Article
Materials Science, Multidisciplinary
R. Takassa, A. E. Mouncharih, F. Elfatouaki, O. Farkad, S. Hassine, A. Ouahdani, E. A. Ibnouelghazi, D. Abouelaoualim
Summary: In this paper, the thermoelectric properties of small single walled carbon nanotubes (SWCNT) and three new nitrogen doping models are calculated using density functional theory (DFT) combined with Boltzmann's semi-classical transport theory. The results show that nitrogen doping significantly improves the thermoelectric properties of the pristine nanotube and are consistent with previous experiments and calculations.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Chemistry, Physical
Tao Li, Karl N. McCabe, Laurent Maron, Xuebing Leng, Yaofeng Chen
Summary: The study presents the synthesis and structural characterization of two calcium alkyl complexes supported by beta-diketiminato-based tetradentate ligands, as well as their catalytic properties in promoting redistribution reactions and cross-coupling between electron-withdrawing and electron-donating substrates. These findings offer insights into the mechanistic aspects of the reactions and highlight the potential of calcium complexes as versatile catalysts in organic synthesis, providing a new strategy for the development of organosilicon compounds.
Article
Nanoscience & Nanotechnology
R. Takassa, F. Elfatouaki, O. Farkad, S. Hassine, O. Choukri, A. E. Mouncharih, Y. Ijdiyaou, E. A. Ibnouelghazi, D. Abouelaoualim
Summary: This paper presents a density functional theory (DFT) study on the effect of new N-doping chains on the optical spectra of pristine single-walled carbon nanotubes (SWCNT) with chirality (3,3). The results demonstrate the anisotropy in optical properties, especially for applications in optical linear polarizers. The study also shows that the N-doping method used here is an effective tool for tuning the optical properties of SWCNTs for various technological applications.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2023)
Article
Materials Science, Multidisciplinary
Xudong Jiang, Wenyue Xue, Wenbin Lai, Dongdong Xia, Qiaomei Chen, Wei Ma, Weiwei Li
Summary: This study systematically investigated the effects of alkyl side units of double-cable conjugated polymers on the photovoltaic performance of single-component organic solar cells. It was found that polymers with longer alkyl side units exhibited lower charge carrier mobilities and efficiencies.
JOURNAL OF MATERIALS CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Luping Lyu, Rui Su, Ahmed El-Shafei
Summary: This paper fabricated cosensitized DSSCs using quinoxaline-based co-sensitizers and a ruthenium dye, and comprehensively assessed the effect of molecular architecture on the photovoltaic performance of devices. The results showed that bulky rigid quinoxaline-based co-sensitizers played a key role in enhancing the overall efficiency of DSSCs.
Article
Nanoscience & Nanotechnology
Keli Shi, Beibei Qiu, Can Zhu, Jia Yao, Xinxin Xia, Jinyuan Zhang, Lei Meng, Shihua Huang, Xinhui Lu, Yan Wan, Zhi-Guo Zhang, Yongfang Li
Summary: By synthesizing small molecule donors with different flexible side chains and blending them with acceptors to form SM-OSCs, it was found that adjusting the flexible side chains can significantly affect the photovoltaic performance of the devices. SM-OSC based on n-octyl chains demonstrated higher PCE value, possibly attributed to its better molecular stacking properties.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
Hira Karim, Shahnaz, Madeeha Batool, Mustansara Yaqub, Muhammad Saleem, Mazhar Amjad Gilani, Sobia Tabassum
Summary: Density functional theory (DFT) simulations were used to investigate the potential of doped phosphorenes for drug delivery, photothermal therapy, and photoimaging guided cancer diagnosis. The results showed that doping increased drug adsorption energy and drug release, as well as enhanced the polarity of the drug-carrying system. Therefore, doped phosphorenes could be potential candidates for photothermal therapy and photoimaging guided cancer diagnosis.
APPLIED SURFACE SCIENCE
(2022)
Correction
Polymer Science
Wang Chao, Fang Jie, Guan Chong, Hu Zhijie, Wu Ting, Xiao Chengyi, Li Weiwei
Summary: This study investigates the effects of alkyl chains modification on benzothiadiazole-based conjugated polymers on the photovoltaic performance of non-fullerene organic solar cells.
