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- Defect-engineered BT-based ceramics: correlating phase coexistence, electrocaloric response and energy storage performance via Fe and Mn substitution.
- A multifactorial DFT study of acceptor-tailored carbazole-based dyes with potential relevance to indoor DSSCs.
- Multi-component self-assembled trithiocyanurato-bridged manganese(i)- and rhenium(i)-based diverse shaped tri- and hexanuclear metallacages.
- A novel foam-board-based plasmonic chemosensor towards specific recognition of formaldehyde and acetaldehyde using silver nanoprism reinforced by 1,10-phenanthroline and d-penicillamine: construction of a miniaturized optical device by 3D printer towards rapid pharmaceutical analysis.
- Surfactant-free electrochemical synthesis of layered Ag/Au bimetallic nanostructures as SERS platforms with DFT insights into their interfacial charge transfer mechanism.
- Methylcyclohexane-assisted polypropylene upcycling over PtRu/Al₂O₃ via tandem dehydrogenation-hydrogenolysis.
- Cobalt induced electronic and defect structure modulation in nickel iron layered double hydroxides for electrochemical, photo-electrochemical and photocatalytic water splitting.
- Visible-light-mediated synthetic approaches towards thiazoles: needs, recent advances, and future perspectives.
- Non-linear pyroelectric energy harvesting with commercial multilayer capacitors.
- Solubility parameters of enzymatic hydrolysis lignin: a comparative study of inverse gas chromatography and Hansen solubility sphere.
- A reversible indole-based colorimetric chemosensor for Cu²⁺: implications for smartphone-integrated sensing, logic gate experiments, environmental and biological applications.
- Efficient removal of biological contaminants from microbially reduced graphene oxide via a TRIzol-based protocol.
- Elucidating the active site on PdPt nanocatalysts supported by MoS2-x for the hydrogen evolution reaction.
- Development of 7-hydroxy-4-methylcoumarin-cyanoacrylate hybrids with antiproliferative activity against breast cancer cells: from molecular design to in vivo validation.
- Organometallic complexes as donors and non-fullerene acceptors for organic solar cells: DFT-guided design, structure-property relationships, and future directions.
- DICTO Janus c/h Pyrochlore
- Continuous Representation Theory of the Hierarchical Equations of Motion
- Where the Error Lives: Spectral Representations of Learned Kohn-Sham Hamiltonians
- On-the-fly Estimation of Quantum-Corrected Thermodynamics in LAMMPS
- StudDFT: A quantum chemistry program for educational and research purposes
- Multireference Second-Order Perturbation Theories Based on Iterative Configuration Interaction with Selection
- Machine Learning Hamiltonians with Polarizations for Heterogeneous Systems
- Where Does the Anion-Redox Hole Go? Reliability of Open-Shell Projection-Based Embedding for Li-Rich Cathodes, from DFT Environments to Quantum Solvers
- Integer electron-count cuts in variational second-order reduced-density-matrix theory. I. Molecular dissociation with fixed real-space and orbital partitions
- Human Language Shapes the Emerging Physical Reasoning in Large Language Models