Related references
Note: Only part of the references are listed.
Article
Biochemical Research Methods
Abrar U. Hassan et al.
Summary: This paper created a series of new dyes by altering their functionalization with various electron acceptor functional groups, and explored their nonlinear optical responses through calculations. It was found that all the dyes showed potential NLO features.
JOURNAL OF FLUORESCENCE
(2023)
Article
Biochemistry & Molecular Biology
Abrar U. U. Hassan et al.
Summary: In this study, a series of non-fullerene acceptor organic dyes were designed and their structures and properties were investigated for organic solar cells. The key properties including bandgap, ionization potential, maximum absorption wavelength, and electron injection were calculated and analyzed. The intramolecular charge transfer process and stability were also studied. It was found that some dyes exhibited promising nonlinear optical properties, providing a reference for the research and development of new organic optoelectronic materials.
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Chemistry, Multidisciplinary
Hitler Louis et al.
Summary: Theoretical study on the adsorption and detection of HMS-CH3O4S gas on transition metal doped fullerene surfaces was conducted using DFT. It was found that C23Cr and C23Ti surfaces exhibited better sensing properties, and the adsorption phenomenon was best described as chemisorption. Weak interactions were mainly attributed to van der Waal's interaction in HMS-C23Cr and strong hydrogen bond interaction in HMS-C23Ti.
JOURNAL OF THE IRANIAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Fredrick C. Asogwa et al.
Summary: Carboxamide derivatives containing p-toluenesulfonamide functionality were synthesized using zinc chloride catalyst. The synthesized compounds were characterized and their electronic structure, reactivity indexes, and bioactive potentials were investigated. The results of molecular anti-plasmodial simulation showed that these compounds, especially HIMBPNP with an indole group, are effective drug candidates for malaria. This research provides a suitable platform for the discovery and biological assessment of new anti-malaria drugs.
Article
Biochemistry & Molecular Biology
Abrar U. Hassan et al.
Summary: In this study, new visible light harvesting dyes (MBR1-MBR5) with silyl based anchoring abilities on semiconducting units were designed for future dye-solar cell applications. DFT calculations were used to evaluate their unique D-pi-A (semiconductor) molecular structures. The goal of the study was to enhance the optical performance in the visible region by deriving a novel dye structure (MBR) from the chemical structure of mordant black dye (MB) and introducing electron acceptor semiconducting units (MBR1-MBR5).
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Chemistry, Multidisciplinary
Patrick M. Utsu et al.
Summary: The reactivity, stability, bond interactions, and antibacterial potential of coordination polymers constructed with pyridyl oxime and benzene tricarboxylate linkers were investigated using theoretical simulation. The most reactive complex was found to be [Ni(BTC)2(PyOx)2], while [Co(BTC)2(PyOx)2] was the most stable complex. Molecular docking analysis showed that [Ni(BTC)2(PyOx)2] exhibited the most favorable docking score and excellent hydrogen bond interaction, suggesting its potential in combating multidrug resistance pathogens.
JOURNAL OF THE INDIAN CHEMICAL SOCIETY
(2023)
Article
Materials Science, Multidisciplinary
Faheem Abbas et al.
Summary: This study focuses on designing small molecules based on five bithienothiophene (BTTI) central cores to explore their optoelectronic properties as potential donor candidates for organic solar cells (OSCs) and HTMs. The newly fabricated molecules show excellent operational efficiency, higher Voc, and relatively high power conversion efficiency (PCE) compared to the reference molecule. The modification scheme proves to be a promising approach in designing proficient photovoltaic materials.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Mustafa Kurban et al.
Summary: The size-dependent adsorption performance of ZnO nanoclusters as drug delivery carriers has been investigated. The results showed that ZnO nanoclusters can effectively adsorb the favipiravir drug, and the interaction between (ZnO)(18) nanoclusters and favipiravir exhibited the highest adsorption energy. The study reveals the potential of ZnO nanoclusters as drug delivery carriers.
STRUCTURAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Abrar U. Hassan et al.
Summary: In this paper, we designed and studied new dyes with anchoring groups for semiconductor surfaces in dye-sensitized solar cells (DSSCs). The computational results showed that these dyes had good electron-donating properties and a red shift in their absorption wavelengths, and the inclusion of a thiophene spacer increased the absorbance peak. These findings provide insights for the design of novel DSSCs with improved stability and efficiency.
STRUCTURAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Ernest E. Ekereke et al.
Summary: In this study, the effects of Be, Ca, and Mg alkali-earth metals doping on the electronic properties, structural ability, and quantum capacitance of -Al12N12 and -Al12N12 were investigated using density functional theory (DFT) computation. The results showed that -Al12N12@Be and -Al12N12@Ca had larger energy gaps and higher second-order stabilization energy. The maximum quantum capacitance was observed in -Al12N12@Be and -Al12N12@Ca.
MONATSHEFTE FUR CHEMIE
(2023)
Article
Chemistry, Multidisciplinary
Diana O. O. Odey et al.
Summary: This study investigated the interaction between gallic acid and its derivatives (methylgallic acid and ethylgallic acid) with cytosine, the most reactive part of DNA. The results showed that methylgallate had the highest interaction energy and strongest H-bond interaction with cytosine, making it suitable for drug design. Ethylgallic acid showed weak interaction with cytosine, and both derivatives have great potential for drug design. These findings are important for the development of phytomedicines with antioxidant properties.
Article
Green & Sustainable Science & Technology
D. O. Odey et al.
Summary: In this study, the adsorption of COCl2 gas on metal-doped graphene nanoflakes and heteroatom-decorated graphene nanoflakes (Ni, B, N, and P) was investigated using density functional theory. The results show that both the metal-doped and decorated surfaces can adsorb COCl2 gas, with higher adsorption energy observed on the metal-doped graphene. Quantum theory and non-covalent interaction analysis confirm that the interaction between COCl2 and the model surfaces is mainly non-covalent. Therefore, the studied graphene nanoflake models can be considered as effective gas-sensing materials.
MATERIALS TODAY SUSTAINABILITY
(2023)
Article
Materials Science, Multidisciplinary
Inyang Oyo-Ita et al.
Summary: The development of gas sensors is interesting due to their remarkable ability to detect pollutants. In this study, SiC (Nanotube) models doped with Rh, Ir, and Co were investigated for their adsorption of acrolein. Doping significantly affected the electronic properties of the nanotubes and enhanced the sensitivity and adsorption properties of the doped systems, confirming their suitability for acrolein adsorption. The non-covalent nature of the interaction between the adsorbate and adsorbent was found to dominate the adsorption behavior in all systems, indicating excellent adsorptive behavior.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2023)
Article
Chemistry, Physical
John A. Agwupuye et al.
Summary: Novel antimicrobial drugs are required to combat the resistance of microbes and bacteria to modern drugs by targeting essential elements of bacterial metabolism. This study evaluates the biological activity and structural properties of methyl 2,8-dichloro-1,2-dihydroquinoline-3-carboxylate (CMDP 2) through density functional theory (DFT) calculations, suggesting its potential in antibacterial therapy. The compound shows a strong interaction with the omega B97XD functional and has a satisfactory antibacterial property compared to 2-chloroquino-line-3-carbaldehyde (CMPD 1). CMDP 2 could be a good starting material for the development of effective antibacterial drugs.
CHEMICAL PHYSICS IMPACT
(2023)
Article
Chemistry, Physical
Michael A. Akpe et al.
Summary: Chlorpyrifos, an organophosphate insecticide, acaricide and miticide, is mainly used for controlling foliage and soil-borne insect pests. Excessive release into the environment can cause acute health effects including eye irritation, skin rashes, blisters, blindness, dizziness and even death. Researchers have recently been interested in finding a nanostructure that can detect and sense the presence of Chlorpyrifos Insecticide (CPI) in the environment.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Bassey E. Inah et al.