Article
Energy & Fuels
Aditya Tiwari, Geetika Bansal, Sangeeta Jana Mukhopadhyay, Ankur Bhattacharjee, Sayan Kanungo
Summary: This study extensively investigates the effects of Boron and Carbon substitutional doping/co-doping on the quantum capacitance of monolayer Phosphorene and finds that B/C co-doping significantly improves the quantum capacitance.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Chemistry, Multidisciplinary
Dan Xiong, Xiaoping Xiong, Ziran Chen, Wenhao Yu, Chun Feng, Hongmei Chen, Hailiang Ni, Biqin Wang, Keqing Zhao, Ping Hu
Summary: This study investigates the effects of alkyl chain and halogen atom substitution on the mesophase behavior of 1,2,3-triazole-based compounds, aiming to develop novel nematic-phase liquid-crystal materials for optical and photovoltaic devices. The introduction of halogen atoms at the 5-position of 1,2,3-triazole greatly broadens the mesogenic temperature range.
Article
Nanoscience & Nanotechnology
Javier Quinonero, Francisco J. Pastor, Jose M. Orts, Roberto Gomez
Summary: The study demonstrates that transparent NdFeO3 thin-film photocathodes are successfully prepared using a citric acid-based sol-gel procedure and thermal treatment in air. Doping with Mg2+ and Zn2+ significantly enhances the photoelectrocatalytic performance of NdFeO3.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
S. Amraoui, A. Feraoun, M. Kerouad
Summary: The conception and modeling of a photovoltaic cell were achieved by combining density functional theory and solar cell capacitance simulator. The study focused on the search for lead-free halide semiconductor perovskite materials, the choice of appropriate materials for the electron and hole transport layers, and the optimal thickness of the perovskite semiconductor. The results showed a high power conversion efficiency under optimized conditions, with Cu2O and WS2 as suitable materials for the transport layers and a perovskite thickness of 2 μm. The obtained photovoltaic cell model had an efficiency of 20.01%.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
P. Navaneethgowda, Yadav D. Bodke, B. Manjunatha, K. M. Mussuvir Pasha
Summary: The present work focuses on the synthesis of 3-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]-1,3-dihydro-2H-indol-2-one derivatives and their structural characterization using various analytical techniques. The molecular electrostatic potential (MEP) and global parameters were studied using DFT analysis. Additionally, the solvatochromic UV-Vis absorption behavior and optical band gap of the derivatives were investigated. Furthermore, the cytotoxic activity of the compounds against MCF-7 and HepG2 cell lines was evaluated.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Antonio Vazquez-Lopez, Ruth Martinez-Casado, Ana Cremades, David Maestre
Summary: Tin(II) oxide (SnO), as a promising p-type semiconducting oxide, faces challenges due to its oxidation towards the more stable SnO2. In this study, lithium-doped SnO nanostructures were synthesized through a hydrolysis process, showing similar morphology to undoped SnO but with changes in photoluminescence and electrical properties. Theoretical calculations were conducted to support experimental results. The stability of the material under temperature, UV, and VIS-laser irradiation was also investigated to determine its potential applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
Chengwei Xiao, Rongjian Sa, Zhitao Cui, Shuaishuai Gao, Wei Du, Xueqin Sun, Xintao Zhang, Qiaohong Li, Zuju Ma
Summary: The study systematically screened single non-precious transition metal (TM) and non-metal (NM) atom catalysts supported by N- and defective MoSi2N4 for hydrogen evolution reaction (HER), and found that the single O/P/Fe/Nb atom doped N-(Si-) defective MoSi2N4 monolayer exhibited excellent HER performance.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Emna Jaziri, Hitler Louis, Chaima Gharbi, Tomsmith O. Unimuke, Ernest C. Agwamba, Gideon E. Mathias, Wataru Fugita, Cherif Ben Nasr, Lamia Khedhiri
Summary: The synthesis, crystallography, and structural characterization of a novel perchlorate organic-inorganic hybrid material, 2,4-dichloroanilinium perchlorate, are reported in this study. The structure was characterized using FTIR and NMR techniques, and computational methods were employed to correlate experimentally observed spectroscopic properties and molecular electronic properties. The study explored molecular diversity through analysis of frontier molecular orbitals, natural bond orbital analysis, Hirshfeld surface analysis, and non-covalent interaction. Additionally, the anti-spasmodic activity of the compound was evaluated using molecular docking.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Engineering, Electrical & Electronic
