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25001 Krishnendu Maity, Sourav Manna, Priya Bhandari, et al., Synchronous Reconfiguring Triplet Energy and Excitonic Redox Charge-Transfer States in Dual-Chromogen-Embedded Conjugated Polymers for Diverse and Efficient Photoredox Catalysis, ACS Appl. Mater. Interfaces (2026) https://pubs.acs.org/doi/abs/10.1021/acsami.5c25977

25002 Safia Bouhara, Rachid Belkada, Raouia Ben Sadok, et al., DFT-based analysis of BPA/PVDF interactions: physisorption evidenced in gas and aqueous phases, Theor. Chem. Acc., 145, 33 (2026) https://link.springer.com/article/10.1007/s00214-026-03282-0

25003 Jiahe Chen, Jinfeng Zhao, A computational decode of photoinduced dual hydrogen bonding interactions and ESDPT behaviors for H2BP-(OH)2DC-NH2 fluorophore, J. Saudi Chem. Soc., 30, 18 (2026) https://link.springer.com/article/10.1007/s44442-026-00067-9

25004 Mashal Khan, Misbah Azhar, Maryam Rafique, et al., Unraveling the photovoltaic insights of naphthalene-based functionalized chromophores with modified peripheral acceptors for organic solar cells: A DFT/TD-DFT approach, J. Saudi Chem. Soc., 30, 17 (2026) https://link.springer.com/article/10.1007/s44442-026-00066-w

25005 Mayank Khera, Ishita Belwal, Neetu Goel, Weaker noncovalent interactions of second transition metal series: A density functional study, J. Chem. Sci., 138, 19 (2026) https://link.springer.com/article/10.1007/s12039-026-02480-4

25006 Chin-Peng Chang, Chin-Hung Lai, Somdatta Yashwant Chaudhari, et al., Development of Substituted 2-(2-(Phenyl)hydrazono)-5,5-Dimethylcyclohexane-1,3-diones as Possible COX-2 Inhibitors, ChemistrySelect, 11, e06796 (2026) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202506796

25007 Akshat Sharma, Quantum Assembly Theory: Bridging QTAIM and Molecular Complexity via Electron Density Topology, ChemRxiv (2026) https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15000864/v1

25008 G.S. Gopika Krishnan, C. Ragi, K. Muraleedharan, Tunable Nonlinear Optical Properties of Urea-Based Chromophores: A DFT Study on Solvent and Frequency Controlled NLO Switching, Next Res. (2026) https://www.sciencedirect.com/science/article/abs/pii/S305047592600299X

25009 A. R. Yusupova, S. S. Borisevich, E. M. Khamitov, et al., Reaction mechanism for the formation of a new type of heterocyclic salts with imidazolin-4-one ring: a quantum chemical study, Russ. Chem. Bull., 74, 3667 (2026) https://link.springer.com/article/10.1007/s11172-025-4839-4

25010 E. Taniş, F. Akman, U. Holikulov, et al., Solvent Effects on the Structural and Electronic Properties of Triallyl Isocyanurate: Experimental and Theoretical Investigation, Russ. J. Phys. Chem. B (2026) https://link.springer.com/article/10.1134/S1990793125701520

25011 Nikithaa Sivakumar, M. Swathika, Rajdeep Tyagi, et al., Synthesis, crystal structure elucidation, and molecular interaction studies of a guanidinium naphthoate adduct via Hirshfeld and docking analyses, Eur. Phys. J.-Spec. Top (2026) https://link.springer.com/article/10.1140/epjs/s11734-026-02220-2

25012 Tao Ren, Yu Bai, Xin Li, et al., A B/F/N-Contained Additive: Synchronous Regulation of Bilateral Electrode-Electrolyte Interphases and Elimination of HF Enables High-Voltage and High-Temperature Lithium Metal Batteries, Energy Storage Mater. (2026) https://www.sciencedirect.com/science/article/abs/pii/S2405829726001662

25013 Huiqing Sun, Ziyan Guo, Rachel Sun, et al., Investigation on structural characteristics and properties of B7O60/− clusters: Four-, five-, and six-membered rings as key structural building blocks, Comput. Theor. Chem. (2026) https://www.sciencedirect.com/science/article/abs/pii/S2210271X26001131

25014 Remya Punnyamurthy, Nekaa Nithya Sre Karuppan Ayyappan Venkatachalapathy, Jayavarthanan Toulasy, et al., Comprehensive quantum-chemical, spectroscopic, topological, and molecular docking investigation of 4FCA and 4MCA as potential anticancer agents targeting human estrogen receptor alpha, Struct. Chem. (2026) https://link.springer.com/article/10.1007/s11224-026-02736-2

25015 S. Kavitha, M. Saravanakumar, V. Balasubramanian, et al., Impact of hydrogen bonds on mesophase behaviours: Thermal and optical properties of chiral hydrogen bond liquid crystals, MRS Adv. (2026) https://link.springer.com/article/10.1557/s43580-026-01596-6

25016 F. Mollaamin, M. Monajjemi, Exploring the Potential Application of Silicon Carbide Nanocluster Through Probing the Structural, Physical and Distinctive Electronic Properties in Aluminum, Boron, or Gallium Battery: A Quantum Computational Study, Russ. J. Phys. Chem. B (2026) https://link.springer.com/article/10.1134/S1990793125701519

25017 Mohammed D. Sharahili, Saeed Samman, Jihan Qurban, et al., Multifunctional 1,3,4-oxadiazole-based donor-acceptor fluorophores exhibiting advanced photophysical properties for forensic and security applications and in silico anticancer evaluation., J. Photochem. Photobiol. A (2026) https://www.sciencedirect.com/science/article/abs/pii/S1010603026001656

25018 Muhammad Ijaz, Fatiqa Zafar, Waseeq-ul-Islam Zafar, et al., Strategic π-bridge modification of a BODIPY-based donor for enhanced charge transport and photovoltaic efficiency in organic solar cells, J. Mater. Sci. (2026) https://link.springer.com/article/10.1007/s10853-026-12402-x

25019 Wensen Zhang, Xiaoxuan Han, Ziyi Wang, et al., Bisphenol F chlorinated derivatives identified as emerging pollutants in home decorative boards: Occurrence and initial risk assessment, Environ. Chem. Ecotoxicol. (2026) https://www.sciencedirect.com/science/article/pii/S2590182626000615

25020 Tongda Liu, Weibing Xue, Yingzhang Liu, et al., Cellulose-Tannin-Glycerol (CTG): A Biomass-Based, Recyclable, and High-Performance Adhesive via Water-Regulated Cohesion, Adv. Funct. Mater. (2026) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202532068

25021 Mahnoor Awan, Muhammad Muzamma, Hamza Saleem, et al., Quantum chemical engineering of end-capping acceptors on DNR based molecules for their efficient optoelectronic properties to enhance photovoltaic properties, Phosphorus Sulfur (2026) https://www.tandfonline.com/doi/abs/10.1080/10426507.2026.2640187

25022 Monisha Srinivasan, Pavithra Selvam, Vetrivelan Vaithiyanathan, et al., Theoretical investigation of spectroscopic, electronic, molecular docking, static and frequency dependent nonlinear optical response on 2-(4-hydroxyphenyl)-4,5-diphenyl-1 H-imidazole, 3, 120 (2026) https://link.springer.com/article/10.1007/s44371-026-00581-0

25023 Zili Chen, Jiajun Wang, Yunren Qiu, The complexation of Sm(III) and Gd(III) with phosphorylated chitosan in aqueous solution and separation by rotating disk membrane: Shear stability of the complexes and DFT insights, J. Environ. Chem. Eng. (2026) https://www.sciencedirect.com/science/article/abs/pii/S2213343726011905

25024 Mahmoud A. A. Ibrahim, Asmaa M. M. Mahmoud, Rehab R. A. Saeed, et al., π-Hole Interactions Versus π-Hole⋯π-Hole Interactions of Halogen-Bearing Molecules: An Ab Initio Study, J. Chem. (2026) https://onlinelibrary.wiley.com/doi/10.1155/joch/9723573

