Results 131 to 140 of about 611,383 (325)

Thermokinetic Modeling Approach for Aluminide Diffusion Coatings on Molybdenum Substrates

Advanced Engineering Materials, EarlyView.
The advancement of innovative materials for protective coatings in high‐temperature environments relies on a detailed understanding of diffusion processes within these systems. This article presents findings from modeling approaches, supporting the development and optimization of coating materials by focusing on the prediction of diffusion‐driven ...
Jurica Filipovic, Katharina Beck, Christian Kontermann, Mathias Galetz, Matthias Oechsner   +4 more
wiley   +1 more source

Best-Practice DFT Protocols for Basic Molecular Computational Chemistry. [PDF]

Angew Chem Int Ed Engl, 2022
Bursch M, Mewes JM, Hansen A, Grimme S.
europepmc   +1 more source

Computational Chemistry Column: Combined Quantum Mechanical and Molecular Mechanical Approaches

, 1998
Tiziana Mordasini, Walter Thiel
openalex   +2 more sources

The Extensible Computational Chemistry Environment: A Problem Solving Environment for High Performance Theoretical Chemistry [PDF]

, 2003
Gary D. Black, Karen Schuchardt, Deborah K. Gracio, Bruce Palmer   +3 more
openalex   +1 more source

Assessing the Microstructure of SnBiZn Alloys during Semisolid Treatment

Advanced Engineering Materials, EarlyView.
The development of Sn‐based alloys for semisolid processing is crucial for Industry 4.0. This study investigates Sn40Bi and Sn40Bi2Zn alloys, revealing that Zn refines Sn‐rich globules by pinning dendrite boundaries. Bi saturation occurs at 60 min, while Zn enhances globule microhardness at 90 min through solid solution strengthening.
Carolina de Siqueira Simioli, Guilherme Lisboa de Gouveia, José Eduardo Spinelli   +2 more
wiley   +1 more source

Session Computational Chemistry

CHIMIA, 2022
Céline Wittwer
doaj  

The Mechanism of Biochemical NO-Sensing: Insights from Computational Chemistry. [PDF]

Chemistry, 2022
Rozza AM, Papp M, McFarlane NR, Harvey JN, Oláh J.   +4 more
europepmc   +1 more source

Selected new developments in computational chemistry.

, 1996
Thomas A. Darden, Libero J. Bartolotti, L G Pedersen   +2 more
openalex   +1 more source

Computational approaches of relativistic models in quantum chemistry [PDF]

, 2003
J. P. Desclaux, Jean Dolbeault, Maria J. Esteban, P. Indelicato, Éric Séré   +4 more
openalex   +1 more source

A Simulative Approach for the Prediction of Mesoscale Residual Stress Fields in Solution‐Strengthened Ferritic Ductile Iron

Advanced Engineering Materials, EarlyView.
This study presents a 3D representative volume element‐based simulation approach to predict mesoscopic residual stress and strain fields in silicon solid solution‐strengthened ductile cast iron. By modeling phase transformation kinetics with an enhanced Johnson–Mehl–Avrami–Kolmogorov model, the effects of varying cooling rates on residual stresses are ...
Lutz Horbach, Oliver Schenk, Valérian Iss, Ali Rajaei, Jiali Zhang, Felix Weber, Christoph Broeckmann   +6 more
wiley   +1 more source