Chioma G. Apebende, Goodness J. Ogunwale, Hitler Louis, Innocent Benjamin, Michael T. Kadiri, Aniekan E. Owen, Amanda-Lee E. Manicum
Summary: Recently, C60 fullerene and its derivatives have gained attention in nanomedicine due to their bioavailability and low toxicity. The interactions of nitrosourea (NU) drug with pristine and metal-doped MC59 were investigated using density functional theory. Metal-doped NU@MC59 complexes showed stronger interactions and chemically adsorbed on the metal-doped fullerene surfaces. Metal doping enhanced sensitivity and conductivity, making metal-doped fullerenes promising candidates for nitrosourea drug delivery in nanomedicine.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Chemistry, Applied
Wilfred Emori, Paul C. Okonkwo, Hitler Louis, Ling Liu, Ernest C. Agwamba, Tomsmith Unimuke, Peter Okafor, Atowon D. Atowon, Anthony Ikechukwu Obike, ChunRu Cheng
Summary: In order to develop environmentally friendly, biodegradable, cheap, and efficient corrosion inhibitors, researchers have isolated and tested chrysin from Populus tomentosa for its anticorrosion abilities on carbon steel. The results showed that chrysin is a potent corrosion inhibitor, and its performance is comparable to other phytocompounds and plant extracts. The novelty of this study lies in the use of a pure compound, advancing the commercialization of bio-based corrosion inhibitors.
PIGMENT & RESIN TECHNOLOGY
(2023)
Article
Chemistry, Organic
Aniekan E. Owen, Chioma M. Chima, Iqrar Ahmad, Wilfred Emori, Ernest C. Agwamba, Chun-Ru Cheng, Innocent Benjamin, Harun Patel, Eze F. Ahuekwe, Mmefone A. Ojong, Chioma B. Ubah, Amanda-Lee E. Manicum, Hitler Louis
Summary: In this study, chlorogenic acid was successfully isolated and characterized using various techniques. The compound showed good stability, drug-like properties and oral behavior. Molecular docking results indicated a high binding affinity of chlorogenic acid with proteins. Molecular dynamics simulation showed minor conformational changes in the protein structure. Therefore, chlorogenic acid has the potential to be an effective agent for cholera management.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Article
Physics, Condensed Matter
Destiny E. Charlie, Hitler Louis, Goodness J. Ogunwale, Ismail O. Amodu, Providence B. Ashishie, Ernest C. Agwamba, Adedapo S. Adeyinka
Summary: The effect of alkali metals (Li, Na, K) doping on tin-based X-SnI3 halide perovskite was investigated, and its impact on structural, electronic, phonon, thermodynamic, and X-ray core-level spectroscopic properties was analyzed. The results showed a clear correlation between the alkali metal's ionic radius, changes in lattice structural parameters, and the electronic band gap. The KSnI3 perovskite material exhibited the most desirable properties for solar cell device fabrication.
COMPUTATIONAL CONDENSED MATTER
(2023)
Article
Chemistry, Physical
Mohsen Doust Mohammadi, Hewa Y. Abdullah, Hitler Louis, Emmanuel E. Etim, Henry O. Edet
Summary: In this investigation, C59X nanocages (where X represents C, Si, Ge, B, Al, Ga, N, P, and As) were successfully employed as adsorbents for detecting DCS gas. The use of advanced density functional theory (DFT) methods, along with NBO bond order analysis, confirmed the remarkable interaction capabilities of C59Al and C59Ga nanocages with the gas. Comprehensive studies using QTAIM and NCI techniques further substantiated the preferential adsorption exhibited by C59Al and C59Ga nanocages in relation to DCS gas, providing unprecedented insights into the underlying intermolecular forces involved.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Hitler Louis, Innocent Benjamin, Anthony C. Iloanya, Chioma B. Ubah, Anthony E. Essien, Gideon A. Okon, Adedapo S. Adeyinka
Summary: The study found that Pxm_NH2_Ir@Gp can be used as an efficient material for delivering piroxicam to target cells. Additionally, it was observed that Pxm_NH2_Ir@Gp shows chemical reactivity towards the drug's adsorption.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Energy & Fuels
Udochukwu G. Chuwkwu, Hitler Louis, Henry O. Edet, Tomsmith O. Unimuke, Praise O. Olagoke, Adedapo S. Adeyinka
Summary: The potential of Ga12As12 as a hydrogen adsorbent and storage material was investigated using density functional theory computations. Results showed that Ga12As12 nanocluster can store up to four molecular hydrogens with a calculated gravimetric wt % of 5.71%, close to the DoE standard of 6.5%. Surface engineering can further improve the overall properties and suitability of Ga12As12 for hydrogen storage applications.
