Kumar, Veena S. Mary, Y. Sheena Pradhan, Kiran Brahman, Dhiraj Mary, Y. Shyma Serdaroğlu, Goncagül Rad, Ali Shokuhi Roxy, M.S.
Published in
Heliyon
Organic chemistry; Pharmaceutical chemistry; Theoretical chemistry; DFT; Imidazole; MEP; QTAIM; Docking.
El Assiri, El Hassan Driouch, Majid Lazrak, Jamila Bensouda, Zakariae Elhaloui, Ali Sfaira, Mouhcine Saffaj, Taoufiq Taleb, Mustapha
Published in
Heliyon
Materials chemistry, Theoretical chemistry, Corrosion inhibition; DFT calculations; Principal components analysis; Partial least squares regression; Principal component regression; Artificial neural networks; Cross validation
Shukla, Akhilesh Kumar Chaudhary, Aniruddh Prasad Pandey, Jyoti
Published in
Heliyon
Organic chemistry, Theoretical chemistry, Hydroxamic acid; HOMO-LUMO; NLO; QTAIM; Molecular docking.
Dolai, Malay Saha, Urmila
Published in
Heliyon
Inorganic chemistry; Theoretical chemistry, Saloxime based Cu(II) complex; Synthesis and crystal structure determination; Supramolecular interaction; UV-Vis spectral studies; TD-DFT/B3LYP calculations; Catecholase activity study.
Chowdhury, Surid Mohammad Hossain, Md. Nuruzzaman Rafe, Md. Rajdoula
Published in
Heliyon
Pharmaceutical Chemistry, Theoretical Chemistry, 5-fluorouracil; Thymidylate synthase; Energy Optimization; Docking; ADME.
Ibrahim, Zakari Ya'u Uzairu, Adamu Shallangwa, Gideon Abechi, Stephen
Published in
Heliyon
In an attempt to design compounds with higher antimalarial activities, quantitative structure-activity relationship (QSAR) technique was utilized in the development of a molecular model for some synthesized 2'-substituted triclosan derivatives through a hybrid of the GA-MLR method. The model was found to have excellent statistical parameters (R2 = ...
Rahuman, M. Habib Muthu, S. Raajaraman, B.R. Raja, M. Umamahesvari, H.
Published in
Heliyon
Analytical chemistry, Organic chemistry, Theoretical chemistry, DFT; NBO; MEP; TD-DFT; Docking.
Lima, Daniel Rodrigues de Aguiar Filho, Sílvio Quintino do Oh, Laura Beatriz Camargo Dos Santos Pereira, Anna Karla Pereira, Douglas Henrique
Published in
Heliyon
The presence of internal rotation in sigma bonds is essential for conformational analysis of organic molecules and its understanding is of great relevance in chemistry, as well as in several other areas. However, for aromatic compounds that have substituent groups, withdrawers or donors of electron, there are no data in the literature to explain th...
Zhuang, Yuan Hu, Xiaotong Tang, Bin Wang, Siwei Cui, Anyang Hou, Keyong He, Yunhua Zhu, Liangqing Li, Wenwu Chu, Junhao
...
Published in
Scientific Reports
Gas-insulated switchgear (GIS) is widely used across multiple electric stages and different power grid levels. However, the threat from several inevitable faults in the GIS system surrounds us for the safety of electricity use. In order to improve the evaluation ability of GIS system safety, we propose an efficient strategy by using machine learnin...
Almatarneh, Mansour H. Alnajajrah, Asmaa Altarawneh, Mohammednoor Zhao, Yuming Halim, Mohammad A.
Published in
Scientific Reports
A detailed computational study of the atmospheric reaction of the simplest Criegee intermediate CH2OO with methane has been performed using the density functional theory (DFT) method and high-level calculations. Solvation models were utilized to address the effect of water molecules on prominent reaction steps and their associated energies. The str...