25025 Laya Pagadala, Sivakumar Vaidyanatha, Mahesh Kumar Ravva, Rigidifying Donor–Acceptor Frameworks via C–C Interlocking to Modulate Excited-State Dynamics in HLCT Emitters, Mater. Adv. (2026) https://pubs.rsc.org/en/Content/ArticleLanding/2026/MA/D5MA01318F

25026 Yan Zhao, Jia-Wei Zhang, Fu-Lian Huang, et al., Stable Co(II)-MOFs with imidazole-carboxylate mixed ligands for multi-analyte fluorescent sensing, Inorg. Chem. Commun. (2026) https://www.sciencedirect.com/science/article/abs/pii/S1387700326003734

25027 Georgios Kamaris, Kyriakos Kachrimanis, Catherine K. Markopoulou, Experimental multivariate modeling of structure-fluorescence relationships in organic compounds under chromatographic conditions: A proof-of-concept study, J. Chromat. Open (2026) https://www.sciencedirect.com/science/article/pii/S2772391726000204

25028 Jiaan Gao, Tianyu Cui, Hang Qu, et al., Unraveling the phase-dependent ESPT pathways in multi-channel PiQ molecule: insights from TDDFT calculations, Spectrochim. Acta A (2026) https://www.sciencedirect.com/science/article/abs/pii/S1386142526003069

25029 Yiling Liu, Jinjuan Xue, Fan Xia, et al., Development of a Broad-Spectrum High Affinity Antibody for a Non-Targeted Early Warning and Verification Strategy of Organophosphorus Nerve Agents Exposure, Analytica, 7, 25 (2026) https://doi.org/10.3390/analytica7010025

25030 Liangyue Cheng, A. G. Cherednichenko, DFT study of the size effect on the adsorption configuration of 5-chlorouracil on BnNn (n = 12, 16, 20, 24) nanocages, Theor. Chem. Acc., 145, 36 (2026) https://link.springer.com/article/10.1007/s00214-026-03289-7

25031 E. I. Davydova, D. V. Spiridonova, A. V. Pomogaeva, A. Y. Timoshkin, (Inter)Polyhalide Complexes of Protonated 1,2-bis(pyridyl)Ethane and 1,2-bis(pyridyl)Ethylene, J. Struct. Chem., 67, 254 (2026) https://link.springer.com/article/10.1134/S0022476626020034

25032 Hai Yu, Hanlin Gan, Qinglin Jiang, Yuguang Ma, Molecular Packing and Morphology of Perylene Diimide Dianion-Based Thin Films: Insights from Molecular Dynamics Simulations, Langmuir (2026) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.5c06823

25033 Haotao Pu, Hongqian Zou, Yuhong Wang, et al., Design, synthesis and anti-TMV activity study of flavonol derivatives containing pyrimidine, Green Chem. Lett. Rev. (2026) https://www.tandfonline.com/doi/full/10.1080/17518253.2026.2638622

25034 Wenjing Hou, Yuxin Zhang, Yong Jiao, et al., Suppressing Non-Radiative Recombination at Perovskite/C60 Interface With Electron-Deficient π–π Stacking Triazine Polymers for Efficient Inverted Perovskite Solar Cells, Adv. Funct. Mater. (2026) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adfm.74903

25035 Xu Zhou, Jinjiang Xu, Hanyuan Huang, et al., Hydrogen-Bonded Molecular Scaffold Locks Metastable Amorphous Energetic Materials for Synergistic Energy Release and Safety, Adv. Funct. Mater. (2026) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adfm.74927

25036 Bo Yang, Wenmin Liao, Yue Kong, et al., Interpretable ML-DFT Framework for Performance Prediction and Structure–Activity Relationship Analysis of Acidic Copper Plating Levelers, J. Chem. Inf. Model. (2026) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.6c00036

25037 Kai Zhang, Xuanzhi Mao, Wei Yan, et al., Radiation assisted heterostructure engineering in 2D conductive metal organic framework significantly boosting electrochemical performance for supercapacitor, Nano Res. (2026) https://www.sciopen.com/article/10.26599/NR.2026.94908588

25038 Xi Chang, Shuqing Chang, Zhen Zhao, et al., Negative and Positive Bipolar Photoresponse of CsPbBr3/MoSe2 Heterostructure, Adv. Funct. Mater. (2026) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202528289

25039 Weichen Meng, Wenqing Xue, Wenzuo Li, Shaoli Liu, σ-Hole mechanism in chalcogen-bond catalyzed aza-Diels–Alder reaction, J. Mol. Model., 32, 99 (2026) https://link.springer.com/article/10.1007/s00894-026-06686-8

25040 Kalpana Sharma, Vikas D. Ghule, Positional enigma of N-oxide on the (1,2,4-triazin-3-yl)furoxan frameworks: energetic properties, stability and interaction studies, Struct. Chem. (2026) https://link.springer.com/article/10.1007/s11224-026-02766-w

25041 Qing-Hui Ling, You Dou, Tongxia Jin, et al., Radical-Stabilizing Supramolecular Metallacage for Near-Infrared Photothermal Therapy, Small (2026) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202513972

25042 Zhen Lin, Mingming Rong, Wanyu Tang, et al., Smart nano-assembly from traditional Chinese medicine: manganese-enhanced polysaccharide platform for orchestrated cancer chemo-immunotherapy, J. Adv. Res. (2026) https://www.sciencedirect.com/science/article/pii/S2090123226002511

25043 Baolei Qiao, Yuan Yao, Xiaofeng Li, et al., Efficient separation of isomer ketazine and pyrazoline mixtures by polyimide membrane, Coll. Surf. A (2026) https://www.sciencedirect.com/science/article/abs/pii/S0927775726008277

25044 Furong Yu, Yuekun Ji, Zongyuan Han, et al., Revealing the key factors of synergistic transport of microplastics and heavy metals in groundwater: Batch experiments, density functional theory calculations, molecular dynamics simulations, and machine learning modeling, Chem. Eng. J. (2026) https://www.sciencedirect.com/science/article/abs/pii/S1385894726027609

25045 Obinna C. Ngana, Daniel G. Malu, Liwaa Ali Hussein, Mustafa Kamil Muneam, Chemical effects of Cu-group metals on the structural modification of fullerene: a computational study of biosensor for guanine adsorption, Struct. Chem. (2026) https://link.springer.com/article/10.1007/s11224-026-02756-y

25046 Ghadah M. Al-Senani, Nahed H. Teleb, Mahmoud A.S. Sakr, et al., Single-atom transition metal–doped silicon-based nanotubes as efficient electrocatalysts for hydrogen evolution reaction, Comput. Theor. Chem., 1260, 115773 (2026) https://www.sciencedirect.com/science/article/abs/pii/S2210271X26001179

25047 Wenjing Zhu, Yu Guo, Yuxuan Mao, et al., Engineered dual-polysaccharide hydrogel loaded with ROS-scavenging nanozymes for atopic dermatitis therapy, Chem. Eng. J., 534, 175306 (2026) https://www.sciencedirect.com/science/article/abs/pii/S1385894726027658

25048 Wenjing Li, Yingzhong Huo, Yang Liu, et al., Synergistic σ-hole and spatial effects of bromine-modified iCOPs facilitate ultrafast recognition of ReO4− in extreme groundwater, 394, 137581 (2026) https://www.sciencedirect.com/science/article/abs/pii/S1383586626008506

25049 Yahui Guo, Yu Wang, Feifei Wang, et al., Nucleotide coordinated polymer nanoparticle-based hydrogel sensing platform for visual detection of organophosphorus and carbamate pesticides, Sens. Actuat. B, 458, 139820 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0925400526003989

25050 Zhiwen Chen, Mengting Yu, Zhaoyang Ju, et al., A first-principles study of the adsorption of imidazolium-based ionic liquids on Ag surfaces at the electronic level, Coll. Surf. A, 741, 140279 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0927775726008186

25051 Qiang Li, Xingliang Li, Yanqiu Yang, et al., Complexation of uranium(vi) with glyphosate in acidic to basic aqueous solutions, New J. Chem. (2026) https://pubs.rsc.org/en/content/articlelanding/2026/nj/d5nj04658k/

25052 Donor position driven excited state modulation in benzoylthiophene–carbazole emitters: divergent TTA/RTP pathways for high efficiency blue-cyan OLEDs

