Results 151 to 160 of about 247,330 (265)

Decomposition mechanism of α-alkoxyalkyl-hydroperoxides in the liquid phase: temperature dependent kinetics and theoretical calculations. [PDF]

Environ Sci Atmos, 2022
Hu M, Chen K, Qiu J, Lin YH, Tonokura K, Enami S.   +5 more
europepmc   +1 more source

Fostering Innovation: Streamlining Magnetocaloric Materials Research by Digitalization

Advanced Engineering Materials, EarlyView.
Magnetocaloric cooling (MCE) is an environmentally friendly refrigeration method with great potential. Optimizing MCE materials involves the preparation and screening of large quantities of samples, which in turn generates a large amount of data. A digitalization approach is presented that uses ontologies, knowledge graphs, and digital workflows to ...
Simon Bekemeier, Moritz Blum, Luana Caron, Alisa Chirkova, Philipp Cimiano, Basil Ell, Inga Ennen, Michael Feige, Maik Gaerner, Thomas Hilbig, Andreas Hütten, Günter Reiss, Tapas Samanta, Sonja Schöning, Christian Schröder, Lennart Schwan, Chris Taake, Martin Wortmann   +17 more
wiley   +1 more source

Synthesis, characterization, molecular docking studies, and theoretical calculations of novel Ni (II), Cu (II), and Zn (II) complexes based on benzothiazole derivative. [PDF]

BMC Chem
Abd El-Nasser MG, Ismail TI.
europepmc   +1 more source

Multimodal Data‐Driven Microstructure Characterization

Advanced Engineering Materials, EarlyView.
A self‐consistent autonomous workflow for EBSP‐based microstructure segmentation by integrating PCA, GMM clustering, and cNMF with information‐theoretic parameter selection, requiring no user input. An optimal ROI size related to characteristic grain size is identified.
Qi Zhang, Santiago Benito, Özge Özgün, Sebastian Weber, Markus Stricker   +4 more
wiley   +1 more source

Chiroptical Spectroscopy, Theoretical Calculations, and Symmetry of a Chiral Transition Metal Complex with Low-Lying Electronic States. [PDF]

Molecules
Alshalalfeh M, Xu Y.
europepmc   +1 more source

Nitron-derivative-based palladium carbene complexes: structural characterization, theoretical calculations, and catalytic applications in the Mizoroki-Heck coupling reaction. [PDF]

RSC Adv, 2023
Lee MY, Liao CH, Hung HY, Lee JY, Lee HM.   +4 more
europepmc   +1 more source

Symbolic Regression and Multi‐Objective Optimization of the Flory–Huggins Interaction Parameter for Hydrogels

Advanced Engineering Materials, EarlyView.
We develop a data‐driven method to derive the mathematical expressions of the Flory–Huggins interaction parameter χ for the swelling behavior of temperature–responsive hydrogels. Starting from initial assumptions of χ, our workflow combines Bayesian optimization, Flory–Rehner theory, and symbolic regression to generate candidate χ expressions.
Yawen Wang, Adrian Ehrenhofer, Thomas Wallmersperger   +2 more
wiley   +1 more source

Observation and theoretical calculations of voltage-induced large magnetocapacitance beyond 330% in MgO-based magnetic tunnel junctions. [PDF]

Sci Rep, 2021
Ogata K, Nakayama Y, Xiao G, Kaiju H.
europepmc   +1 more source

Microstructure‐Controlled Crack Propagation and Fracture Resistance in MoSiBTiC Alloy Revealed by Multiscale Extended Finite Element Method Modeling

Advanced Engineering Materials, EarlyView.
A two‐dimensional multiscale finite element analysis framework was established for the first‐generation MoSiBTiC alloy, and the mechanical and fracture‐related parameters of the constituent phases were calibrated through experiments and simulations. The framework provides a basis for analyzing crack propagation behavior in its complex microstructure ...
Junfeng Du, Takahiro Kaneko, Xinyu Yan, Takahito Ohmura, Kyosuke Yoshimi   +4 more
wiley   +1 more source

The Identification of Structural Changes in the Lithium Hexamethyldisilazide-Toluene System via Ultrasonic Relaxation Spectroscopy and Theoretical Calculations. [PDF]

Molecules
Kouderis C, Tryfon A, Kabanos TA, Kalampounias AG.   +3 more
europepmc   +1 more source