Results 231 to 240 of about 1,610,034 (354)

Adsorption and Dissociation of Ni(acac)₂ on Iron by Ab Initio Calculations. [PDF]

J Phys Chem A, 2020
Corsini C, Peeters S, Righi MC.
europepmc   +1 more source

Capturing Free-Radical Polymerization by Synergetic Ab Initio Calculations and Topological Reactive Molecular Dynamics. [PDF]

Macromolecules, 2022
Monteferrante M, Tiribocchi A, Succi S, Pisignano D, Lauricella M.   +4 more
europepmc   +1 more source

Liquid Gallium Nanozyme Coatings Enable Sustained Nitric Oxide Generation With Antioxidant and Anti‐Inflammatory Functions

Advanced Science, EarlyView.
Liquid gallium (Ga) acts as a catalytic center for nitric oxide (NO) generation within a tannic acid–zirconium metal–phenolic network coating. Stabilized Ga nanoparticles catalyze S‐nitrosothiol decomposition through surface electron transfer, enabling controlled NO production, enhancing endothelial biocompatibility, and providing antioxidant and anti ...
Franco Centurion, Kang Lin, Shu Geng, Siti Nur Asyura Adzlan, Qingqing Fan, Federico Mazur, Ravindra Kokate, Priyank Kumar, Christina Cortez‐Jugo, Frank Caruso, Rona Chandrawati   +10 more
wiley   +1 more source

Improved Approach for ab Initio Calculations of Rate Coefficients for Secondary Reactions in Acrylate Free-Radical Polymerization. [PDF]

Polymers (Basel)
Lugo FA, Edeleva M, Van Steenberge PHM, Sabbe MK.   +3 more
europepmc   +1 more source

Dynamics Studies of Nitrogen Interstitial in GaN from Ab Initio Calculations. [PDF]

Materials (Basel), 2020
He H, Liu W, Zhang P, Liao W, Tong D, Yang L, He C, Zang H, Zong H.   +8 more
europepmc   +1 more source

Ab initio calculation of geometry and bonding for overlaid and inlaid models of Si(001)/Sb(0.25ML)-c(4x4)

No author provided
openalex   +1 more source

Electric‐Field‐Controlled Interconversion of Antiferromagnetic States in a Two‐Dimensional Antiferroelectric Halide Perovskite

Advanced Science, EarlyView.
Electric‐field‐controlled antiferroelectric switching offers a ferroic pathway for reversible interconversion between symmetry‐distinct antiferromagnetic states in a two‐dimensional halide perovskite. A spin‐split altermagnet transforms into a spin‐degenerate type‐IV antiferromagnet through field‐driven structural symmetry reconstruction, enabling ...
Wan Zhao, Xiaodong Zhou, Tao Zhu, Jie Chen, Hang Li, Jingyan Chen, Meiling Xu, Wenhong Wang   +7 more
wiley   +1 more source

Ab initio calculations of conduction band effective mass parameters of thermoelectric [Formula: see text] (X, Y = Si, Ge, Sn) alloys. [PDF]

Sci Rep, 2020
Guerra JM, Mahr C, Giar M, Czerner M, Heiliger C.   +4 more
europepmc   +1 more source

Ab initio electronic band structure calculations for beryllium chalcogenides

No author provided
openalex   +1 more source

Enhancing Near‐Room‐Temperature Thermoelectric Performance of n‐Type Mg3(Sb, Bi)2‐Based Materials via ZrB2 Heterointerface Engineering

Advanced Science, EarlyView.
A conductive ZrB2 ceramic composite strategy was developed for Mg3(Sb, Bi)2 thermoelectrics to regulate carrier transport and phonon scattering through heterointerface engineering. The 1.0 wt.% ZrB2 composite achieved enhanced room‐temperature performance, with a power factor of 28.51 µW cm−1 K−2 and a peak ZT of 1.22 at 573 K.
Yangyang Xu, Li Zhang, Meng Li, Jie Zhang, Nan‐Hai Li, Yan‐Ling Yang, Xiao‐Lei Shi, Zhi‐Gang Chen   +7 more
wiley   +1 more source