25053 Ajeet Kumar Sharma, Prasannamani Govindharaj, K. R. Justin Thomas, Przemyslaw Data, Donor position driven excited state modulation in benzoylthiophene–carbazole emitters: divergent TTA/RTP pathways for high efficiency blue-cyan OLEDs, J. Mater. Chem. C (2026) https://pubs.rsc.org/en/content/articlehtml/2026/tc/d6tc00271d

25054 Yicheng Wang, Ji Zeng, Shengze Su, et al., Rational design of a GSH-responsive, water-soluble, heavy-atom-free anthracene-BODIPY photosensitizer for near-infrared fluorescence imaging guided photodynamic therapy, Sens. Actuat. Chem. B, 139833 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0925400526004119

25055 Chongbei Wu1, Guanxia Dai1, Liying Huang, et al., Localized asymmetric electron distribution in COFs promotes efficient photocatalytic H2O2, Nano Res. (2026) https://www.sciopen.com/local/article_pdf/10.26599/NR.2026.94908633.pdf

25056 Zhan Chen, Zhiqiang Hu, Ahmed A. Fadhil, Natural humic acid and its derivatives can form interfacial metal-coordinated monolayers: a novel Electron-hindering strategy for preventing CO2-induced electrochemical degradation in CCUS engineering, Sep. Purif. Technol., 394, 137624 (2026) https://www.sciencedirect.com/science/article/abs/pii/S1383586626008907

25057 Yulin Wu, Kehua Wang, Zhuye Shang, et al., Benzophenothiazine-based fluorescent probes for bioamines and their applications in on-site visual monitoring of beef freshness assisted by smartphone, Microchem. J., 224, 117713 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0026265X2600915X

25058 Yu Zang, Rui Hou, Bohua Wei, et al., Cascade-controlled porous composite membranes: pore-supporting synergy enabling high-flux enantioseparation of amino acids and pharmaceuticals, Sci. China. Mater. (2026) https://link.springer.com/article/10.1007/s40843-025-3936-8

25059 Zhenghang Yang, Lei Cao, Kaikai Shi, et al., Sodium lignosulfonate-assisted enzymatic pretreatment for efficient corn straw conversion to 5-hydroxymethyl furfural: Machine learning guided response surface methodology and molecular mechanism, J. Environ. Chem. Eng., 14, 122257 (2026) https://www.sciencedirect.com/science/article/abs/pii/S2213343726012315

25060 A. Ahmad, A.A.M Abahussain, M.H. Nazir, M.M. Hussain, S.Z.J. Zaidi, Halogen- Mediated Chelation in 3-Bromocatechol: A DFT-Guided Design of an Organic Anode for Magnesium-Ion Batteries (MIBs), J. New Mater. Electrochem. Systems, 29, 1 (2026) https://www.newmaterials.ca/wp-content/uploads/2026/03/Art-1-JNMES-JAN26-pp01-12.pdf

25061 Canran Wu, Yun Wang, Xianghe Kong, et al., A theoretical study on complexation behaviors and selective separation of Th/U ions with four novel diamide ligands based on 4,5-diazafluorene framework, J. Radioanal. Nucl. Chem. (2026) https://link.springer.com/article/10.1007/s10967-026-10801-7

25062 Bhishma Karki, Kamel A. Saleh, Omayma Salim Waleed, et al., Petal-Graphyne as a novel 2D material for the detection of phosgene hazards gas: DFT perspective, Mater. Chem. Phys. (2026) https://www.sciencedirect.com/science/article/abs/pii/S0254058426003615

25063 Wenwen Fan, Yi Cheng, Runying He, et al., Hydration-regulated structural transformation and luminescent behaviors of three benzothiadiazole-based MOF isomers, J. Mol. Struct. (2026) https://www.sciencedirect.com/science/article/abs/pii/S0022286026007702

25064 Yuyan Zhang, Weiguo Zhang, Jinrun Wu, et al., Environmentally friendly salicylic acid additive inhibits HER and dendrite formation for high-safety aqueous zinc-ion batteries, Chem. Eng. J. (2026) https://www.sciencedirect.com/science/article/abs/pii/S1385894726024976

25065 Qianwen Yang, Xiuxiu Wu, Ayijiaerke Jieensi, et al., Pore characteristics influence on MOFs adsorption of pyrethroid pesticides revealed by GCMC simulation and DFT calculation, New J. Chem. (2026) https://pubs.rsc.org/en/content/articlelanding/2026/nj/d6nj00105j/

25066 Govindu Reddy Dagada, Vijayalakshmi Duraikannu, Rajesh Punniyamoorthy, et al., Computational vibrational analysis, electronic properties and molecular docking of 1-cyclohexanol and 2- (3-methyl-1, 3-butadienyl)-1, 3, 3-Trimethyl: A DFT approach, Ind. J. Biochem. Biophys., 63, 369 (2026) https://or.niscpr.res.in/index.php/IJBB/article/download/18046/5583

25067 Zhiwei Yang, Shihong Zhou, Haijun Long, et al., Dual-Acceptor-Clamped Diketopyrrolopyrrole for High Performance monopolar n-Type Transistors, Chem. Commun. (2026) https://pubs.rsc.org/en/content/articlelanding/2026/cc/d6cc00082g/

25068 Zhao-Xu Chen, Xin-Ran Li, Hao Li, et al., APTES-modified Al2O3 nanoparticles reinforced polyurea coating with enhanced wear and corrosion protection for Q235 steel, Prog. Org. Coat., 215, 110125 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0300944026001815

25069 Sijia Chen, Yanchao Yu, Mianyuan Wu, et al., A triphenylamine-based fluorescent probe for detecting pentachloronitrobenzene: Applications in herbal medicine, foods and bioimaging, Spectrochim. Acta A, 356, 127746 (2026) https://www.sciencedirect.com/science/article/abs/pii/S1386142526003173

25070 Xinyu Zhang, Ang Li, Maochun Wu, Trace additive-induced molecular interface enables highly reversible zinc anodes for aqueous batteries, J. Energy Storage, 155, 121533 (2026) https://www.sciencedirect.com/science/article/pii/S2352152X26011977

25071 Tianyi Ma, Qin Yan, Zhibo Li, et al., Crystal Structure of Poly(α-methylene-δ-valerolactone), Macromolecules (2026) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.5c03417

25072 Wenjin Cao, Xiao-Fei Gao, Kevin Dollberg, et al., Electronic Structures and Stabilities of Trimethylsilyl-Masked Pnictogen and Chalcogen Complex Anions and Comparisons to Their Hydrides: A Combined Photoelectron Spectroscopy and Computational Study, Inorg. Chem. (2026) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.6c00402

25073 Caiwei Pang, Shengrui Wang, Bingshan Jiang, et al., Efficient removal of metribuzin from water using modified beet molasses biochar: Adsorptive performance and mechanism, J. Water Proc. Eng., 86, 109855 (2026) https://www.sciencedirect.com/science/article/abs/pii/S2214714426004137

25074 Wei Zhang, Deming Wang, Zuoming Xu, et al., Self-heating characteristics and CO/CO2 generation mechanisms of long-flame coals under forced heating: A combined experimental and DFT study, Fuel, 422, 139119 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0016236126008720

25075 Cláudio M. Nunes, A. J. Lopes Jesus, Tatiana Caneca, et al., Triplet 4-Nitrenemethyl-Pyridine-N-Oxide: A Model Alkyl Nitrene Isolated in Cryogenic Matrices, J. Phys. Org. Chem. (2026) https://onlinelibrary.wiley.com/doi/pdf/10.1002/poc.70074

25076 M.V. Arularasu, T. Silambarasan, A Density Functional Theory Studies of Silver Doped Strontium Titanate: Photocatalytic Degradation of Ofloxacin Dye, BioNanoScience, 16, 239 (2026) https://link.springer.com/article/10.1007/s12668-026-02444-5

25077 Joaquín Hernández-Fernández, Rafael González-Cuello, Rodrigo Ortega-Toro, Effect of Double Substitutional Doping (2C → 2N/2S) in Graphene on the Interfacial Adhesion of CMC and LCmA: A DFT Study Aimed at Sustainable Lithium-Ion Battery Electrodes, J. Compos. Sci., 10, 163 (2026) https://www.mdpi.com/2504-477X/10/3/163

