Results 261 to 270 of about 393,647 (311)

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

Phase Field Failure Modeling: Brittle‐Ductile Dual‐Phase Microstructures under Compressive Loading

Advanced Engineering Materials, EarlyView.
The approach by Amor and the approach by Miehe and Zhang for asymmetric damage behavior in the phase field method for fracture are compared regarding their fitness for microcrack‐based failure modeling. The comparison is performed for the case of a dual‐phase microstructure with a brittle and a ductile constituent.
Jakob Huber, Jan Torgersen, Ewald Werner
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

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

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

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

A Density Functional Theory-Based Investigation of a pH- and Redox-Driven Tristable [2]Rotaxane in CH₂Cl₂ Dilute Solution. [PDF]

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

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

Smart Mol
Berco D.
europepmc   +1 more source

Investigating the molecular mechanisms of the "Tianma-Gouteng" herb pair in treating Parkinson's disease: a bioinformatics approach and density functional theory with molecular dynamics simulations validation. [PDF]

Front Bioinform
Zhou L, Fei C, Liu Q.
europepmc   +1 more source