Results 41 to 50 of about 305,085 (308)

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

DFT Insights into the Structural, Mechanical, Electronic and Optical Properties of Novel InZnCl₃ and InCdCl₃ Chloro-Perovskites

Indonesian Journal of Chemistry
The ABX3 perovskite materials have recently emerged as one of the most promising materials for optoelectronic applications. In the present study, novel perovskites in the form of InZnCl3 and InCdCl3 are computationally investigated to determine their key
Redi Kristian Pingak, Zakarias Seba Ngara, Albert Zicko Johannes, Minsyahril Bukit, Jehunias Leonidas Tanesib, Fidelis Nitti, Hery Leo Sianturi, Bartholomeus Pasangka   +7 more
doaj   +1 more source

Copper(ii) complexes supported by modified azo-based ligands: Nucleic acid binding and molecular docking studies

Open Chemistry, 2022
Two new copper(ii) complexes [CuL1] (1) and [CuL2] (2) derived from azo-based ligands 2-hydroxy-5-p-tolylazo-benzaldehyde (HL1) and 1-(2-hydroxy-5-p-tolylazo-phenyl)-ethan-one (HL2) were synthesized.
Tripathi Mamta, Asatkar Ashish Kumar, Antony Stalin, Dash Mrinal Kanti, Roymahapatra Gourisankar, Pande Rama, Sarkar Avijit, Aldakheel Fahad M., Binshaya Abdulkarim S., Alharthi Nahed S., Alaofi Ahmed L., Alqahtani Mohammed S., Syed Rabbani   +12 more
doaj   +1 more source

The PRIMA Thesaurus for Materials Science and Engineering

Advanced Engineering Materials, EarlyView.
The PRIMA Thesaurus is a structured vocabulary designed to improve how materials science data is described and shared. Developed with input from multiple experts, it enables clear documentation of research workflows, data exchange, and reuse across platforms.
Rossella Aversa, Alexey Boubnov, Dario De Angelis, Catriona Eschke, Maximilian Kabbe, Felix Kraus, Mirco Panighel, Richard Thelen, Davide Valentinis   +8 more
wiley   +1 more source

Self-Consistent Constricted Variational Theory RSCF-CV(∞)-DFT and Its Restrictions To Obtain a Numerically Stable ΔSCF-DFT-like Method: Theory and Calculations for Triplet States

, 2016
In this paper, the relaxed self-consistent field infinite order constricted variational density functional theory (RSCF-CV(∞)-DFT) for triplet calculations is presented. Here, we focus on two main features of our implementation. First, as an extension of
Tom Ziegler (1535809), Mykhaylo Krykunov (1503601), Florian Senn (1503604), Young Choon Park (1347324)   +3 more
core   +1 more source

Novel Benzothiazole Derivatives: Synthesis, Anticancer Activity, Density Function Theory (DFT) Study, and ADMET Prediction

Indonesian Journal of Chemistry
Benzothiazole is an amazing small molecule involved in many applications in industrial and pharmaceutical industries to prepare many candidate compounds as effective drugs.
Layla Jasim Abbas, Kawkab Ali Hussein
doaj   +1 more source

ALKALI METAL DOPED FULLERENE AS HYDROGEN STORAGE: A DFT STUDY [PDF]

Journal of Sustainable Energy, 2021
Fossil fuels are limited and unsafe for environment due to carbon emission. To minimize the dependence on fossil fuel hydrogen has been accepted as a supreme energy carrier.
SK. DAS, M. R. HOSSAINM, K. HOSSAIN, J.I. KHANDAKER, F. AHMED   +4 more
doaj  

Ontology‐Aligned Structuring and Reuse of Multimodal Materials Data and Workflows Toward Automatic Reproduction

Advanced Engineering Materials, EarlyView.
Reproduction of stacking fault energy calculations from literature with a semi‐automated large language model‐assisted extraction procedure: extraction of simulation protocol, atomistic structures, computational parameters, and reported results, ontology alignment, knowledge graph construction and, finally, recomputation forvalidation.
Sepideh Baghaee Ravari, Abril Azocar Guzman, Sarath Menon, Stefan Sandfeld, Tilmann Hickel, Markus Stricker   +5 more
wiley   +1 more source

DFT-calculated and experimental Raman and SERS spectra of melamine.

, 2016
The Raman spectra calculated by DFT (black, 1000×) and corresponding bulk Raman (red) and SERS (blue) spectra of melamine. Spectra are normalized to the most intensive peaks and offset for clarification.
Yue Yao (421960), Caiqin Han (1463941), Xiao-Ou Su (466120), Yiping Zhao (250264), Shi Wang (116703), Jie Cheng (294193)   +5 more
core   +1 more source

SeungJay/DFT-CES_DFT: DFT-CES_DFT

, 2022
No description ...
Seung-Jae
core   +1 more source