Results 131 to 140 of about 5,336,405 (341)

The secondary chemistry of synthetic fuel oxymethylene ethers unraveled: Theoretical and kinetic modeling of methoxymethyl formate and formic anhydride decomposition [PDF]

, 2022
Kevin De Ras, Mike Bonheure, Joris Thybaut, Kevin M. Van Geem   +3 more
openalex   +1 more source

CALPHAD‐Guided Prediction and Interpretation of Phase Formation in Ta–Mo–Cr–Ti–Al Refractory High‐Entropy Alloys

Advanced Engineering Materials, EarlyView.
This study designs Ta–Mo–Cr–Ti–Al refractory high‐entropy alloys with a disordered body‐centered‐cubic A2 crystal structure aiming for improved ductility, lower density, and oxidation resistance. Four alloy compositions are identified by thermodynamic calculations.
Kateryna Khanchych, Chongchong Tang, Carsten Schroer, Björn Schäfer, Judith Jung, Michael Dürrschnabel, Ute Jäntsch, Bronislava Gorr   +7 more
wiley   +1 more source

Detailed quantum mechanical, molecular docking, QSAR prediction, photovoltaic light harvesting efficiency analysis of benzil and its halogenated analogues

Heliyon, 2019
The structural, spectroscopic various physico-chemical and biological characteristics of the organic molecule benzil (BZL) and derivatives, 1,2-bis(4-methylphneyl)-1,2-ethanedione (DMB), 4,4′-difluorobenzil (DFB), 4,4′-dichlorobenzil (DCB) and 4,4 ...
Y. Shyma Mary, Y. Sheena Mary, K.S. Resmi, Veena S. Kumar, Renjith Thomas, B. Sureshkumar   +5 more
doaj   +1 more source

Investigation of Iron‐Aluminide‐Like Phase Composition in Complex Concentrated Fe32Cu12Ni11Ti16Al29 Alloy

Advanced Engineering Materials, EarlyView.
This work reveals the phase composition and quantitative morphology analysis of precipitation‐hardened Fe32Cu12Ni11Ti16Al29 complex‐concentrated alloy. The precipitates are shown to have a high coherency. Morphology transition between sphere, cuboidal, and elongated morphology is observed. Finally, the overaging behavior is captured using microhardness.
Rostyslav Nizinkovskyi, Lukas Hanisch, Georg Hasemann, Puspendu Sahu, Manja Krüger   +4 more
wiley   +1 more source

Silicon-based molecular electronics

, 2003
Molecular electronics on silicon has distinct advantages over its metallic counterpart. We describe a theoretical formalism for transport through semiconductor-molecule heterostructures, combining a semi-empirical treatment of the bulk silicon ...
Berkowitz H. L., Büttiker M., Chen C. J., Coulter S. K., Damle P. S., Datta S., Datta S., Emberly E. G., Frisch M. J., Ghosh A. W., Guisinger N., Guisinger N., Hamers R. J., Hofer W. A., Kubatkin S., Liu Q., Lundstrom M., Lyo I-W, Mathews R. H., McEllistrem M., Reed M. A., Sze S. M., Vogl, Wolkow R. A., Zhu X.-Y.   +24 more
core   +1 more source

Editorial: From “Cosmic Cooking” to Chemistry of the Future: A Collective Dialogue on Chemistry as a Tribute to Prof. Sourav Pal.

Frontiers in Chemistry, 2022
Soumyajit Roy, Sailaja Krishnamurty, Wolfgang Schoefberger   +2 more
doaj   +1 more source

Quantum chemical determination of molecular geometries and spectral investigation of 4-ethoxy-2, 3-difluoro benzamide

Heliyon, 2019
The present work reports the application of density functional theory (DFT) at B3LYP with various basis sets which provide the relationship between the structural and spectral properties of 4-ethoxy-2, 3-difluoro benzamide (4EDFB). A Complete vibrational
V. Vidhya, A. Austine, M. Arivazhagan
doaj   +1 more source

Fluctuation corrections on thermodynamic functions: Finite size effect

, 2013
The explicit thermodynamic functions, in particular, the specific heat of a spin system interacting with a spin bath which exerts finite dissipation on the system are determined.
Ghosh, Arnab, Ray, Deb Shankar, Sinha, Sudarson Sekhar   +2 more
core   +1 more source

Laser Metal Deposited Ti4822 Hollow Pipe: Experimental and Computational Modelling Study

Advanced Engineering Materials, EarlyView.
Laser metal deposition (LMD) of a crack‐free built Ti4822 alloys is challenging. This article reports outstanding characteristics of a hollow pipe that is built with LMD technology when a predicted, nontransformation substrate temperature of 800 °C is used.
Sadiq A. Raji, Monnamme Tlotleng, Samuel Skhosane, Lehlogonolo R. Kanyane, Abimbola P. I. Popoola, Sisa L. Pityana   +5 more
wiley   +1 more source

Estudio teórico de endocanabinoides análogos a anandamida

Revista Científica, 2013
From computational methods, we studied a total of 90 reactions designed by the research group of AAUCTU pharmochemical aimed at determin- ing the possible synthesis and pharmacological activity of anandamide derivatives in Parkinson’s disease. We propose
Luis Carlos García Sánchez, Julie Gesselle Benavides Melo, Fabio Mayorga   +2 more
doaj