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Journal of Molecular Graphics & Modelling|May 12, 2025
A DFT study of physical properties of the new Cr2S2BrCl materialS Dahri, A Jabar, L Bahmad, et al.Journal of Molecular Graphics & Modelling|May 25, 2025
Effect of isomerism, inter-ring torsion angle and chain length in structural and electronic properties of oligothiophenes: computational studyBelgacem Bezzina, Safia Himri, Mohamed Tayeb Abedghars, et al.Journal of Molecular Graphics & Modelling|May 27, 2025
Unveiling the role of Pt doping on the sensor behavior of graphene-based ternary (Boron)x-(Nitrogen)y-(Carbon)z for (x=y=1, z=2) monolayer for detection of NO2 and SO2 gasesMustafa Habeeb Chyad, Abdulrahman T Ahmed, Shoira Formanova, et al.Journal of Molecular Graphics & Modelling|May 21, 2025
Generating a vast chemical space for high polar surface area triphenylamine polymers by machine learning-DFT calculations assisted reverse engineering for photovoltaicsAbrar U Hassan, Mamduh J AljaafrehJournal of Molecular Graphics & Modelling|July 27, 2025
Zwitterionic polymers as high-performance corrosion inhibitors: Ab-Initio quantum insights and experimental validation for iron-containing surfacesRodolfo Cisneros-Dévora, Enrique Soto-Castruita, Ricardo Cerón-Camacho, et al.Journal of Molecular Graphics & Modelling|July 10, 2025
Machine learning decision tree-based models for predicting the antibacterial activity of Lamiaceae essential oils against Staphylococcus aureusDaniel de Oliveira Miranda, Miller Santos Ferreira, Albert Katchborian-Neto, et al.Journal of Molecular Graphics & Modelling|July 18, 2025
Characterization of a novel thermostable α-amylase from Calothrix sp. using insilico approachesAlenna Crystiene Lima Farias de Sousa, Larissa Queiroz Dos Santos, Gabriel Albuquerque Xavier, et al.Journal of Molecular Graphics & Modelling|August 1, 2025
Revealing the water-catalyzed activation of Chikungunya virus non-structural protein 2 (nsP2)Emanuelly Karla Araújo Padilha, Júlio Cosme Santos da Silva, Edeildo Ferreira da Silva-JúniorJournal of Molecular Graphics & Modelling|June 3, 2025
Unveiling the chlorinated aliphatic hydrocarbon contaminants sensing properties of the biphenylene network through DFT calculationsErwin García-HernándezJournal of Molecular Graphics & Modelling|June 5, 2025
Manipulating high Curie temperature of Sm/Ag doped ZnO monolayers by first-principles GGA+U studyHao Yuan, Yanfang Zhao, Yuanbin Xiao, et al.Pageof 408