Computational and Theoretical Chemistry

Работ: 13

Журнал · ISSN 2210-271X

Surface interaction and inhibition mechanism prediction of Aciclovir molecule on Fe (110) using computational model based on DFT, RDF and MD simulation
Valentine Chikaodili Anadebe, F. E. Abeng, Abhinay Thakur +4
СтатьяMetal-Organic Frameworks: Synthesis and ApplicationsComputational and Theoretical Chemistry2024Цитирований: 12
ABI
Enhancing the H2S and SO2 sensing capabilities of WS2 nanosheets by transition metal (Mo, Nb, Zr) adsorption: A DFT study
Fadhil Faez, Farag M. A. Altalbawy, Prakash Kanjariya +6
СтатьяGas Sensing Nanomaterials and SensorsComputational and Theoretical Chemistry2025Цитирований: 1
ABI
Two-dimensional metallic Si2BC as a promising and high-performance anode material for magnesium-ion batteries: A DFT study
Qamar Abuhassan, Mohamed Abu Shuheil, Luma Hussain Saleh +8
СтатьяAdvancements in Battery MaterialsComputational and Theoretical Chemistry2026Цитирований: 1
ABI
An enhanced adsorption of paracetamol drug using the iron-encapsulated boron carbide nanocage: DFT outlook
Mohamed J. Saadh, Mustafa Nasrat Abdulraheem, Hanan Hassan Ahmed +7
СтатьяBoron and Carbon Nanomaterials ResearchComputational and Theoretical Chemistry2023Цитирований: 0
ABI
A DFT study of eugenol adsorption onto pure and Si-doped Al12N12 and B12N12 fullerene-like nanocages
Vincent de Paul Zoua, Fritzgerald Kogge Bine, Ismaèl Figapka Pagoré +2
СтатьяBoron and Carbon Nanomaterials ResearchComputational and Theoretical Chemistry2024Цитирований: 0
ABI
Enhanced Corrosion-Inhibition performance of amino Gossypol: A comprehensive theoretical study
Khasan Berdimuradov, Elyor Berdimurodov, Brahim El Ibrahimi +7
СтатьяSemiconductor materials and interfacesComputational and Theoretical Chemistry2024Цитирований: 0
ABI
Theoretical investigation of Al-doped biphenylene as efficient sensor for phosgene detection
Ali B.M. Ali, Abdulrahman T. Ahmed, Maher Ali Rusho +7
СтатьяAdvanced biosensing and bioanalysis techniquesComputational and Theoretical Chemistry2025Цитирований: 0
ABI
DFT analysis of dimethyl fumarate interactions with B12N12 and B24 nanoclusters for enhanced anticancer drug delivery
Ali Zamani, Fadhel F. Sead, Irwanjot Kaur +3
СтатьяBoron Compounds in ChemistryComputational and Theoretical Chemistry2025Цитирований: 0
ABI
Investigation of the detection of Thioguanine anti-cancer drug by using of X12O12 (X = mg, Zn) nanocage
Mustafa Habeeb Chyad, Abdulrahman T. Ahmed, Gaurav Sanghvi +7
СтатьяElectrochemical sensors and biosensorsComputational and Theoretical Chemistry2025Цитирований: 0
ABI
Tailoring the adsorption properties of iridium and osmium cluster functionalized WSe2 nanosheets towards NO2, SO2 and SO2F2 molecules: A DFT study
Fadhil Faez, Shoira Formanova, Pinank Patel +7
Статья2D Materials and ApplicationsComputational and Theoretical Chemistry2025Цитирований: 0
ABI
Permeation behavior of CO2, H2S, and CH in imidazolium-based ionic liquids: A molecular dynamics study
Akbar Kodirov, Mohamed Kheireddine Aroua, Jamoliddin Razzokov
СтатьяIonic liquids properties and applicationsComputational and Theoretical Chemistry2025Цитирований: 0
ABI
Theoretical investigation of the adsorption behaviors of mercaptopurine drug on the Pd and Pt functionalized MoSe2 nanosheets: Applications to drug delivery systems
Munthar Kadhim Abosaoda, Farag M. A. Altalbawy, Nikunj Rachchh +7
Статья2D Materials and ApplicationsComputational and Theoretical Chemistry2025Цитирований: 0
ABI
Unveiling the mechanism of enhanced SO₃ sensing on P-doped T-graphene: The critical roles of donor-acceptor interactions and dopant hybridization
Qamar Abuhassan, G. PadmaPriya, Subhashree Ray +8
СтатьяGas Sensing Nanomaterials and SensorsComputational and Theoretical Chemistry2025Цитирований: 0
ABI