Zobrazeno 1 - 10
of 10 114
pro vyhledávání: '"quantum chemical calculations"'
Autor:
Jafari, Hojat, Ameri, Elham
Publikováno v:
Anti-Corrosion Methods and Materials, 2024, Vol. 71, Issue 6, pp. 632-639.
Externí odkaz:
http://www.emeraldinsight.com/doi/10.1108/ACMM-03-2024-2976
Autor:
Hajar A. Ali, Ahmed. A. El-Hossiany, Ashraf S. Abousalem, Mohamed A. Ismail, Abd El-Aziz S. Fouda, Eslam A. Ghaith
Publikováno v:
BMC Chemistry, Vol 18, Iss 1, Pp 1-32 (2024)
Abstract In this study, synthesis and assessment of the corrosion inhibition of four new binary heterocyclic pyrimidinones on CS in 1.0 M hydrochloric acid solutions at various temperatures (30–50 °C) were investigated. The synthesized molecules w
Externí odkaz:
https://doaj.org/article/0f815855c6214a16be24a8af78250397
Publikováno v:
Chemistry, Vol 6, Iss 4, Pp 706-722 (2024)
Carvone belongs to the chemical family of terpenoids and is the main component of various plant oils. Carvone and its hydrogenated products are used in the flavouring and food industries. A quantitative thermodynamic analysis of the general network o
Externí odkaz:
https://doaj.org/article/b009b24c61f44d479519fbe521b441cf
Publikováno v:
Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-25 (2024)
Abstract Molecular fragmentation is an effective suite of approaches to reduce the formal computational complexity of quantum chemistry calculations while enhancing their algorithmic parallelisability. However, the practical applicability of fragment
Externí odkaz:
https://doaj.org/article/ba7e10be4c3d4acf95829d6d8abb0111
Publikováno v:
Shipin gongye ke-ji, Vol 45, Iss 14, Pp 97-105 (2024)
In order to investigate the mechanism of aspartic acid, glutamic acid and their glycine dipeptides on calcium ion uptake, the isothermal titration calorimetry technique, electrochemistry, and Caco-2 cell model combined with quantum mechanical calcula
Externí odkaz:
https://doaj.org/article/49b6165e1b254ea492ce2d2e4325b545
Publikováno v:
BMC Chemistry, Vol 18, Iss 1, Pp 1-16 (2024)
Abstract Toluene, a prominent member of volatile organic compounds (VOCs), exerts a substantial adverse influence on both human life and the environment. In the context of advanced oxidation processes, the ·OH radical emerges as a highly efficient o
Externí odkaz:
https://doaj.org/article/4a79a31d9e394cbe9c375ec390c38788
Autor:
Elizaveta Y. Evshchik, Sophia S. Borisevich, Margarita G. Ilyina, Edward M. Khamitov, Alexander V. Chernyak, Tatiana A. Pugacheva, Valery G. Kolmakov, Olga V. Bushkova, Yuri A. Dobrovolsky
Publikováno v:
Electrochem, Vol 5, Iss 1, Pp 107-123 (2024)
Determining the oxidation potential (OP) of lithium-ion battery (LIB) electrolytes using theoretical methods will significantly speed up and simplify the process of creating a new generation high-voltage battery. The algorithm for calculating OP shou
Externí odkaz:
https://doaj.org/article/33b929f73f114c9e81779a2659c5d5df
Autor:
Jian Yang, Jia Zhang, Enrico Benassi, Xuemei Li, Hailong Liu, Weiguo Fang, Junying Tian, Chungu Xia, Zhiwei Huang
Publikováno v:
Green Chemical Engineering, Vol 5, Iss 1, Pp 119-131 (2024)
Al2O3-supported monometallic Ni, Co, and bimetallic Ni–Co nanocatalysts originated from layered double hydroxide precursors were synthesized by co-precipitation method, and used for the synthesis of useful 5-amino-1-pentanol (5-AP) and 1,5-pentaned
Externí odkaz:
https://doaj.org/article/78db5fd73abd4cd2bdd4396ec9e20148
Publikováno v:
Frontiers in Chemical Engineering, Vol 6 (2024)
Recent advances in generative artificial intelligence (GenAI), particularly large language models (LLMs), are profoundly impacting many fields. In chemical engineering, GenAI plays a pivotal role in the design, scale-up, and optimization of chemical
Externí odkaz:
https://doaj.org/article/04ba6a6a168b4a558549c882ba8dd76d
Publikováno v:
Frontiers in Chemistry, Vol 12 (2024)
Externí odkaz:
https://doaj.org/article/5dbb26cad3224a46817871e7c5b1ccdd