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Ion‐Dipole Chemistry Drives Rapid Evolution of Li Ions Solvation Sheath in Low‐Temperature Li Batteries

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Rapid electron transfer via dynamic coordinative interaction boosts quantum efficiency for photocatalytic CO2 reduction

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Thermochromic aggregation-induced dual phosphorescence via temperature-dependent sp3-linked donor-acceptor electronic coupling

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Phase Evolution on the Hydrogen Adsorption Kinetics of NiFe‐Based Heterogeneous Catalysts for Efficient Water Electrolysis

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Synergistic Adsorption-Photocatalysis for Dyes Removal by a Novel Biochar–Based Z-Scheme Heterojunction BC/2ZIS/WO3: Mechanistic Investigation and Degradation Pathways

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Enhanced metallicity boosts hydrogen evolution capability of dual-bimetallic Ni–Fe nitride nanoparticles

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Red-light excited efficient metal-free near-infrared room-temperature phosphorescent films

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The role of the long‐range exchange corrections in the description of electron delocalization in aromatic species

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An Ionic Cluster Strategy for Performance Improvements and Product Morphology Control in Metal-Catalyzed Olefin–Polar Monomer Copolymerization

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Low-temperature and high-voltage lithium-ion battery enabled by localized high-concentration carboxylate electrolytes

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Achieving Adaptive Aromaticity in Cyclo[10]carbon by Screening Cyclo[n]carbon (n=8−24)

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Global Aromaticity in Macrocyclic Cyclopenta‐Fused Tetraphenanthrenylene Tetraradicaloid and Its Charged Species

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A new perspective on quantifying electron localization and delocalization in molecular systems

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Novel Dibenzofulvene‐Based NIR‐II Emission Phototheranostic Agent with an 82.6% Photothermal Conversion Efficiency for Photothermal Therapy

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Ultrahigh-printing-speed photoresists for additive manufacturing

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New deep eutectic solvent based superparamagnetic nanofluid for determination of perfluoroalkyl substances in edible oils

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A Class of Activatable NIR‐II Photoacoustic Dyes for High‐Contrast Bioimaging

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Stability Mechanism of Menthol and Fatty Acid Based Hydrophobic Eutectic Solvents: Insights from Nonbonded Interactions

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Influence of atmospheric conditions on the role of trifluoroacetic acid in atmospheric sulfuric acid–dimethylamine nucleation

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EnzyHTP: A High-Throughput Computational Platform for Enzyme Modeling

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Effective removal of Pb (II) from wastewater by zinc-iron bimetallic oxide-modified walnut shell biochar: A combined experimental and DFT calculation approach

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Pyrolysis mechanism law of β-O-4 lignin dimer model compounds: A density functional theory study

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Gain-of-Function SHP2 E76Q Mutant Rescuing Autoinhibition Mechanism Associated with Juvenile Myelomonocytic Leukemia

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Odd-Number Cyclo[n]Carbons Sustaining Alternating Aromaticity

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Ce(Ⅲ) activates peroxymonosulfate for the degradation of substituted PAHs

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Stabilized N coordinated Cu site in catalytic ozonation: The efficient generation of OH induced by surface hydroxyl groups based on the Lewis acid site

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Harnessing fluoroacetate dehalogenase for defluorination of fluorocarboxylic acids: in silico and in vitro approach

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Aromaticity in Isoelectronic Analogues of Benzene, Carborazine and Borazine, from Electronic Structure and Magnetic Property

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Extraction of phenols from bio-oil aqueous fraction by hydrophobic ionic liquids

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Construction of Through‐Space Charge‐Transfer Nanoparticles for Facilely Realizing High‐Performance NIR‐II Cancer Phototheranostics

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Impacts of key preparation factors on polymerization and flocculation performance of polyferric silicate sulfate (PFSiS)

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Emergence of a proton exchange-based isomerization and lactonization mechanism in the plant coumarin synthase COSY

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Triplet-State Structures, Energies, and Antiaromaticity of BN Analogues of Benzene and Their Benzo-Fused Derivatives

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Extraction and interaction insights for enhanced separation of phenolic compounds from model coal tar using a hydroxyl-functionalized ionic liquid

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A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions.