25078 Xinyue Xu, Dong Ding, Xinyu Ding, et al., Isomer design unlocks rainbow phosphorescence, Nat. Commun. (2026) https://doi.org/10.1038/s41467-026-70784-7

25079 Wenpeng Wei, Xiaozheng Zhao, Mengjia Li, et al., Dual-Phase High-Emission Fan-Shaped Donor–Acceptor Molecules for Multiple-Scenario VOC Sensing, Anal. Chem. (2026) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.5c08128

25080 Еркасов Р.Ш., Жамкенова А.С., Сергазина С.М., et al., ВЛИЯНИЕ ГАЛОГЕНА НА ЭНЕРГЕТИКУ И ПРИРОДУ ВОДОРОДНЫХ СВЯЗЕЙ В Mn(II): QTAIM, NCI И ЭНЕРГОДЕКОМПОЗИЦИЯ, ACADEMIC JOURNAL OF PHYSICAL AND CHEMICAL SCIENCES (2026) https://journals.nauka-nanrk.kz/reports-science/article/download/8138/5429

25081 Shihui Fu, Gang Huang, Yuhan Zhou, Transient NaCl Templating: A Scalable Route to Defect-Rich Anthracite Hard Carbon Anodes for Advanced Sodium-Ion Batteries, Carbon (2026) https://www.sciencedirect.com/science/article/abs/pii/S0008622326002897

25082 Yi-kang Zhang, Du-jian Deng, Zhong-yi Luo, et al., Methionine-driven covalent chelation of Zn2+ by linusorb: a paradigm in hydrophobic cyclic peptide metal binding, Food Chem., 512, 148930 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0308814626010885

25083 Haowen Xing, Haichuan Cheng, Zhen Huang, et al., Dimensional engineering modulation of electron-spin synergy for conductive metal-organic frameworks to boost electromagnetic wave absorption, J. Energy Chem. (2026) https://www.sciencedirect.com/science/article/abs/pii/S2095495626001610

25084 Mohamed A. Saad, Mahmoud A.S. Sakr, Nahed H. Teleb, et al., Functionalized Silicene Quantum Dots as High-Performance Nanocarriers for Anticancer Drug Delivery, Micro Nanostruct. (2026) https://www.sciencedirect.com/science/article/abs/pii/S2773012326000907

25085 Jingjing Li, Haolin Zhang, Xinyu Zhou, et al., Molecular insights into SEN177 binding to human glutaminyl cyclase: a combined MD and DFT study, J. Mol. Graph. Model., 145, 109372 (2026) https://www.sciencedirect.com/science/article/abs/pii/S1093326326000987

25086 Jie Bao, Junxiang Huang, Dongping Wang, et al., Luminescence mechanism governed by substituent number: Tuning photoluminescence efficiency and OLED device performance, Dyes Pigments, 251, 113729 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0143720826001816

25087 Swaraj Pathak, Sandeep Kumar Mishra, Nilamoni Nath, Intramolecular Hydrogen Bond-Driven Conformational Preferences in Pyridine Containing Dibenzamide and Dicarboxamide Derivatives: Evidence from NMR and DFT-Based Computation, Phys. Chem. Chem. Phys. (2026) https://pubs.rsc.org/en/content/articlehtml/2026/cp/d5cp04810a

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25533 Peng-Yu Liu, Rui-Xia Sun, Qingsong Sun, Yu-Peng He, DFT Study on the Mechanistic Origin of the Distinct Reactivities of Three Iodine(III) Reagents in MIA-Directed Pd-Catalyzed C(sp3)–H Alkoxylation, Asian J. Org. Chem., 15, e70419 (2026) https://aces.onlinelibrary.wiley.com/doi/abs/10.1002/ajoc.70419

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25808 André N. Petelski, José L. Gómez Chávez, Lautaro R. Zalazar, Matías O. Miranda, The Role of Sodium Cations and Covalent Decoration in the Dissociation of Supramolecular Polymers and a Rational Strategy to Improve Their Stability, Chem. Eur. J. (2026) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.71149

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25812 Masaki Nagaoka, Naoya Suzuki, Shintaro Kodama, et al., Development of Intramolecular Charge Transfer-Type NIR Fluorescent Dyes Bearing a Pyrazino[2,3-b]quinoxaline-Based Electron Acceptor, Chem. Asian J., 21, e70787 (2026) https://aces.onlinelibrary.wiley.com/doi/abs/10.1002/asia.70787

25813 Zhe Shi, Hua Wu, Shirong Zhang, et al., Which of the 12 X16Y16 Nanocages Could be High-Voltage Anodes for Li/Na-ion Batteries? A DFT Screening, J. Elect. Mater. (2026) https://link.springer.com/article/10.1007/s11664-026-12911-0

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25815 Xiaosong Luo, Qibin Li, From polyethylene terephthalate to high-value schiff base chemicals: repurposing polyethylene terephthalate plastic waste for carbon dioxide capture, Chem. Eng. Sci. (2026) https://www.sciencedirect.com/science/article/abs/pii/S0009250926009966

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25826 Rebaz Obaid Kareem, Kosrat Nazad Kaka, Abdalla Ali Amin, et al., Unveiling Molecular Interactions of Organic Corrosion Inhibitors on Fe (110) via Advanced DFT and Monte Carlo Simulations in Acidic and Dry Environments, ChemistrySelect, 11, e73479 (2026) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.73479

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25828 Jiaxun Li, Xinxin Xu, Xiaoling Wu, et al., Computer-Aided Rational Hapten Design of Mepiquat Chloride: High-Affinity Antibody and Sensitive Immunoassay for Food and Environmental Samples, J. Agric. Food Chem. (2026) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.6c04402

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25831 Xiaoqin Hai, Zhengqian Jia, Wenxue Li, et al., Dual-Mode Extraction with pH as the Link for Selective Enrichment of Perfluoroalkyl Acids Based on Layered Double Hydroxides and Switchable Hydrophilicity Deep Eutectic Solvent, Anal. Chem. (2026) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.6c00884

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25883 Qianqian Yang, Hui Wang, Govindarajan Saranya, et al., Theoretical exploration of NIR-II circularly polarized luminescence in open-shell boron embedded pyrene-naphthalene helicenes, Phys. Chem. Chem. Phys. (2026) https://pubs.rsc.org/en/content/articlehtml/2026/cp/d6cp00132g

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25885 Gie Guo, Han Xu, WenYu Huang, et al., Phomactin derivatives from an endophytic fungus Biatriospora peruviensis KMU22204 associated with Delphinium yunnanense and their PAFR antagonist activities, Phytochemistry, 250, 114984 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0031942226002177

25886 Xiaofeng Gao, Xuefei Jia, Yanping Mo, et al., Additive-assisted liquid medium annealing relieving strains in perovskite solar cells for improved stability, Nat. Energy (2026) https://www.nature.com/articles/s41560-026-02072-z

25887 Gayathri Balasubramanian, Iren Sobia Augustin, Venkatesh Ganesan, Cheerlin Mishma Justin Nathaniel, Synthesis, Antibacterial Activity and In Silico Binding Assessment of a New Isatin-Triazole Thiosemicarbazone Schiff Base, In Silico Res. Biomed. (2026) https://www.sciencedirect.com/science/article/pii/S3050787126002325

25888 Li Wang, Tong-Wei Liu, Mei-Shan Wang, Nonlinear Optical Properties in V-Shaped Fluorenones: A Charge-Transfer Mechanism Regulated by Molecular Self-Assembly, J. Nonlinear Opt. Phys. (2026) https://www.worldscientific.com/doi/abs/10.1142/S0218863526500311

25889 Ruichen Liu, Li Wang, Xiangwen Zhang, Guozhu Li, Bridging Hydrocarbon Thermodynamics and Electron-Density Isosurfaces with Explainable Machine Learning, J. Phys. Chem. A (2026) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.6c02063

25890 Safia Bouhara, Celia Adja, Dalila Hammoutène, First -Principles insights into water-mediated adsorption of boric acid on functionalised PVDF, Mol. Phys. (2026) https://www.tandfonline.com/doi/abs/10.1080/00268976.2026.2678337

