Results 141 to 150 of about 256,961 (259)

Bioinformatics and computational chemistry approaches to explore the mechanism of the anti-depressive effect of ligustilide. [PDF]

Sci Rep, 2023
Zhang K, Zhang C, Teng X, Wang K, Chen M.   +4 more
europepmc   +1 more source

Experimental Characterization and Constitutive Modeling of the Effect of Prior Inelastic Strain on the Viscoplastic Behavior of AD730 at 700 °C

Advanced Engineering Materials, EarlyView.
This study shows that superalloys used in aircraft engine disks become much more prone to deformation at high temperatures if they have been strained during manufacturing. This effect increases with the level of prior strain but eventually reaches a limit.
Fabio Machado Alves da Fonseca, Patrick Villechaise, Malik Durand, Arnaud Longuet, Florent Coudon, Loïc Signor, Julien De Jaeger, Dominique Eyidi, Nathalie Bozzolo, Jonathan Cormier   +9 more
wiley   +1 more source

Unraveling the thermal decomposition and chemical ionization of methionine using ion mobility spectrometry and computational chemistry. [PDF]

Sci Rep
Amiri M, Vahedpour M, Bahrami H, Douroudgari H.   +3 more
europepmc   +1 more source

Computational pharmacology and computational chemistry of 4-hydroxyisoleucine: Physicochemical, pharmacokinetic, and DFT-based approaches. [PDF]

Front Chem, 2023
Ahmad I, Kuznetsov AE, Pirzada AS, Alsharif KF, Daglia M, Khan H.   +5 more
europepmc   +1 more source

Designing Polymer Nanocomposites for X‐Ray Shielding: Mechanisms, Architectures, and Scalable Processing

Advanced Engineering Materials, EarlyView.
This review highlights advances in lightweight, lead‐free polymer nanocomposites for diagnostic X‐ray shielding. By linking filler chemistry, dispersion, architecture, and photon interaction mechanisms, it establishes structure–performance relationships guiding material design.
Aklilu G. Messele, Hossein Ipakchi, Tizazu H. Mekonnen   +2 more
wiley   +1 more source

Absorption Spectrum of Hydroperoxymethyl Thioformate: A Computational Chemistry Study. [PDF]

Molecules
Catalán-Fenollosa D, Carmona-García J, Borrego-Sánchez A, Saiz-Lopez A, Roca-Sanjuán D.   +4 more
europepmc   +1 more source

Exploring the Supramolecular Interactions and Thermal Stability of Dapsone:Bipyridine Cocrystals by Combining Computational Chemistry with Experimentation. [PDF]

Cryst Growth Des, 2023
Racher F, Petrick TL, Braun DE.
europepmc   +1 more source

Influence of Geometric Design on Mechanical Performance of Auxetic Metastructure

Advanced Engineering Materials, EarlyView.
Strategic geometric reinforcement transforms auxetic performance. This study evaluates 3D‐printed arrowhead metastructures, revealing that a modified design with local ring reinforcement suppresses premature failure to achieve superior energy absorption and structural efficiency.
Muhammad Gulzari, Supharoek Sornsomrit, Muhammad Ayaz Akbar, Stephan Rudykh   +3 more
wiley   +1 more source

Perspective on Theoretical Modeling of Soft Molecular Machines and Devices: A Fusion of Data-Driven Approaches with Traditional Computational Chemistry Algorithms. [PDF]

ChemistryOpen
Zazza C, Sanna N, Borocci S, Grandinetti F.   +3 more
europepmc   +1 more source

Precipitation Simulations of the O‐Phase in Ti2AlNb Alloys Processed by Laser Powder Bed Fusion

Advanced Engineering Materials, EarlyView.
Simulated and experimental evolution of the O‐phase volume fraction during postprocessing of a Ti‐21Al‐25Nb (at.%) alloy processed by laser powder bed fusion. With results of sensitivity to input parameters from a thorough and quantified analysis, the interfacial energy matrix/precipitate is the most relevant input parameter for the simulation of the O‐
Silvana Tumminello, Joachim Gussone, Suzana G. Fries, Marcus Rackel, Andreas Stark, Norbert Schell, Jan Haubrich, Guillermo Requena   +7 more
wiley   +1 more source