Does Koopmans’ Paradigm for 1-Electron Oxidation Always Hold? Breakdown of IP/E\u3csub\u3eox\u3c/sub\u3e Relationship for \u3cem\u3ep\u3c/em\u3e-Hydroquinone Ethers and the Role of Methoxy Group Rotation [PDF]
, 2016 Koopmans’ paradigm states that electron loss occurs from HOMO, thus forming the basis for the observed linear relationships between HOMO/IP, HOMO/Eox, and IP/Eox.
Boddeda, Anitha +3 more
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Creating Ti–Fe α/β Alloys by Diffusion‐Driven Solid‐State Processing
Advanced Engineering Materials, EarlyView.This study proposes making alloys containing fast diffusing elements that are difficult to produce by ingot metallurgy, by diffusion‐driven solid‐state HIP processing of elemental powders and low‐temperature homogenisation. Here, novel Fe‐Ti α–β alloys are formed having fine α–β lamellae, a small β prior grain size without significant intermetallics ...
Jiaqi Xu +10 more
wiley +1 more source
Crystal Structure and Thermal Studies of Coordination Compounds
Crystals, 2020 In recent decades, coordination compounds have been of great interest, thanks to their fascinating structures and functional properties [...]
Agata Bartyzel +2 more
doaj +1 more source
Is Captain Kirk a natural blonde? Do X-ray crystallographers dream of electron clouds? Comparing model-based inferences in science with fiction [PDF]
, 2018 Scientific models share one central characteristic with fiction: their relation to the physical world is ambiguous. It is often unclear whether an element in a model represents something in the world or presents an artifact of model building.
Barwich, Ann-Sophie
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Atomic electron tomography in three and four dimensions [PDF]
, 2020 Atomic electron tomography (AET) has become a powerful tool for atomic-scale structural characterization in three and four dimensions. It provides the ability to correlate structures and properties of materials at the single-atom level.
Ercius, P, Miao, J, Yang, Y, Zhou, J
core
Advanced Engineering Materials, EarlyView.Phase‐field simulations coupled with dislocation‐density‐based crystal plasticity modeling reproduce γ′ rafting behavior in single‐crystal Ni‐based superalloys under varied loading conditions. The model captures both macroscopic creep and microscopic morphology evolution, with results matching high‐temperature creep experiments.
Micheal Younan +5 more
wiley +1 more source
Lectin ligands: New insights into their conformations and their dynamic behavior and the discovery of conformer selection by lectins [PDF]
, 1998 The mysteries of the functions of complex glycoconjugates have enthralled scientists over decades. Theoretical considerations have ascribed an enormous capacity to store information to oligosaccharides, In the interplay with lectins sugar-code words of ...
Bovin, N. V. +11 more
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Isolation of kinetically-stabilised diarylchalcogenide radical cations
Communications ChemistryChalcogenide radical cations [R2E]•+ (E = S, Se, Te) are commonly short-lived intermediates of fundamental interest. Sulfide radical cations in particular are associated in vivo with oxidative stress and neuropathological processes.
Pascal Komorr +7 more
doaj +1 more source
CONCEITOS EM CRISTALOGRAFIA ESTRUTUAL: UMA ABORDAGEM COMPREENSIVA DA LEI DE BRAGG E DO FATOR DE ESTRUTURA [PDF]
Química NovaIt is not uncommon that as a chemistry course progresses, along with the deepening of the content studied, the tendency of not carefully revisiting the foundations of the concepts covered and deepened also increases. The understanding of the structure of
Rafael P. Machado +1 more
doaj +1 more source
Electron Transfer Prompted Ejection of a Tightly Bound K\u3csup\u3e+\u3c/sup\u3e from the Ethereal Cavity of a Hexaarylbenzene-Based Receptor [PDF]
, 2007 Synthesis of a pair of rotamers (9u/9s) of a hexaarylbenzene derivative containing six (cofacially arranged) electroactive 2,5-dimethoxytolyl groups is described.
Lindeman, Sergey V. +2 more
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