MoleculesThe molecular mechanism of the formation of 1,3-diaryl-5-nitropyrazoles via a CHCl3-elimination reaction was investigated using ωB97xD/6-31+G(d,p) (PCM) calculations. It was found that, regardless of the polarity of the reaction environment or the nature
Karolina Kula, Radomir Jasiński
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Correlated electronic structures and the phase diagram of hydrocarbon-based superconductors
New Journal of Physics, 2013 We have investigated correlated electronic structures and the phase diagram of electron-doped hydrocarbon molecular solids, based on the dynamical mean-field theory.
Minjae Kim +3 more
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Advanced Functional Materials, EarlyView.A soft, dual‐channel hydrogel patch enables simultaneous detection of wound temperature and strain by integrating ion‐diffusion‐mediated thermoelectric and resistive sensing. The conformal design maintains stable performance during motion, capturing subtle inflammatory and mechanical changes for continuous wound monitoring.
Yu Fang +7 more
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Discontinuous Behavior of the Pauli Potential in Density Functional Theory as a Function of the Electron Number [PDF]
, 2019 The Pauli potential is an essential quantity in orbital-free density-functional theory (DFT) and in the exact electron factorization (EEF) method for many-electron systems.
Axel, Schild, Eli, Kraisler
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Structure and electronic properties of substitutionally doped Cycloheptane molecule using DFT
Results in Physics, 2016 A density functional theory (DFT) has been carried out of the calculation molecular structure of Cycloheptane molecule (C7H14) with Gaussian 09 and Gaussian view 5.08 programs.
Rajaa K. Mohammad +3 more
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Bio‐Inspired Synthesis of Macroporous Single Crystal Particles as Scattering Agents
Advanced Functional Materials, EarlyView.A general strategy is presented that delivers unique, single‐crystal microparticles that combine submicron macroporosity and uniform particle shapes. A bioinspired approach is used to occlude three distinct types of additives – polystyrene microspheres, polymer vesicles and amino acids – within calcite single crystals, and subsequent thermal annealing ...
Stephanie E. Foster +11 more
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Electrospun Wood‐Derived Biopolymers as Electrodes in Electrochemical Energy Storage Technologies
Advanced Functional Materials, EarlyView.Electrospinning transforms wood‐derived cellulose and lignin into architecturally defined, binder‐free carbon electrodes with tuneable porosity and functionality. This review shows how fibre design enables decoupled charge and mass transport, enhancing performance across battery systems, while identifying key challenges in spinnability, scalability ...
Michael W. Thielke +3 more
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A Molecular Electron Density Theory Study of the Domino Reaction of N-Phenyl Iminoboranes with Benzaldehyde Yielding Fused Bicyclic Compounds. [PDF]
Molecules, 2023 Domingo LR +2 more
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Ionic Precursors Transformed Into Vinyl Acetate Synthesis Catalyst via Reaction‐Driven Restructuring
Advanced Functional Materials, EarlyView.This work demonstrates that a simple physical mixture of Pd and Au ionic precursors, KOAc promoter, and SiO2 support can transform into a highly active vinyl acetate synthesis catalyst through reaction‐driven restructuring. The results highlight reaction‐induced restructuring as an innovative and sustainable catalyst design strategy.
Byeong Jun Cha +11 more
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Electron Transfer At Metal/Molecule Interface
Ibn Al-Haitham Journal for Pure and Applied Sciences, 2017 Theoretically description of the electron transfer of the electron transfer of met/mol has been investigated in this work according to the quantum theory.
Hadi J. M. Al-Agealy, Mohammed Z. Fadhil
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