Zobrazeno 1 - 10
of 11 759
pro vyhledávání: '"dft calculation"'
Autor:
Stiliyana Pereva, Stefan Dobrev, Tsveta Sarafska, Valya Nikolova, Silvia Angelova, Tony Spassov, Todor Dudev
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 20, Iss 1, Pp 2635-2643 (2024)
Cyclodextrins (CDs) are host systems with inherent capability for inclusion complex formation with various molecular entities, mostly hydrophobic substances. Host CDs are highly accommodative to water molecules as well and usually contain water in th
Externí odkaz:
https://doaj.org/article/b4e549c7805e4e98aa02c9dc45e1ecb3
Publikováno v:
Green Chemical Engineering, Vol 5, Iss 4, Pp 526-532 (2024)
The separation of He/H2 using membrane technology has gained significant interest in the field of He extraction from natural gas. One of the greatest challenges associated with this process is the extremely close kinetic diameters of the two gas mole
Externí odkaz:
https://doaj.org/article/ff3fb7c9f8af42dc923546b3d62eee19
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 20, Iss 1, Pp 1444-1452 (2024)
Although hypervalent iodine(III) reagents have become staples in organic chemistry, the exploration of their isoelectronic counterparts, namely hypervalent bromine(III) and chlorine(III) reagents, has been relatively limited, partly due to challenges
Externí odkaz:
https://doaj.org/article/4cdcce4e26be45b9a81d6d0d02c7de98
Publikováno v:
Acta Crystallographica Section E: Crystallographic Communications, Vol 80, Iss 6, Pp 577-581 (2024)
The few examples of structures containing the 2-chloro-N,N-dimethylethan-1-aminium or 3-chloro-N,N-dimethylpropan-1-aminium cations show a competition between gauche and anti conformations for the chloroalkyl chain. To explore further the conformatio
Externí odkaz:
https://doaj.org/article/4b29ba88a5fd432cb98a130489ba7819
Publikováno v:
Advanced Energy & Sustainability Research, Vol 5, Iss 10, Pp n/a-n/a (2024)
The high catalytic activity of photocatalysts is greatly influenced by the efficient separation of photogenerated charge carriers. In this study, six g‐C3N4‐based COFs are designed and synthesized, and CN‐203 is identified as the most efficient
Externí odkaz:
https://doaj.org/article/0a6c91ec2987438b9c2f2cd3d01da8de
Autor:
Baiqing Xiong, Kai Wen, Xiwu Li, Yongan Zhang, Zhihui Li, Hongwei Yan, Guanjun Gao, Yanan Li, Wei Xiao, Kai Zhu, Lizhen Yan, Mingyang Yu, Guohui Shi, Ying Li, Qilong Liu, Hongwei Liu
Publikováno v:
Materials & Design, Vol 246, Iss , Pp 113349- (2024)
The application of traditional Al-Mg-Zn alloy in aerospace field is limited due to poor corrosion resistance for β-phase at grain boundaries and low strength for the lack of T phase. Here we propose a novel high Mg-containing Al-Mg-Zn-Si alloy with
Externí odkaz:
https://doaj.org/article/58eb54bb82494952a6788baafbd1d177
Autor:
Dr. Yikun Zhu, Dr. Zheng Zhou, Dr. Zheng Wei, Dr. Alexandra Tsybizova, Prof. Dr. Renana Gershoni‐Poranne, Prof. Dr. Marina A. Petrukhina
Publikováno v:
ChemistryEurope, Vol 2, Iss 5, Pp n/a-n/a (2024)
Abstract Cyclooctatetraene (COT) and COT2− dianion are well‐known as archetypical non‐aromatic and aromatic systems, respectively. However, despite a wealth of studies the effect of one electron addition to the eight‐membered ring remains equ
Externí odkaz:
https://doaj.org/article/25984a01c15f4f11853b4b422fc44fa3
Autor:
Qian Liu, Glen P. Miller
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 20, Iss 1, Pp 1099-1110 (2024)
DFT calculations demonstrate that an isoacenofuran of any size possesses a smaller HOMO–LUMO gap than the corresponding acene bearing an isoelectronic π-system (i.e., the same total number of rings). Isoacenofurans show limited stability due in pa
Externí odkaz:
https://doaj.org/article/ed01460f873e436ead679d661789a90d
Autor:
Parham Rezaee, Shervin Alikhah Asl, Mohammad Hasan Javadi, Shahab Rezaee, Razieh Morad, Mahmood Akbari, Seyed Shahriar Arab, Malik Maaza
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-9 (2024)
Abstract Burning fossil fuels emits a significant amount of $$\hbox {CO}_{2}$$ CO 2 , causing climate change concerns. $$\hbox {CO}_{2}$$ CO 2 Capture and Storage (CCS) aims to reduce emissions, with fullerenes showing promise as $$\hbox {CO}_{2}$$ C
Externí odkaz:
https://doaj.org/article/7f09baab85834b8aab22a2cc5cb68db0
Autor:
Parsa Hesamzadeh, Abdolvahab Seif, Kazem Mahmoudzadeh, Mokhtar Ganjali Koli, Amrollah Mostafazadeh, Kosar Nayeri, Zohreh Mirjafary, Hamid Saeidian
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-18 (2024)
Abstract Antioxidant peptides (AOPs) are highly valued in food and pharmaceutical industries due to their significant role in human function. This study introduces a novel approach to identifying robust AOPs using a deep generative model based on seq
Externí odkaz:
https://doaj.org/article/546bdcb34f0743a2ae2c1ee1f0c7c2ec