Results 81 to 90 of about 166,181 (310)
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
DFT and Thermodynamics Calculations of Surface Cation Release in LiCoO2
, 2019 When exposed to environmental conditions, LCO can release Co cations, a known toxicant. In this study, we build on previous work (Bennett et al., Environ. Sci. Technol., 52, 5792-5802, 2018, Bennett et al., Inorg.
Diamond T., Jones +8 more
core +1 more source
Recent technique developments and applications of solid state NMR in characterising inorganic materials [PDF]
, 2010 A broad overview is given of some key recent developments in solid state NMR techniques that have driven enhanced applications to inorganic materials science. Reference is made to advances in hardware, pulse sequences and associated computational methods
Smith, Mark E. +3 more
core +1 more source
Theoretical and experimental investigation of magnetotransport in iron chalcogenides
Science and Technology of Advanced Materials, 2012 We explore the electronic, transport and thermoelectric properties of Fe1+ySexTe1−x compounds to clarify the mechanisms of superconductivity in Fe-based compounds.
Federico Caglieris, Fabio Ricci, Gianrico Lamura, Albert Martinelli, A Palenzona, Ilaria Pallecchi, Alberto Sala, Gianni Profeta and Marina Putti
doaj +1 more source
Calculations of Mössbauer parameters in solids by DFT bandstructure calculations
Journal of Physics: Conference Series, 2010 A short introduction to periodic bandstructure methods suitable for the calculation of Mossbauer parameters is presented. These methods are based on density functional theory (because we want to treat big and complicated systems) and must be accurate not only in the bonding region (like pseudopotential approaches), but also near the atomic nuclei since
openaire +1 more source
Advanced Functional Materials, Volume 36, Issue 43, 29 May 2026.A pore tuning strategy to amplify the multi‐site MOF‐SO2 interactions is proposed to achieve an enhanced trace SO2 capture and chemiresistive sensing in highly stable isostructural DMOFs by annelating benzene rings. This work provides a facile strategy to achieve tailor‐made stable MOF materials for specific multifunctional applications.
Shanghua Xing +9 more
wiley +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
Phase Stability in U-6Nb Alloy Doped with Ti from the First Principles Theory
Applied Sciences, 2020 First-principles calculations within the density-functional-theory (DFT) approach are conducted in order to explore and explain the effect of small amounts of titanium on phase stability in the U-6Nb alloy.
Alexander Landa +2 more
doaj +1 more source
Advanced Functional Materials, Volume 36, Issue 43, 29 May 2026.This study investigates H4TBAPy‐based metal–organic frameworks (MOFs) ‐ NU‐1000, NU‐901, SrTBAPy, and BaTBAPy ‐ for multiphoton absorption (MPA) performance. It observes topology‐dependent variations in the 2PA cross‐section, with BaTBAPy exhibiting the highest activity.
Simon N. Deger +10 more
wiley +1 more source
Best Practice DFT Protocols for Basic Molecular Computational Chemistry
, 2022 Nowadays, many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties.
Markus, Bursch +3 more
core +1 more source