Theoretical investigation of some transition metal sulfides nanomaterials: CDFT approach Prabhat RanjanBobby SolankiRamon Carbó-Dorca Regular Article 12 April 2023 Article: 39
Electrophilicity-based charge transfer for developing aquatic-quantitative structure toxicity relationships (Aqua-QSTR) Zeeshan ArifPrakrity SinghJaganathan Padmanabhan Regular Article 12 April 2023 Article: 38
Insights into the excited state hydrogen bond and proton transfer behaviors associated with solvent polarity for NHBQ fluorophore: a theoretical study Hao DongBing JinXiaoxiao Li Regular Article 12 April 2023 Article: 37
First-principles calculations of SnCo as potential anode materials for high-performance lithium-ion batteries and beyond Zhuonan HuangMeiguang Zhang Regular Article 12 April 2023 Article: 36
First-principles calculations on the micro-solvation of 3d-transition metal ions: solvation versus splitting water Y. Bhargav KumarNandan KumarG. Narahari Sastry Research 01 April 2023 Article: 35
Structure and stability of a new set of noble gas insertion compounds, XNgOPO(OH)2 (X = F, Cl, Br; Ng = Kr, Xe, Rn): an in silico investigation Ranita PalGourhari JanaPratim Kumar Chattaraj Research 01 April 2023 Article: 34
Unveiling the mechanism, selectivity, solvent and temperature effects on the [3 + 2] cycloaddition reaction of N-methyl-C-(2-furyl) nitrone with maleimide derivatives from the molecular electron density theory perspective Moulay Driss MellaouiNivedita AcharjeeKhalid Abbiche Research 30 March 2023 Article: 33
The study of the PES and the reaction mechanism between ketene and Lithium Carbenoids and the formation of cyclopropanone Daniel VillablancaSasha GazzariBárbara Herrera Research 17 March 2023 Article: 32