Summary: Burning hydrocarbons as fuel, a major contributor to global warming, can introduce hydrocarbons into the environment through their use as fuels and chemicals or through accidents. This study used density functional theory (DFT) to investigate the adsorption behavior of C2H4, CH4, and H2 on nitrogen and sulfur-doped graphene quantum dot surfaces. Theoretical calculations showed stable and favorable gas adsorption on the doped surfaces. The calculated adsorption energies, as well as parameters from quantum theory of atoms in molecules (QTAIM) and natural bond orbitals (NBO), confirmed the stability and intermolecular interactions of the surfaces. GQD_N and GQD_S were found to be good adsorbents for C2H4, CH4, and H2 gases, respectively.
CHEMICAL PHYSICS IMPACT
(2023)
Article
Chemistry, Physical
Terkumbur E. Gber et al.
Summary: In this study, functionalized boron-doped graphene surfaces were evaluated for the delivery of a hydroxyurea anticancer drug. The analysis showed that COOH@BGP/HXU exhibited the most favorable reactivity and M2 nanocarrier demonstrated the most suitable characteristics for drug delivery. These findings are promising for the development of an efficient and targeted drug delivery system to enhance cancer treatment outcomes.
CHEMICAL PHYSICS IMPACT
(2023)
Article
Materials Science, Multidisciplinary
Hitler Louis et al.
Summary: This study investigates the electronic structure, reactivity, and electrochemical performance of a pyrenetetrone-based carbonyl compound using density functional theory (DFT) calculations. The results show that the Li(3)A compound has the highest energy gap and electron density, indicating its superior stability and electrochemical performance in carbonyl-based lithium-ion batteries.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Ededet A. Eno et al.
Summary: The rate of bacterial resistance to antibiotics is faster than the rate of discovery of new antibiotic classes. In this study, a new compound's antibacterial activity was investigated using theoretical computations and molecular docking methods, and its absorption, distribution, metabolism, excretion, and toxicity profiles were predicted using computer simulations.
JOURNAL OF THE INDIAN CHEMICAL SOCIETY
(2022)
Article
Biochemistry & Molecular Biology
Eslam B. Elkaeed et al.
Summary: A nicotinamide-based derivative was designed as an antiproliferative VEGFR-2 inhibitor and demonstrated good binding ability and drug-likeness through molecular docking, MD simulations, MM-GBSA, and DFT studies. In vitro experiments also confirmed the compound's inhibitory effects on cancer cell proliferation.
Article
Chemistry, Multidisciplinary
Mbang I. I. Ofem et al.
Summary: This research focuses on the synthesis, characterization, and investigation of the electronic, structural, photophysical, and photovoltaic properties of a novel compound. Density functional theory and time-dependent density functional theory were used to study the properties of the compound. The results showed that the compound has stiff and smooth nature, and the photovoltaic properties are in good agreement with experimental findings.
Article
Chemistry, Multidisciplinary
Iskender Muz et al.
Summary: This study investigates the adsorption of CH4 and CO2 gases on zinc oxide nanoclusters using density functional theory (DFT). The results show that CH4 tends to be physically adsorbed while CO2 is chemisorbed on the nanoclusters. Furthermore, the adsorption of these gases leads to a decrease in electrical conductivity.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2022)
Article
Multidisciplinary Sciences
Hitler Louis et al.
Summary: This study investigated the catalytic activity of four engineered nanostructured materials for the hydrogen evolution reaction (HER) by using density functional theory calculations. The results showed that the Ag-decorated material exhibited the highest catalytic activity, and the engineered Ag-decorated and Ni-doped systems possessed good surface stability.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Multidisciplinary
Chioma G. Apebende et al.
