Results 271 to 280 of about 827,605 (367)
Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: Application to polycyclic aromatic hydrocarbons [PDF]
, 2007 Miguel A. L. Marques +4 more
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Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics. [PDF]
J Phys Chem Lett, 2020 Peters LDM, Kussmann J, Ochsenfeld C.
europepmc +1 more source
Advanced Engineering Materials, EarlyView.The role of various alloying elements in face‐centered cubic aluminum on the barrier of a Shockley partial dislocation during its motion is presented. The study aims to understand how alloying atoms such as Mg, Si, and Zr affect the energy landscape for dislocation motion, thus influencing the solid solution hardening and softening in aluminum, which ...
Inna Plyushchay +3 more
wiley +1 more source
Time-dependent density functional theory: Derivation of gradient-corrected dynamical exchange-correlational potentials [PDF]
, 2007 Jianmin Tao +2 more
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Advanced Engineering Materials, EarlyView.This review explores wafer bonding technologies, covering wafer preparation, activation methods, and bonding mechanisms. It compares direct and indirect bonding, highlights recent advancements and future trends, and examines applications in 3D integration and packaging.
Abdul Ahad Khan +5 more
wiley +1 more source
Advanced Engineering Materials, EarlyView.This study designs Ta–Mo–Cr–Ti–Al refractory high‐entropy alloys with a disordered body‐centered‐cubic A2 crystal structure aiming for improved ductility, lower density, and oxidation resistance. Four alloy compositions are identified by thermodynamic calculations.
Kateryna Khanchych +7 more
wiley +1 more source
Advanced Engineering Materials, EarlyView.This study presents a multimodal characterization method for a prototype metamaterial model structure that features four distinct states of mechanical stiffness and electrical resistivity. Through simulations and experiments, it uncovers insights into the structural behavior, the correlation between changes in electrical resistivity and mechanical ...
Rebecca Kose +3 more
wiley +1 more source
Advanced Engineering Materials, EarlyView.Mesoporous bioactive glass nanoparticles (MBGNs) are investigated for bone regeneration given their remarkable structural and functional properties. MBGNs are functionalized with Mn and Cu and incorporated with quercetin, a natural flavonoid exhibiting antioxidant, anti‐inflammatory, and antimicrobial properties.
Giovanni Lo Bello +5 more
wiley +1 more source
Advanced Engineering Materials, EarlyView.Equal channel angular pressing of commercial pure copper under low strain amplitude (≈0.48) induces concurrent continuous and localized discontinuous dynamic recrystallization, forming a duplex structure influenced by strain heterogeneity and recovery. Moderate hardening after 4–12 passes results from progressive high‐angle grain boundary formation via
Paula Cibely Alves Flausino +6 more
wiley +1 more source
Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.The formate pseudo‐halide anion is strategically introduced at the buried interface to stabilize the intermediate phases formed during perovskite crystallization. The controlled crystallization enhances crystallinity and alleviates tensile strain, eliminating residual PbI2 near the buried interface.
Jongdeuk Seo +12 more
wiley +1 more source