25891 Min Zhou, Guanjun Chen, Ningbo Yu, et al., Unveiling the solvent composition dependence of amine kinetics in DMSO-water systems: Stopped-flow intrinsic rate analysis with DFT/MD mechanistic validation, Chem. Eng. J., 541, 177704 (2026) https://www.sciencedirect.com/science/article/abs/pii/S138589472605165X

25892 Sagrika Kashyap, Vikas D. Ghule, Srinivas Dharavath, Computational Design and Energetic Performance Analysis of Fused Furazan-Pyrazine Cores with Dinitroheterocycles, Polycycl. Aromat. Comp. (2026) https://www.tandfonline.com/doi/abs/10.1080/10406638.2026.2676030

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25894 Juan Feng, Jin Wang, MA Yunxiang, A Molecular-Scale Study on How Polyphenol Structure Governs Starch-Polyphenol Interactions, Food Chemistry, 47, 61 (2026) https://www.cabidigitallibrary.org/doi/pdf/10.5555/20260239642

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25896 Qiancheng Du, Shuyu Wang, Varun Kumar Singh, et al., Anion-rich solvation structure through solvation sheath reconfiguration induced by weakly coordinating solvents for wide-temperature sodium-ion batteries, Electrochim. Acta, 572, 149207 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0013468626010984

25897 Asmaa Ibrahim, Mervat Abd El Aal, Hayam El-Zahed, Ahmed F. Mabied, DFT study on tunable electronic and adsorption properties of poly(vinyl alcohol)/copper oxide/graphene oxide hybrid nanostructures, Sci. Rep., 16, 16191 (2026) https://www.nature.com/articles/s41598-026-54159-y

25898 Navjit Kaur, Manpreet Kaur, T.J. Dhilip Kumar, Insights into 2D silicon doped γ-Graphyne as an anode material in Sodium-Ion batteries, Appl. Surf. Sci. (2026) https://www.sciencedirect.com/science/article/abs/pii/S0169433226014091

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25900 M.B. Arthina Titlin, J.N. Cheerlin Mishma, T.R. Beena, et al., Integrated spectroscopic, DFT, and molecular docking investigation of dorzolamide hydrochloride as a potential anti-glaucoma agent, Next Mater., 12, 102337 (2026) https://www.sciencedirect.com/science/article/pii/S2949822826007549

25901 Maolin Wang, Zuping Xiong, Qimo Mao, et al., Multiparameter Fluorescence Regulation via Mechanical Motion in Aggregation-Induced-Emission-Active Rotaxanes, Chem. Mater. (2026) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.6c00954

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25903 Lam H. Nguyen, Thanh N. Truong, Computational Design of Zinc Single-Atom Catalysts in Lantern Organic Framework, J. Comput. Chem. (2026) https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.70404

25904 Jianfeng Wang, Jianting Wang, Li-Juan Ma, Qiang Sun, Lithium-decorated porous C5N2H2 for room-temperature hydrogen storage, Appl. Surf. Sci., 743, 167351 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0169433226015552

25905 Huijuan You, Boshen Zhang, Shan Ji, et al., 1,3,6-Hexanetrinitrile as an electrolyte additive in lithium-sulfur batteries for the formation of high-performance cathode protection layer to achieve long cycle life, Surf. Interf., 95, 109627 (2026) https://www.sciencedirect.com/science/article/abs/pii/S2468023026012101

25906 Raul Guajardo-Maturana, Margot Paco-Chipana, Yang Gao, et al., Hosting All-Metal Clusters. Evaluation of Host–Guest Supramolecular Aggregation of W@Au12 Clusters Within Cycloparaphenylene Cavities, Adv. Theory Simulat., 9, e70420 (2026) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adts.70420

25907 Hairong Pang, Jiahe Chen, Jinfeng Zhao, et al., Chalcogen atom-mediated regulation of excited-state intramolecular proton transfer in TPA-HPO-TP derivatives: A theoretical study, Chem. Phys. Lett., 896, 142896 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0009261426002630

25908 Wenting Guo, Rui Yang, Yunzhao He, et al., Dual-site responsive semi-salamo fluorescence probe with different binding energies for detection of arginine and glutathione, Chem. Papers (2026) https://link.springer.com/article/10.1007/s11696-026-04853-y

25909 Yangben Chen, Jiahui Lin, Xiaolu Xu, et al., A high-efficiency triazine-based Cu-MOF photocatalyst for tetracycline degradation under visible light, Inorg. Chem. Commun., 190, 116918 (2026) https://www.sciencedirect.com/science/article/abs/pii/S1387700326007859

25910 Ru Xu, Nian-Nian Wu, Shan Liu, et al., Enhanced Persistence at Trace Levels: Unraveling the Concentration-Dependent UV Photodegradation and Environmental Hazard Amplification of 20α-Dihydroprogesterone, Environ. Sci. Technol. (2026) https://pubs.acs.org/doi/abs/10.1021/acs.est.5c17059

25911 Hongtu Zhao, Wenbo Wu, Na Wang, et al., Elucidating the structure–property relationships of CL-20/HMX energetic cocrystal materials based on molecular simulation Available to Purchase, J. Chem. Phys., 164, 204305 (2026) https://pubs.aip.org/aip/jcp/article-abstract/164/20/204305/3393002/Elucidating-the-structure-property-relationships

25912 Zhipeng Chen, Ling Huang, Qingqing Ma, Weiying Lin, A specific fluorescent probe for detecting endogenous butyrylcholinesterase: multi-model validation from cells to zebrafish and type 2 diabetes mellitus mice, J. Mater. Chem. B (2026) https://pubs.rsc.org/en/content/articlelanding/2026/tb/d6tb00541a/

25913 M. Libina Blessy, D. Arul Dhas, I. Hubert Joe, G. Vinitha, Experimental and theoretical investigation on 2-amino-4,6-dimethoxypyrimidinium salicylate single crystal: a potential candidate for nonlinear optical applications, J. Optics (2026) https://link.springer.com/article/10.1007/s12596-026-03181-4

25914 Chinh Dung Trinhab, Thi Long Doc, Tam Van Nguyen, et al., Theoretical investigation of electrochemical behavior of DTPA and its interfacial synergy with defected graphene toward photocatalytic applications, RSC Adv., 16, 28167 (2026) https://pubs.rsc.org/en/content/articlehtml/2026/ra/d6ra02766k

25915 Xiatiguli Kahaer, Haoran Ma, Dilihumaer Aizezi, et al., Synergistic effects of solvent polarity and para-substitution on the ESIPT and antioxidant properties of diosmetin, Chem. Phys. (2026) https://www.sciencedirect.com/science/article/abs/pii/S0301010426002156

25916 Xin-Yu Ye, Zhao-Tao Zhuang, Tao Fan, et al., Modulating the selective aluminum oxidation of Ti45Al8.5Nb alloy via hydrothermal fluorination: Insights from experiments and AIMD calculations, Corros. Commun. (2026) https://www.sciencedirect.com/science/article/pii/S2667266926000757

25917 Rongrong Ding, Kunxiao Zhang, Xiaocheng Liu, et al., Spin-state engineering of confined iron-based catalysts for efficient heterogeneous electro-Fenton process, Water Res., 302, 126199 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0043135426008791

25918 Zijian Zhang, Qinyi Dong, Siying Li, et al., Acteoside inhibits the progression of squamous cell carcinoma by regulating the TWEAK/cIAP1/NF-κB signaling axis and secretion of IL-6, IL-8 and VEGF, Int. Immunopharm., 184, 116891 (2026) https://www.sciencedirect.com/science/article/pii/S156757692600737X

25919 Yusong Yang, Weiya Tian, Junxian Hu, et al., Selective interfacial adsorption of polyvinylpyrrolidone enables hierarchical microstructural synergy and strength–ductility enhancement in electrodeposited copper foils, Appl. Surf. Sci. (2026) https://www.sciencedirect.com/science/article/abs/pii/S0169433226015898

25920 Deng-Xue Ma, Wei-Wei Pu, Xue-Hai Ju, Theoretical Study of Nitrogen‑Rich Energetic Salts With Triply Fused Rings as Anions, ChemistrySelect (2026) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.73522

25921 DFT insights into heteroatom-doped C60 nanocages as potential drug carriers for lorazepam

25922 Mariam M. Seliem, Mohamed M. Aboelng, Elsayed El-Bayoumy, Mohsen El-Tahawy, DFT insights into heteroatom-doped C60 nanocages as potential drug carriers for lorazepam, Mater. Adv. (2026) https://pubs.rsc.org/en/content/articlehtml/2026/ma/d6ma00154h