Summary: This study investigates the effects of activating and deactivating groups on naphthalene using density functional theory. Through aromaticity indices, natural bond orbitals, and spectroscopic studies, it is found that the first ring in naphthalene has the strongest aromatic strength and contributes the most to the aromaticity with the density of states boundary molecular orbital.
RESULTS IN CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Hitler Louis et al.
Summary: This paper investigates the potential of nickel complexes of nicotinic acid hydrazide ligand as a gas-sensor and adsorbent material for H2S gas using density functional theory calculations. The results show excellent sensing performance and stability of the nickel complexes.
Article
Chemistry, Multidisciplinary
Chioma G. Apebende et al.
Summary: Breast cancer is the most prevalent cancer worldwide, and despite efforts in therapeutics and early detection, the mortality rate continues to increase. This study focuses on the development of a potential bioactive anti-cancer agent and evaluates its efficacy through various analyses. The findings suggest that the studied structure has potential for formulation and mitigation of breast cancer.
CHEMISTRY AFRICA-A JOURNAL OF THE TUNISIAN CHEMICAL SOCIETY
(2022)
Article
Engineering, Environmental
Goodness J. Ogunwale et al.
Summary: This study investigated the potential applications of pristine, Au-, Ir-decorated C60 fullerenes in HU and NU drugs detection using Density Functional Theory (DFT) approach. The results showed that Au-and Ir-decorated fullerenes have stronger interactions with the HU and NU drugs compared to pristine C60, with Ir-metal decoration improving the reactivity and electronic sensitivity of C60 towards the drugs.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Materials Science, Multidisciplinary
Ankit Roy et al.
Summary: Research has shown that increasing the number of elements in high-entropy alloys does not necessarily improve their structural properties, with low- and medium-entropy alloys sometimes exhibiting superior hardness and Young's modulus. The predominant strengthening mechanisms in multicomponent alloys are intrinsic lattice distortion and cohesive energies derived from mixing multiple atom types.
MATERIALS CHARACTERIZATION
(2021)
Article
Engineering, Electrical & Electronic
Iskender Muz et al.
JOURNAL OF ELECTRONIC MATERIALS
(2020)
Article
Engineering, Electrical & Electronic
Iskender Muz et al.
JOURNAL OF COMPUTATIONAL ELECTRONICS
(2020)
Article
Chemistry, Physical
Liudmil Antonov
THEORETICAL CHEMISTRY ACCOUNTS
(2020)
Article
Energy & Fuels
Beenish Tahir et al.
Review
Chemistry, Multidisciplinary
Eleni Nestoros et al.
CHEMICAL COMMUNICATIONS
(2018)
Review
Engineering, Biomedical
Mirhamed Hajimiri et al.
JOURNAL OF BIOMEDICAL MATERIALS RESEARCH PART A
(2015)
Article
Chemistry, Physical
Dorj Odkhuu et al.
Article
Chemistry, Physical
S. Jarmelo et al.
JOURNAL OF PHYSICAL CHEMISTRY B
(2012)
Article
Chemistry, Multidisciplinary
Bhooshan C. Popere et al.
Article
Chemistry, Organic
Lian-Gang Zhuo et al.
ASIAN JOURNAL OF ORGANIC CHEMISTRY
(2012)
Review
Chemistry, Multidisciplinary
Patanjali Kambhampati
ACCOUNTS OF CHEMICAL RESEARCH
(2011)
Review
Chemistry, Organic
Andrzej Sygula
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2011)
Article
Medicine, Research & Experimental
Yu-Hung Chen et al.
MOLECULAR PHARMACEUTICS
(2007)
Review
Chemistry, Multidisciplinary
Yao-Ting Wu et al.
Article
Chemistry, Physical
AK Kandalam et al.
JOURNAL OF PHYSICAL CHEMISTRY A
(2005)
Article
Oncology
ED Kirson et al.
Article
Chemistry, Physical
A Dkhissi et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2003)
Article
Materials Science, Multidisciplinary
A Zoroddu et al.
