Results 211 to 220 of about 242,070 (264)

Chemical and Region Equilibria with Heterogeneous Fluids Using Classical Density Functional Theory. [PDF]

J Phys Chem B
Pereira IPS, Segtovich ISV, Castier M, Pacheco HP, Tavares FW.   +4 more
europepmc   +1 more source

Combined Process‐ and Phase‐Field‐Simulation to Predict the Microstructure of Single‐Crystal Ni‐Based Superalloys

Advanced Engineering Materials, EarlyView.
A combined finite element and phase‐field approach predicts the evolution of microstructure during the directional solidification of Ni‐based superalloys. The model reveals how withdrawal rate, temperature gradient, and wall thickness control the dendrite spacing, highlighting the strong effect of surface regions in thin sections where dendrite growth ...
Sean Böhm, André B. Baldissera, Rainer Völkl, Uwe Glatzel   +3 more
wiley   +1 more source

A Density Functional Theory and Semiempirical Framework for Trajectory Surface Hopping on Extended Systems. [PDF]

J Chem Theory Comput
Vogt JR, Schulz M, Souza Mattos R, Barbatti M, Persico M, Granucci G, Hutter J, Hehn A.   +7 more
europepmc   +1 more source

Field Report from Collaborative Research Center 1625: Heterogeneous Research Data Management Using Ontology Representations

Advanced Engineering Materials, EarlyView.
A unified research data management framework for heterogeneous materials data is presented. The system integrates multimodal datasets using ontologies and knowledge graphs, enabling interoperability and FAIR (findable, accessible, interoperable, reusable) data principles. By linking data across scales and workflows, it supports reproducible, Artifitial
Doaa Mohamed, Samuel García Vázquez, Behnam Mardani, Victor Dudarev, Alfred Ludwig, Maribel Acosta, Markus Stricker   +6 more
wiley   +1 more source

Electrically and mechanically tunable Rashba splitting in SbSeI Janus layer: a density functional theory study. [PDF]

Sci Rep
Kumar A, Sudheer AE, Tejaswini G, Vallinayagam M, Zschornak M, Murali D, Kamal C.   +6 more
europepmc   +1 more source

Towards Defect Phase Diagrams: From Research Data Management to Automated Workflows

Advanced Engineering Materials, EarlyView.
A research data management infrastructure is presented for the systematic integration of heterogeneous experimental and simulation data required for defect phase diagrams. The approach combines openBIS with a companion application for large‐object storage, automated metadata extraction, provenance tracking and federated data access, thereby supporting ...
Khalil Rejiba, Sang‐Hyeok Lee, Christina Gasper, Martina Freund, Sandra Korte‐Kerzel, Ulrich Kerzel   +5 more
wiley   +1 more source

N‑Heterocyclic Carbene-Ag(I)-Phosphine Complexes: Comprehensive Synthesis, Characterization, and Bonding Analysis via Density Functional Theory. [PDF]

ACS Omega
Neshat A, Yousefshahi MR, Cheraghi M, Eigner V, Dusek M.   +4 more
europepmc   +1 more source

A density functional theory study of tyrosine-proton mediated transport in Ag-filamentary nanodevices. [PDF]

Smart Mol
Berco D.
europepmc   +1 more source

Tools for Understanding Molecular Orbital Interactions of Molecules on SurfacesDensity Functional Theory Calculations of H₂ Adsorbed on Cu(111) and Pd/Cu(111). [PDF]

Ind Eng Chem Res
Simpson SM, Mulvey DM.
europepmc   +1 more source

Metal Decorated B₄N₄ Nanocages Quantum Dots for Hydrogen Storage: A Comprehensive Density Functional Theory Approach. [PDF]

Nanomaterials (Basel)
Rahali S, Belhocine Y, Ben Said R, Abdullah YZ, Hussein TI, Mustafa B.   +5 more
europepmc   +1 more source