25923 Xuan Yang, Fangming Ren, Hang Xu, et al., Isomerization-Accelerated Exciton Kinetics in PDI Linear Conjugated Polymers for High-Efficiency Photocatalytic Oxygen Evolution, Angew. Chem. Int. Chem. (2026) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.3903637

25924 Marika Turek, Ewa Różycka-Sokołowska, Patrycja Miara, et al., Stable co-amorphous solid dispersions of antihypertensive angiotensin II receptor blockers and cardioprotective vitamin C, Adv. Powder Technol., 37, 105312 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0921883126001482

25925 Xintian Liu, Hongyang Liu, Meiheng Lv, et al., Thermal Stability Regulation of 1,3,4-Oxadiazole-Based Energetic Materials via Regioisomerism: Mechanism and Insights, Int. J. Quantum Chem., 126, e70225 (2026) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.70225

25926 Ziyu Chen, Yan Li, Chengming Du, et al., Synergistic acids induced rapid cathode dissociation for material-oriented recycling of spent lithium-ion batteries, Mater. Today, 98, 103396 (2026) https://www.sciencedirect.com/science/article/abs/pii/S1369702126002427

25927 Chhanda Paul, Sumit Satish Kadam, Shanti Gopal Patra, σ-Aromaticity in Trinuclear and Tetranuclear Transition Metal Carbonyl Clusters: A Comprehensive Magnetic and Electronic Analysis, ChemPhysChem (2026) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.70421

25928 Lang Wang a, Xiaoze Liu a, Ziyin Sunluo, et al., High internal phase emulsions stabilized by polyphenol-mediated Moringa seed protein for β-carotene encapsulation: Enhanced stability and bioaccessibility, Food Res. Int. (2026) https://www.sciencedirect.com/science/article/abs/pii/S0963996926012159

25929 Yujia Gan, Yudong Ding, Feiyu Zhu, et al., Hydrophobic deep eutectic solvent: Breaking polarity constraints to achieve efficient CO2 absorption and high-value conversion, Fuel, 427, 139972 (2027) https://www.sciencedirect.com/science/article/abs/pii/S0016236126017266

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25931 Trinh Le Huyen, Pham Cam Nam, Computational study of H2 generation from BH3 and BH3− with HO˙ radical, RSC Adv., 16, 29121 (2026) https://pubs.rsc.org/en/content/articlehtml/2026/ra/d6ra03503e

25932 Steve Scheiner, Ability of Carbenes to Act as Lewis Base within a Halogen Bond, Phys. Chem. Chem. Phys. (2026) https://pubs.rsc.org/en/content/articlelanding/2026/cp/d6cp01199c/

25933 Yang Zhu, Jun Chen, Peng Ma, FOX-7 derivatives with enhanced detonation performance: a theoretical screening from molecular design to electronic structure analysis, J. Mol. Model., 32, 205 (2026) https://link.springer.com/article/10.1007/s00894-026-06782-9

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25935 Liuhua Mu, Shiqi Sheng, Weijie Kong, Xiaoyan Li, Modulating the Band Gaps, Binding Energetics, and Diffusion Kinetics of Black and Blue Phosphorene via K+ Adsorption: A DFT Study, Phys. Chem. Chem. Phys. (2026) https://pubs.rsc.org/en/content/articlelanding/2026/cp/d6cp00489j/

25936 Akhtam Amonov, Steve Scheiner, Effects of Halogen Bond, Hydrogen Bond, and π-Tetrel Bond on the Internal CC Bond of Halogenated Ethylene, ChemPhysChem, 27, e70433 (2026) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.70433

25937 Natarajan Archana, Mageswaran Vijayasri, Krishnaraj Dayanidhi, et al., A New Zn(II) Hybrid Crystal: Structural, Thermal, Non-Linear Optical, Quantum Chemical Study and Antioxidant Investigations of 2-Amino-4-methylpyridinium Tetrahalozincate(II), ChemistrySelect, 11, e73555 (2026) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.73555

25938 Jie Yang, Min Cheng, Weijia Zhang, et al., Multifunctional Hydrated Deep Eutectic Electrolyte Enables Aqueous Zinc-Ion Batteries Operating across a Wide Temperature Range, ACS Appl. Energy Mater. (2026) https://pubs.acs.org/doi/abs/10.1021/acsaem.6c01316

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25940 Tingxia Yan, Chenxu He, Chi Li, Xinhua Ouyang, Sterically-extended asymmetric conjugated hole-selective layer for perovskite/silicon tandem solar cells, Nat. Commun. (2026) https://doi.org/10.1038/s41467-026-73656-2

25941 Shengjiao Song, Yilin Zhang, Ying Wang, et al., Experimental and theoretical studies on cellulose dissolution with pyridinium-based ionic liquids containing dihydroxyl group: cation type and alkyl chain length, Ionics (2026) https://link.springer.com/article/10.1007/s11581-026-07231-6

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25945 Kai Ma, Fan Liu, Hui-Na Ma, et al., Water-Triggered Structural Transformation in a Silver Chalcogenolate Cluster-Based MOF (SCC-MOF) Enables Visually Readable Trace Water Sensing, Adv. Mater. (2026) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adma.73504

25946 Yuan Xu, Huajun Zhang, Aoxin Guo, et al., Silylium Ion Enhanced Dual-Relay Glycosylation: Assembly of Tailor-Made Glycoconjugates, ACS Catal. (2026) https://pubs.acs.org/doi/abs/10.1021/acscatal.6c00547

25947 Yunyi Shang, Junqiang Hou, Mi Chao, et al., Blocking π-Conjugation via Fused Heteroatom Engineering for Narrowband Multi-Resonance PO/N TADF Emitters, ACS Appl. Mater. Interfaces (2026) https://pubs.acs.org/doi/abs/10.1021/acsami.6c06070

25948 Navaneeth Alanthata Govindan, Karthikeyan Subramani, Green-Synthesized Carbon Quantum Dots (CQDs): Integrated Spectroscopic and Computational Investigation of Bovine Serum Albumin (BSA) Binding Interaction, ACS Omega, 11, 30146 (2026) https://pubs.acs.org/doi/10.1021/acsomega.6c02603

25949 Maryam Ghotbi, Alejandro Aviles, Perla B. Balbuena, Exploring the Origins of Anti-Ambipolarity in BBL Polymer: Links to Redox Chemistry, Electronic Structure, and Structural Dynamics, Arxiv (2026) https://arxiv.org/pdf/2605.30270

25950 Jun Cheng, Songting Chen, Yi Wang, et al., Lewis Bases-Assisted Enhanced SERS for Ultra-Sensitive Detection of Pesticide Residues, Food Sci. Human Wellness, 16 (2027) https://www.sciopen.com/local/article_pdf/10.26599/FSHW.2026.9251037.pdf

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25952 An Ning, Lizhuo Mao, Bin Zhao, Marine upper-tropospheric rapid particle formation dominated by methanesulfonic acid, PNAS, 123, e2606521123 (2026) https://www.pnas.org/doi/abs/10.1073/pnas.2606521123

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25955 Bo Zhao, Alkaline Hydrolysis of Polychlorinated Polynitrobenzenes: Mechanistic Elucidation, Deprotonation Effects, and Environmental Implications, Dissertation of STEVENS INSTITUTE OF TECHNOLOGY (2026) https://www.proquest.com/openview/0f23b5c8f54b7f4605bc190d0b903e4c/1?pq-origsite=gscholar&cbl=18750&diss=y

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25957 Sandeep Dash, Computational Studies of Earth-Abundant Electrocatalysts for Carboxylation of Alkyl Chloride and Oxygen Reduction Reaction, Dissertation of State University of New York at Binghamton (2026) https://www.proquest.com/openview/f48a908bf3c296dcb82a875688634887/1?pq-origsite=gscholar&cbl=18750&diss=y

25958 Xiaodong Zhu, Yuchen Lei, Jie Yu, et al., Achieving 20.11% Efficiency Ternary Organic Solar Cells Based on a Novel Low-Crystallinity Non-Fused Ring Electron Acceptor, Adv. Funct. (2026) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adfm.76155

