Ultrasound-assisted synthesis of benzazole-based imidate derivatives: a DFT investigation of the thermodynamic stability and electronic properties of the synthesized products. [PDF]
RSC AdvAhmadi Y, Nematpour M, Qasemnazhand M.
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Emergence of a Hexagonal Fe2S2 Single Layer Without a Bulk Counterpart via Phase Transformation
Advanced Functional Materials, EarlyView.Upon annealing, single‐layer Mackinawite iron sulfide transforms into a previously unknown hexagonal Fe2S2${\rm Fe}_2{\rm S}_2$ phase with β$\beta$‐CuI structure. STM, LEED, and first‐principles calculations identify the structure and show that electronic correlations and magnetic order are important for its stability.
Affan Safeer +10 more
wiley +1 more source
Lyapunov Thermodynamic Stability of the Evolution of Conservatively Perturbed Chemical Equilibrium. [PDF]
Entropy (Basel)Bhalekar AA, Tangde VM, Andresen B.
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Advanced Functional Materials, EarlyView.The APTES linker establishes a permanent interfacial dipole, reducing the work function of n‐GaN from 3.55 to 3.29 eV. This strengthens the built‐in electric field, significantly accelerating hole extraction to drive the oxygen evolution reaction (OER). Ultimately, this tailored charge‐separation architecture achieves a remarkable 4.78‐fold enhancement
Jeong‐Kyun Oh +15 more
wiley +1 more source
Exceptional Electro‐Optic Coefficient Unlocked via Polarization Swaying in KNbO3 Thin Films
Advanced Functional Materials, EarlyView.We present the largest reported electro‐optic response in any material to date, guided by a new design principle that exploits ultralow coercive field polarization swaying enabled by low‐symmetry ferroelectric phases in monoclinic KNbO3 thin films for energy‐efficient classical and quantum photonic integrated circuits. ABSTRACT The electro‐optic effect
Sankalpa Hazra +11 more
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Relative stability of chlorthalidone (CTD) Forms I and II: integrated experimental and theoretical insights into the superior thermodynamic stability of CTD-I driven by intra- and intermolecular interactions. [PDF]
J Mol ModelSingaravel N +6 more
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Architectural digest: Thermodynamic stability and domain structure of a consensus monomeric globin. [PDF]
Biophys J, 2023 Martinez Grundman JE +2 more
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Beyond Primary Nucleation: Molecular Basis of Peptide Crystal Secondary Nucleation at Soft Interface
Advanced Functional Materials, EarlyView.High spatiotemporal‐resolution atomic force microscopy directly resolved peptide secondary nucleation (SN) and growth characteristics and mechanisms on HOPG. The landscape of peptide nucleation sites, growth dynamics, molecular‐scale structures, phase transitions, and cross‐seeding processes were realized.
Linhao Sun +2 more
wiley +1 more source