Results 61 to 70 of about 1,238,882 (296)
Advanced Engineering Materials, EarlyView.Near‐surface deuterium enrichment profiles for different microstructural types of TiAl after exposure at 700 °C in a heavy water‐containing environment. The deuterium levels are significantly higher than expected from natural occurrence, indicating that the heavy water dissociated during the exposure treatment and entered the specimens.
Jonathan D. H. Paul +5 more
wiley +1 more source
Enhancing Low‐Temperature Performance of Sodium‐Ion Batteries via Anion‐Solvent Interactions
Advanced Functional Materials, EarlyView.DOL is introduced into electrolytes as a co‐solvent, increasing slat solubility, ion conductivity, and the de‐solvent process, and forming an anion‐rich solvent shell due to its high interaction with anion. With the above virtues, the batteries using this electrolyte exhibit excellent cycling stability at low temperatures. Abstract Sodium‐ion batteries
Cheng Zheng +7 more
wiley +1 more source
JDFTx: Software for joint density-functional theory
SoftwareX, 2017 Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science.
Ravishankar Sundararaman +5 more
doaj +1 more source
, 2019 The mixed-reference spin–flip time-dependent density functional theory (MRSF-TD-DFT) method eliminates the erroneous spin contamination of the SF-TD-DFT methodology, while retaining the conceptual and practical simplicity of the latter.
Seunghoon Lee (201604) +7 more
core +1 more source
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
wiley +1 more source
Stability-Ranking of Crystalline Ice Polymorphs Using Density-Functional Theory
Crystals, 2020 In this work, we consider low-enthalpy polymorphs of ice, predicted previously using a modified basin-hopping algorithm for crystal-structure prediction with the TIP4P empirical potential at three pressures (0, 4 and 8 kbar). We compare and (re)-rank the
Pralok K. Samanta +2 more
doaj +1 more source
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
wiley +1 more source
Chitin‐Derived Carbon‐Metal Functional Materials
Advanced Functional Materials, EarlyView.Functional carbon materials are synthesized from combination of biopolymer (chitin) and iron precursors. The resultant material exhibits superior surface area and adsorptive properties compared to carbon materials synthesized directly from pure chitin.
Herry Fang +7 more
wiley +1 more source
Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy
Computation, 2019 We briefly present some of the most modern and outstanding non-conventional density-functional theory (DFT) methods, which have largely broadened the field of applications with respect to more traditional calculations.
E. San-Fabián, J. C. Sancho-García
doaj +1 more source
Advanced Functional Materials, EarlyView.A gradient‐engineered all‐paper sensor is fabricated by integrating MXene and in situ grown AgNPs within hierarchical cellulose networks. The device breaks the sensitivity–detection range trade‐off through cascaded conductive pathways, enabling ultrahigh pressure sensitivity, humidity–pressure decoupled dual‐mode sensing, and outstanding EMI shielding,
Ao Li +7 more
wiley +1 more source