25959 Hai Zhong, Biao Zhao, Jianping Deng, Synergistic Chirality Transmission and Energy Transfer in Clusteroluminescent Cholesteric Cellulose Derivatives for Amplified Circularly Polarized Luminescence, Angew. Chem. (2026) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.3452883

25960 Ba Qin, Guotong Ding, Wanli Xing, Quantifying Structure–Property Relationships in Ferroelectric Polymers Toward High-Performance Soft Robots, Adv. Sci. (2026) https://advanced.onlinelibrary.wiley.com/doi/pdfdirect/10.1002/advs.75884

25961 Fatemeh Mollaamin, Materials modeling of Ge-based nanostructure through metalloid/metal group 13 adsorption compared to Li in ion batteries: monitoring density of states for structural, physical and electronic properties analysis, Acta. Chim. Asiana., 9, 795 (2026) https://aca.unram.ac.id/index.php/ACA/article/download/300/244

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25963 Xuewei Lang, Yuchang Wang, Jiaqi Zang, et al., Density, Viscosity, Thermodynamic and Excess Properties, and Intermolecular Interactions of a 1,3-Butanediol + 3-Diethylaminopropylamine Binary System for CO2 Absorption, J. Chem. Eng. Data (2026) https://pubs.acs.org/doi/abs/10.1021/acs.jced.5c00846

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25969 Oscar Coral, Cesar A. Mujica-Martinez, Alfredo Vázquez, C4 Functionalization of the Isoquinoline Core via Oxidative Radical Substitution, ChemistrySelect (2026) https://chemistry-europe.onlinelibrary.wiley.com/doi/pdf/10.1002/slct.73568

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25971 Lin Wen, Yuqing Li, Peng Li, Jie Ma, Unraveling the dual nature of covalent and electrostatic binding in americyl capture by a phenanthroline-based covalent organic framework (DAPhen), J. Chem. Phys., 164, 214102 (2026) https://doi.org/10.1063/5.0334299

25972 Lei Xia, Jing Zhang, Fang-Jing Liu, et al., Sustainable and Efficient Production of High-Density Liquid Fuel Precursors via the Aldol Condensation of Cycloalkanones Catalyzed by Modified Waste Eggshell-Derived CaO, ACS Sustainable Chem. Eng. (2026) https://pubs.acs.org/doi/full/10.1021/acssuschemeng.6c01496

25973 Integrated computational evaluation of flavonoids from Artemisia campestris L. as FLT3 inhibitors: molecular docking, dynamics, ADMET, DFT, and topological (ELF, LOL) insights, J. Mol. Model., 32, 207 (2026) https://link.springer.com/article/10.1007/s00894-026-06785-6

25974 M. Cruz-Sánchez, F. Gámez, C. Vega, V. M. Trejos, The role of charge distribution in the modeling of polyatomic ions: The nitrate anion case, J. Chem. Phys., 164, 214503 (2026) https://doi.org/10.1063/5.0329408

25975 Xingchuan Yang, Lei Fan, Kangfei Lu, et al., Solubility Determination of p-Chloronitrobenzene in Thirteen Solvents, Equation Correlation, Thermodynamic Analysis, Molecular Simulations, J. Solution Chem. (2026) https://link.springer.com/article/10.1007/s10953-026-01622-z

25976 Guangye Wu, Haifeng Tu, Zhicheng Wang, et al., Anion–Diluent Decoupled Solvation Chemistry in Ionic Liquid-Based Localized High-Concentration Electrolytes Toward High-Voltage Lithium Metal Batteries, Nano-Micro Lett., 18, 394 (2026) https://link.springer.com/article/10.1007/s40820-026-02242-4

25977 Jiajing Zhang, Yaqin Han, Junan Fang, et al., Unlocking Multi-Stimuli Synergistic Fluorescence Regulation via Strategic Ortho-Hydroxyl Engineering of Cyanostilbene Derivatives, Laser Photonics Rev. (2026) https://onlinelibrary.wiley.com/doi/abs/10.1002/lpor.71359

25978 Pingping Zhao, Baikang Dong, Xin Su, et al., Rational Fine-Tuning of the Multisite Synergy between SO2 and Ether-Rich Porous Ionic Liquids for Enhanced SO2 Capture, Energy Fuels (2026) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.6c01331

25979 Xuan An, Jie Wang, Hu Shi, et al., Harnessing Dynamic Noncovalent Heterojunctions for Efficient Red-Light-Driven Photocatalytic Hydrogen Evolution, ACS Catal. (2026) https://pubs.acs.org/doi/full/10.1021/acscatal.6c01204

25980 Bo Yang, Li Cui, Hefeng Yuan, et al., Anion-Regulated Lithium Isotope Separation with Crown Ethers Via Tuning Coordination Environments, Inorg. Chem. (2026) https://pubs.acs.org/doi/pdf/10.1021/acs.inorgchem.6c00979

25981 Renu Rani, Arzoo Gupta, Vikas D. Ghule, Srinivas Dharavath, Unveiling the potential of high-energy heat-resistant pyrazine, pyrimidine and pyridazine substituted tetranitrodibenzo-tetraazapentalene (TACOT) derivatives, J. Mol. Model., 32, 208 (2026) https://link.springer.com/article/10.1007/s00894-026-06793-6

25982 Zhenyu Zhang, Junxin Yi, Zhang Lin, et al., Nonconjugated Alkyl Chains in Ionic Molecular Rotor Fluorophores: An Effective Modulating Moiety for Amyloid-β Probes, Anal. Chem. (2026) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.6c00656

25983 E. M. Ahmed, M. A. Mottaleb, R. M. Mahfouz, The FT-IR Spectroscopic and Theoretical Studies of the Bentazon Molecule: A DFT Approach, Russ. J. Phys. Chem. B, 20, 451 (2026) https://link.springer.com/article/10.1134/S1990793126700089

25984 Fatemeh Mollaamin, Majid Monajjemi, Molecular Simulation of SnC Nanosensor for Transport of Soft Metal Cations (Li⁺, Na⁺, K⁺) across Biological Interfaces, Biointerf. Res. Appl. Chem., 16, 50 (2026) https://biointerfaceresearch.com/wp-content/uploads/2026/04/BRIAC162.050.pdf

25985 Yuanyuan Zhou, Song Li, Mechanistic exploration of Rauhut-Currier reactions between bromoenal and nitrovinylindole via NHC/sulfinate cooperative catalysis, Mol. Catal., 600, 116085 (2026) https://www.sciencedirect.com/science/article/abs/pii/S2468823126003846

25986 F. Mollaamin, M. Monajjemi, Physical, Electronic and Structural Properties of Graphitic Germanium Carbide (Anode Electrode) for Monovalent and Multivalent-Ions Batteries: First-Principles Dynamic Investigation, Russ. J. Phys. Chem. B, 20, 510 (2026) https://link.springer.com/article/10.1134/S1990793126700120

25987 Jun Tang, Hehuan Bai, Xiaoding Zhang, et al., Weak interactions in mixed symmetric and asymmetric self-assembled monolayers for perovskite solar cells: a classical molecular dynamic view, Phys. Chem. Chem. Phys. (2026) https://pubs.rsc.org/en/content/articlelanding/2026/cp/d6cp01293k/

25988 Pushpalatha S., Rajendran T.V., Palanivel C., et al., Design and Evaluation of Bi-Doped ZrO2/Cellulose Nanocomposites for Enhanced Photo Catalytic and Antibacterial Performance: Experimental and Theoretical Insights, BioNanoScience, 16, 399 (2026) https://link.springer.com/article/10.1007/s12668-026-02649-8

25989 Adlin D. Steffy, D. Arul Dhas, I. Hubert Joe, et al., Growth, spectroscopic, topological and optical characterizations on novel nonlinear optical single crystal creatininium 4-aminobenzenesulfonate, J. Mater. Sci., 37, 1232 (2026) https://link.springer.com/article/10.1007/s10854-026-17631-z

25990 Satish Bhusan Panda, Bhavika Kalal, Subesh Gharai, Surajit Maity, Spectroscopic characterization of UV-induced efficient CO2 binding via non-covalent N···C interactions in N-containing PAH molecules, Phys. Chem. Chem. Phys. (2026) https://pubs.rsc.org/en/content/articlelanding/2026/cp/d6cp01058j/

