Ultra-high first coulombic efficiency and stable cycle performance of bacterial based C/Sn/SnS nanomaterial for lithium-ion battery anodes Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-19 Ziwei Zhang, Feng Li, Putao Han, Jun Zhou, Zhichao Xi, Yecheng Dong, Yuhua Yang
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Which model density is best in pair natural orbital local correlation theory? Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-19 Réka A. Horváth, Kesha Sorathia, Isabelle Saint, David P. Tew
Low-scaling electron correlation theory based on the pair natural orbital approximation, PNO-CCSD(T), has become a powerful computational tool. Motivated by the recent discovery of large errors for organometallic molecules, we assess the role of the model density used to discard unimportant contributions. We find that second-order perturbation theory provides the best compromise between cost and accuracy
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Fast calculation of internal conversion rate constant using the time-dependent formalism Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-19 R.T. Nasibullin, B. Merzlikin, R.R. Valiev, V.N. Cherepanov
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Hole-transporting materials boost optoelectronic performance: Their first application in electrochromic device based on 1,1′-Bis(3-sulfopropyl) viologen Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-18 Lu Li, Weiyi Chen, Meng Wang, Xinjiang Shi, Shiming Zhang, Debao Xiao
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Temperature-dependent tuning of band gap of Fe3O4 nanoparticles for optoelectronic applications Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-17 S. Delice, M. Isik, N.M. Gasanly
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Charge transport mechanism and trap origin in methyl methacrylate copolymer with thioxanthenone side groups Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-17 Andrei A. Gismatulin, Danila S. Odintsov, Inna K. Shundrina, Irina A. Os'kina, Ivan A. Azarov, Leonid A. Shundrin, Vladimir A. Gritsenko
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Pressure-induced bandgap engineering and polymerization of silver cyanamide Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-16 Zhenxing Yang, Bingze Wu, Shifeng Niu, Chunguang Zhai, Tongge Xu, Lingyan Dang, Xiaolu Qi, Xiaoxu Liu, Rui Shi, Shuailing Ma, Mingguang Yao
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Mn-L-based multifunctional molecular spintronic device: A first-principles investigation Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-16 Zhao-Qi Yu, Peng Zhao, Gang Chen
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Promoting sensitivity and selectivity of SF6 gas sensor based on metal (Rh, Pd, Ag)-doped monolayer GaTe: A DFT study Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-15 Sirun Tan, Lin Chen, Jie Fang, Junfang Zeng, Yang He, Tianyan Jiang
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Stoichiometric manipulation to enhance the thermoelectric and mechanical performance of Ag2Se1+x Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-15 Linlin Guo, Xinyu Lu, Yuzhu Hou, Xinyue Zhang, Rongbin Li, Min Jin, Siqi Lin
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Structural study of two polymer chains of poly(2-methoxyethyl glycidyl ether)-b-poly(2-ethoxyethyl glycidyl ether) thermoresponsive block copolymers using molecular dynamics simulations Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-15 Erika Terada, Takuya Isono, Toshifumi Satoh, Takuya Yamamoto, Toyoji Kakuchi, Shin-ichiro Sato
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Chemical physics behind Tetraphenylporphyrin-PC70BM interaction in solution: Charge transfer, non-covalent binding and photoactive properties Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-14 Subrata Nayak, Shalmali Bhattacharya, Viki Bhakta, Sumanta Bhattacharya
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Heat action spectrum of Rhodamine B through two-photon absorption in near-infrared region studied by optical-probing photoacoustic spectroscopy Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-11 Ayumi Tahara, Shota Watanabe, Tetsuro Ishii, Wataru Kashihara, Tasuku Isozaki, Tadashi Suzuki
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Effect of A-site disorder on the electronic and magnetic properties in double perovskite SrCaCoTeO6 Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-10 Hongping Li, Baochang Guo, Yaoming Zhang, Dongshuo Xu, Yi Tian
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One-step solvothermal synthesis of Na-doped carbon quantum dots and concomitant photochromic small molecules Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-10 Yitong Sun, Danyang Zhang, Guozhu Ren, Shihong Zhou, Long Tian, Liang Zhou
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First-principles investigation of InAgASe4 (A = Ge, Sn) quaternary chalcogenides: Unveiling electronic, optical, and thermoelectric features Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-09 Muhammad Salman Khan, Banat Gul, Bashir Ahmad, Zia Ullah, Gulzar Khan, Ahmad A. Ifseisi, Hijaz Ahmad
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Rationally designed FeCoNiCrMn high–entropy alloys nanoparticles hybridized rGO modified separator for highly efficient lithium-sulfur batteries Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-07 Yikun Yao, Zhenxin Zhao, Rong Niu, Jiajun Chen, Xiaomin Wang
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Theoretical study on the sensing mechanism of fluorescent probes based on benzimidazole for TNT and TNP detection Chem. Phys. Lett. (IF 2.8) Pub Date : 2024-02-07 Meiheng Lv, Zexu Cai, Yue Gao, Yuhang Zhang, Tingting Wang, Yifan Zhang, Jiaqi Song, Wenze Li, Jianyong Liu
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