Article
Chemistry, Physical
Arulraj Ramalingam, Chinnaraja Duraisamy, Hitler Louis, Rajalakshmi Ramarajan, Anna Imojara, Sivakumar Sambandam, Innocent Benjamin
Summary: This study presents the synthesis and evaluation of a potential anti-muscular dystrophy drug. Computational and experimental results demonstrate its significant biological activity, indicating its potential as an effective treatment for muscular dystrophy.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Inorganic & Nuclear
Thayalaraj Christopher Jeyakumar, Rawlings A. Timothy, Obinna C. Godfrey, Rajendran Rajaram, Ernest C. Agwamba, Offiong E. Offiong, Hitler Louis
Summary: This study investigates the structural, electronic, molecular interactions, and molecular docking of a ruthenium diazide complex with potential applications in apoptosis regulation. The results suggest potential interactions between the complex and receptor proteins involved in caspase-mediated apoptosis, particularly in colon and breast cancer cell lines. This study provides valuable insights into the reactivity and potential applications of the complex in cancer treatment.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Remigius C. Anozie, Hitler Louis, Ibtehaj F. Alshdoukhi, Terkumbur E. Gber, Abdullah G. Al-Sehemi, Ernest C. Agwamba, Yasar N. Kavil, Sunday G. Olisaeloka, Festus O. Ogungbemiro, Adedapo S. Adeyinka
Summary: Tetracycline residues pose a threat to aquatic ecosystems, and the nanocomposite material Ca12O12-PEDOT exhibits excellent stability and photon absorption capability, suggesting its potential use in the photodegradation of tetracycline.
MATERIALS CHEMISTRY AND PHYSICS
(2024)
Article
Chemistry, Multidisciplinary
Favour A. Nelson, Hitler Louis, Innocent Benjamin, Rawlings A. Timothy
Summary: This study utilized density functional theory to investigate the electronic behavior of Se-doped graphitic carbon nanosystems with Fe-group transition metal coordination in the delivery of the antiretroviral drug zidovudine. The results showed that the Ru and Os coordination systems exhibited more favorable interaction with ZVD, potentially enhancing drug delivery efficiency. The study also revealed the controlled release mechanism of ZVD and identified that stability of ZVD_Ru_Se@C3N4 and ZVD_Fe_Se@C3N4 was governed by complex orbital interactions beyond reactivity.
Article
Chemistry, Multidisciplinary
Immaculata J. Ikot, Hitler Louis, Udochukwu G. Chukwu, Providence B. Ashishie, Thomas O. Magu, Ernest C. Agwamba, Adedapo S. Adeyinka
Summary: Density functional theory (DFT) and molecular mechanics were used to study the electronic structure, thermodynamics, and hydrogen storage potential of CsXBr3 (X = Be, Mg, Ca) cubic perovskites. The results showed that these perovskites have high stability and suitable hydrogen storage properties.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Chemistry, Analytical
Terkumbur E. Gber, Christopher A. Agida, Hitler Louis, Providence B. Ashishie, Daniel Oche, Ogonna F. Ede, Ernest C. Agwamba, Adedapo S. Adeyinka
Summary: This study investigates the potential of a boron-nickel graphene/poly[3,4-ethylenedioxythiophene] (B_Ni@GP_PEDOT) interface material as a sensor to detect and capture greenhouse gases. The simulations demonstrate that the material exhibits strong interactions with the gases and can effectively transfer energy and enhance stability.