Results 61 to 70 of about 259,778 (317)

ENERGIES AND VIBRATIONAL MODES OF SPECIES FORMED BYDEHYDROGENATION OF CH4IN PRESENCE OF O2OVER Cr2O3(0001)

Anales (Asociación Física Argentina), 2021
In this work we perform a theoretical study of dehydrogenation process of CH4on O2– in both molecular and dis-sociative states - previously adsorbed on Cr2O3(0001). Calculations are based on Density Functional Theory (DFT).
S. N. Hernández Guiance, I. D. Coria, I. M. Irurzun   +2 more
doaj   +1 more source

Web-CONEXS: an inroad to theoretical X-ray absorption spectroscopy

Journal of Synchrotron Radiation
Accurate analysis of the rich information contained within X-ray spectra usually calls for detailed electronic structure theory simulations. However, density functional theory (DFT), time-dependent DFT and many-body perturbation theory calculations ...
Joshua D. Elliott, Victor Rogalev, Nigel Wilson, Mihai Duta, Christopher J. Reynolds, Jacob Filik, Thomas J. Penfold, Sofia Diaz-Moreno   +7 more
doaj   +1 more source

Experimental and Theoretical Studies of 1,3-diaminopropylene Derivatives as Potential Antioxidative Agents for Copper Nanoparticles in Hydrothermal System

Nano Biomedicine and Engineering, 2011
Novel 1,3-diamino-propylene derivatives as potential corrosion inhibitors for copper nanoparticles has been studied by density functional theory (DFT) calculations, Fourier transform infrared spectra (FTIR), thermogravimetric and Zeta potential analysis.
Guo Gao, Xueqing Zhang, Kan Wang, Lili Feng, Peng Huang, Yixia Zhang, Chunlei Zhang, Meng He, Xiao Zhi   +8 more
doaj   +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

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

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

Additional Insights between Fermi–Löwdin Orbital SIC and the Localization Equation Constraints in SIC-DFT [PDF]

, 2018
This letter highlights additional mathematical relationships between the Fermi–Löwdin orbital self-interaction correction (FLO-SIC) formalism and the localization equation constraints in SIC-DFT.
Bryan M. Wong (1266129), Bryan M. Wong, Fredy W. Aquino, Fredy W. Aquino (1857631)   +3 more
core   +1 more source

DFT-Guided Crystal Structure Redetermination and Lattice Dynamics of the Intermetallic Actinoid Compound UIr [PDF]

, 2021
UIr has been discussed as a rare example of a noncentrosymmetric, ferromagnetic superconductor crystallizing in the acentric PdBi structure type (P21, mP16). Here we present a new structure model for UIr.
Florian Kraus, Sergei I. Ivlev, Matthias Conrad, Antti J. Karttunen, Martin Etter (2541979), Matthias Conrad (6593267), Sergei I. Ivlev (6593264), Malte Sachs (8038022), Antti J. Karttunen (1586059), Florian Kraus (2389393), Malte Sachs, Martin Etter   +11 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