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EnzyHTP Computational Directed Evolution with Adaptive Resource Allocation

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Quasi-Hydrophobic Deep Eutectic Solvents for Simultaneous Automated Determination of Polar and Non-Polar Dyes in Food Products

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Side Chain Phenyl Isomerization‐Induced Spatial Conjugation for Achieving Efficient Near‐Infrared II Phototheranostic Agents

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A Straightforward Route to Aromatic Excited States in Molecular Motors that Improves Photochemical Efficiency

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Decomposition mechanism of thiophene compounds in heavy oil under supercritical water

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Structural framework for the understanding spectroscopic and functional signatures of the cyanobacterial Orange Carotenoid Protein families

Sluchanko, N. N., Maksimov, E. G., Slonimskiy, Y. B., Varfolomeeva, L. A., Bukhanko, A. Y., Egorkin, N. A., Tsoraev, G. V., Khrenova, M. G., Ge, B., Qin, S., et al. (2024) · International Journal of Biological Macromolecules · doi:10.1016/j.ijbiomac.2023.127874 · Cited by 18

Triplet State Baird Aromaticity in Macrocycles: Scope, Limitations, and Complications

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Aromaticity and Antiaromaticity: How to Define Them

Baranac-Stojanović, M. (2025) · Chemistry · doi:10.3390/chemistry7040127 · Cited by 14

Singlet/Triplet State Anti/Aromaticity of CyclopentadienylCation: Sensitivity to Substituent Effect

Stojanović, M., Aleksić, J., & Baranac-Stojanović, M. (2021) · Chemistry · doi:10.3390/chemistry3030055 · Cited by 13

Does aromaticity account for an enhanced thermodynamic stability? The case of monosubstituted azaborines and the stereoelectronic chameleonism of the NH 2 group

Baranac-Stojanović, M., & Stojanović, M. (2019) · Physical Chemistry Chemical Physics · doi:10.1039/c9cp01011d · Cited by 12

Nanoscale Gambogic Acid Liposomes for NIR-II Photoacoustic Imaging and Photothermal-Chemo Tumor Therapy

Yang, Y., Chen, K., He, X., Han, H., Li, L., Li, M., & Shen, Q. (2024) · ACS Applied Nano Materials · doi:10.1021/acsanm.4c02918 · Cited by 12

(Anti)aromaticity of Cyclo[2 n]Carbons (n = 3–12)

Baranac‐Stojanović, M. (2025) · Chemistry – An Asian Journal · doi:10.1002/asia.202500295 · Cited by 11

Functional group influence on uranyl ion adsorption by L-cysteine-grafted graphene oxide: A theoretical study

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A joint action of coordination, hydrogen and tetrel bonds toward a new 2D coordination polymer of lead(II) perchlorate and N'-isonicotinoylpyrazine-2-carbohydrazonamide

Mahmoudi, G., Garcia-Santos, I., Safin, D. A., Fernández-Vazquez, R., Eftekhari-sis, B., Gomila, R. M., & Frontera, A. (2025) · Inorganic Chemistry Communications · doi:10.1016/j.inoche.2025.113914 · Cited by 10

Explaining the interaction of mangiferin with MMP-9 and NF-ƙβ: a computational study

Gálvez-Rodríguez, A., Ferino-Pérez, A., Rodríguez-Riera, Z., Rodeiro Guerra, I., Řeha, D., Minofar, B., & Jáuregui-Haza, U. J. (2022) · Journal of Molecular Modeling · doi:10.1007/s00894-022-05260-2 · Cited by 9

Aromaticity of six-membered nitro energetic compounds through molecular electrostatic potential, magnetic, electronic delocalization and reactivity-based indices

Kenouche, S., Bachir, N., Bouchal, W., & Martínez-Araya, J. I. (2024) · Journal of Molecular Graphics and Modelling · doi:10.1016/j.jmgm.2024.108728 · Cited by 8

Aromatic nature of neutral and dianionic 1,4-diaza-2,3,5,6-tetraborinine derivatives

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A theoretical study on application of BN/CC isosterism to modify topology of coronene aromaticity and HOMO–LUMO energy gaps

Baranac-Stojanović, M., Stojanović, M., & Aleksić, J. (2024) · New Journal of Chemistry · doi:10.1039/d4nj01526f · Cited by 5

Accelerating materials discovery via AI-Agent integration of large language models and simulation tools

Wang, X., Zeng, Q., Xu, D.-H., Zhang, L., Jiang, G., & Yang, M. (2026) · Journal of Materials Informatics · doi:10.20517/jmi.2025.69 · Cited by 2

In silico evaluation of new mangiferin-based Positron Emission Tomography radiopharmaceuticals through the inhibition of metalloproteinase-9

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Harnessing on-demand homo- and heterogeneous topological rearrangement for solid-state reprocessing of dynamic crosslinked polyurethane foams

Wang, J., Wu, P. H., Huang, C. J., Li, Y. Q., & You, Y. (2026) · European Polymer Journal · doi:10.1016/j.eurpolymj.2026.114706 · Cited by 1

Size Effects on Aromaticity in Cyclo[ n ]Carbons: From Global π Delocalization to the Evolution of Double‐π (Anti)aromaticity

Sun, L., Zuo, G., Sun, M., & Zheng, Y. (2026) · International Journal of Quantum Chemistry · doi:10.1002/qua.70192