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25992 J. Subha, N. R. Sheela, P. Manikandan, A. Prabakaran, Quantum mechanical and pharmacological properties of a pyrazole derivative as a potential AKT inhibitor using structural, spectroscopic, and optoelectronic analysis, Spectrosc. Lett. (2026) https://www.tandfonline.com/doi/abs/10.1080/00387010.2026.2655987

25993 Emanuele Casali, Lucio Toma, Alessio Porta, Giuseppe Zanoni, Revisiting Stereocontrol through Ligand-Directed Non-Covalent Interactions in the Asymmetric Synthesis of Tetrahydrofuran Cores via Tsuji–Trost Asymmetric Allylic Alkylation, ACS Omega (2026) https://pubs.acs.org/doi/full/10.1021/acsomega.6c03343

25994 Chen-Hui Shu, Yi Zheng, Tao Lin, et al., Synthesis of single-layered fluorographdiyne nanosheets via selective on-surface 2D covalent polymerization, Arxiv (2026) https://arxiv.org/pdf/2606.00495

25995 Xuan Liu, Xinyang Chen, Heng Zhang, Shiling Yuan, Enhancement mechanisms of flavonoid-based enhancers: A sustainable strategy for drug delivery, Coll. Surf. A, 747, 140920 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0927775726014603

25996 Xuesi Li, Wei Sun, Jin Wen, Excited State Dynamics and Charge Transfer in Quinoidal Cyclopenta-dithiophene Derivative, Chin. J. Chem. Phys., 39, 256 (2026) https://www.cpsjournals.cn/data/article/cjcp/preview/pdf/10.1063/1674-0068/cjcp2409120.pdf

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25998 Jing Ma, Ziyan Yang, Yaxuan Du, et al., Tosylate-Based, Halogen-Free Ionic Liquids for Mild and Efficient Cycloaddition of CO2 to Propylene Oxide, ACS Sustainable Chem. Eng. (2026) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.6c00185

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26000 Mudeer Mubarak Merza, Aseel Hassan Qitan, Zainab Adel Omran, et al., Recyclable graphene oxide nanoadsorbents for the removal of hormone-disrupting pollutants: a DFT investigation of BPA and atrazine, J. Mol. Model., 32, 213 (2026) https://link.springer.com/article/10.1007/s00894-026-06790-9

26001 Zhimei Tian, Detian Song, Jingzhe Sun, et al., Density functional theory on the structures and adsorption properties of CuxAgyAuz (x + y + z = 7, x, y, z > 0) and monometallic Cu7, Ag7, and Au7 clusters, J. Mol. Model., 32, 214 (2026) https://link.springer.com/article/10.1007/s00894-026-06783-8

26002 Aswathy Jayaprakash, Anna Jose, Jayasree Elambalassery, Capture and Complexation of Carbon Monoxide Using NHC and Its Boron Analogs: A Computational Study, Phys. Chem. Chem. Phys. (2026) https://pubs.rsc.org/en/content/articlehtml/2026/cp/d6cp00474a

26003 Chong Chang, Jianxing Song, Jiayu Yang, et al., Methylation-enhanced fluorescent dyes for highly sensitive detection of hypochlorous acid and biological imaging, Analyst (2026) https://pubs.rsc.org/en/content/articlelanding/2026/an/d6an00445h/unauth

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26005 Gaoyan Lan, Kaibang Chen, Borui Zhang, et al., Conformation-Engineered B←N Macrocycles: A New Paradigm for Metal-Free Photocatalytic H2O2 Production, Chin. J. Chem. (2026) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.70636

26006 Kaiwen Wu, Dan Liu, Bo Wu, et al., Synergistically Enhancing Room-Temperature Phosphorescence, Circularly Polarized Luminescence, and Stimuli Responsiveness through Luminophore-Polymer Interaction Engineering, ChemRxiv (2026) https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15004269/v1

26007 Qing Liu, Meiru Liu, Zimeng Tao, et al., Systematic Cocrystal Exploration with a Methylation Homologue Series: Diclofenac with Glycine, Sarcosine, N,N-Dimethylglycine, and Betaine, Cryst. Growth Des. (2026) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.6c00241

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26009 Richa Khatiwada, Sunil Kumar, Pengfei Li, Advancing Cation–π Interaction Modeling: Development of Novel Force Field Models, ChemRxiv (2026) https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15004290/v1

26010 Hiram Pérez, Isostructurality and energetics of competitive C–H⋯π interactions in adamantane-benzoate hybrids: a computational ADME study, RSC Adv., 16, 29280 (2026) https://pubs.rsc.org/en/content/articlelanding/2026/ra/d6ra01672c

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26013 Wenhui Xue, Xin Wang, Penghui Xia, et al., An AIE-ESIPT ratiometric fluorescent probe for Zn2+: from versatile detection in solutions, food, and Chinese herbal medicines to bioimaging applications, Microchem. J., 227, 118576 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0026265X26017789

26014 Ningxin Feng, Yuzhu Wang, Zhenbao Jia, Mingqi Liu, An N-terminal N34S mutation in Thermomonospora fusca xylanase A catalytic domain reduces susceptibility to OsXIP: Experimental and computational insights, Mol. Catal., 600, 116081 (2026) https://www.sciencedirect.com/science/article/abs/pii/S2468823126003809

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26016 Yichi Zhang, Farshad Shiri, Jun Yang, Augmented Roothaan-Hall Hessian Applied to Spin-Restricted Open-Shell Density-Functional Theory, Arxiv (2026) https://arxiv.org/pdf/2606.03709

26017 Shuqi Zhang, Xin Shi, Jinghan Zhang, et al., Two NDI-Based Multi-Stimuli-Responsive Coordination Polymers: Photo-Electro-Thermochromism, Detection of Amines/Antibiotics, and Applications in Message Encryption and Anticounterfeiting, Inorg. Chem. (2026) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.6c01652

26018 Shima Shabani & Rahim Ghadari, Optoelectronic performance of diphenylamine-helicene derivatives as hole transport materials in perovskite solar cells: a DFT/TD-DFT study, Sci. Rep. (2026) https://doi.org/10.1038/s41598-026-54954-7

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26020 Peng Zhang, Zhonglin Tang, Yuqin Chu, et al., Mechanism of external electric field modulating thermal decomposition of diphenyl azidophosphate: thermal safety assessment targeting electrostatic hazard risk, J. Mol. Model., 32, 215 (2026) https://link.springer.com/article/10.1007/s00894-026-06799-0

26021 Yujing Sun, Yangfeng Peng, Tianzhong Tong, et al., Resolution of Tryptophan Ethyl Ester by Forming Diastereomeric Salts With Di-p-Toluoyl-L-Tartaric Acid, Chirality, 38, e70108 (2026) https://onlinelibrary.wiley.com/doi/abs/10.1002/chir.70108

26022 J. D. Marlin Leena, S. Stella Mary, P. Sangeetha, et al., Spectroscopic and electronic profiling of 2-amino-5-bromo-3-methylpyridine: a promising scaffold against anticancer activity, Spectrosc. Lett. (2026) https://www.tandfonline.com/doi/abs/10.1080/00387010.2026.2676004

26023 Francis Thomas, Renjith Thomas, Detailed analysis of microlevel recognition via non-covalent interactions between the amino acids (glycine, histidine, isoleucine, and leucine) and some protic solvents, Comput. Theor. Chem., 1263, 115901 (2026) https://www.sciencedirect.com/science/article/abs/pii/S2210271X26002458

26024 Can Wang, Jie Li, Jiyang Zhang, et al., New salts of three CDK4/6 inhibitors with salicylic acid: Structural characterization, solubility improvement, and in vitro antitumor evaluation, J. Mol. Struct. (2026) https://www.sciencedirect.com/science/article/abs/pii/S0022286026014882

26025 Masiyappan Karuppusamy, Pandiyan Sivasakthi, Pralok Kumar Samanta, et al., Optimizing triazine-based thermally activated delayed fluorescence molecules for enhanced organic light-emitting diode applications, Phys. Chem. Chem. Phys. (2026) https://pubs.rsc.org/en/content/articlelanding/2026/cp/d6cp00515b/

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