Results 41 to 50 of about 258,611 (317)

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

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

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

The physics of single-side fluorination of graphene: DFT and DFT + U studies [PDF]

Carbon, 2019
Abstract We present density functional theory (DFT) calculations of the electronic and magnetic properties of fluorine adatoms on a single side of a graphene monolayer. By extrapolating the results, the binding energy of a single fluorine adatom on graphene in the dilute limit is calculated.
Marsusi, F., Drummond, N. D., Verstraete, Matthieu   +2 more
openaire   +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

DFT and DFT-D3 Studies of Glycerol Adsorption on the Cu(111), Cu(100), and Cu(110) Surfaces

, 2023
Adsorption of glycerol is the first step in many catalytic reactions to transform glycerol that was formed as biodiesel byproduct into valuable products.
Frannie, Drake, Lichang, Wang, Peshala, Jayamaha   +2 more
core   +1 more source

Toward Knowledge‐Based Workflows: A Semantic Approach to Atomistic Simulations for Mechanical and Thermodynamic Properties

Advanced Engineering Materials, EarlyView.
Knowledge‐based atomistic workflows are presented for mechanical and thermodynamic properties. By coupling modular simulations with ontology‐aligned metadata and provenance, Fe case studies on elastic behavior, defects, thermal properties, and Hall–Petch strengthening reveal how FAIR, queryable, and reusable simulation data can be generated. Mechanical
Abril Azócar Guzmán, Hoang‐Thien Luu, Sarath Menon, Tilmann Hickel, Nina Merkert, Stefan Sandfeld   +5 more
wiley   +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