Results 121 to 130 of about 672,138 (280)
Computational Chemistry Column: What is Computational Chemistry? A Tentative Answer
CHIMIA, 1992 J. Weber, H. Huber, H. P. Weber
doaj +2 more sources
An Experimental High‐Throughput Approach for the Screening of Hard Magnet Materials
Advanced Engineering Materials, EarlyView.An entire workflow for the high‐throughput characterization and analysis of compositionally graded magnetic films is presented. Characterization protocols, data management tools and data analysis approaches are illustrated with test case Sm(Fe, V)12 based films.
William Rigaut +16 more
wiley +1 more source
Recent updates in click and computational chemistry for drug discovery and development. [PDF]
Front Chem, 2023 Cai JH +6 more
europepmc +1 more source
Advanced Engineering Materials, EarlyView.Coarse‐grained (left) and atomistic (right) models of the shape memory polymer ESTANE ETE 75DT3 are shown schematically. The two representations bridge molecular detail and mesoscopic description. Both models capture shape memory behavior, linking segmental mobility and conformational relaxation of anisotropic chains to macroscopic recovery, and ...
Fathollah Varnik
wiley +1 more source
Advanced Engineering Materials, EarlyView.Composite Ti–6Al–4V–epoxy lattice structures are additively manufactured and epoxy infiltrated for cyclic loading. At low lattice volume fractions, hybridization produces synergistic gains in stiffness and energy dissipation. At higher volume fractions, synergy diminishes, although composites still exceed metallic lattices in specific energy ...
Joey Tallon +3 more
wiley +1 more source
The Mechanism of Biochemical NO-Sensing: Insights from Computational Chemistry. [PDF]
Chemistry, 2022 Rozza AM +4 more
europepmc +1 more source
Advanced Functional Materials, EarlyView.In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund +6 more
wiley +1 more source