Pure and Cu, Fe, and Zn-doped CNTs as novel drug carriers for dacarbazine Sahar YazarlooMohammad Reza Zardoost Regular Article 10 January 2023 Article: 12
Origin invariant molecular orbital decomposition of optical rotation Ty BaldufMarco Caricato Research 08 January 2023 Article: 11
Degradation by hydrolysis of three triphenylmethane dyes: DFT and TD-DFT study Djamel TaharchaoucheNadjia LatelliHenry Chermette Research 08 January 2023 Article: 10
Janus behavior of Au atoms interacting with fluorine Huta BanjadeAaron ShahPuru Jena Research 06 January 2023 Article: 9
MP2 study of the adsorption of CO2 onto the water monomer, dimer and trimer Daniel B. LawsonJordan Pappas Research 04 January 2023 Article: 8
Accuracy of electronic density calculated using an optimally tuned range-separated hybrid functional Soumyajit Sarkar Research 04 January 2023 Article: 7
First principles study on stability of base and precious metals pentlandite-like compounds Kgwajana B. MolalaPeace P. MkhontoPhuti E. Ngoepe Research 03 January 2023 Article: 6
Theoretical investigation of the structure and spectroscopy of uranium oxide species Houssyen YousfiNour el Houda BensiradjOurida Ouamerali Research 30 December 2022 Article: 5
New Au(III)- and Fe(III)-based complexes of bio-pharmacological interest: DFT and in silico studies Yassamina ArbiaSoraya AbtoucheMeziane Brahimi Research 24 December 2022 Article: 4
Designing metal-free organic superalkalis by modifying benzene: a theoretical perspective Subhendu SarkarTanay DebnathAbhijit K. Das Research 23 December 2022 Article: 3
Study of the hydrogen evolution properties of cluster ConMoS (n = 1–5) using density functional theory Zhi-Yao WangZhi-Gang FangJia Song Research 23 December 2022 Article: 2
The antioxidant activity of N-E-caffeoyl and N-E-feruloyl tyramine conformers and their sulfured analogs contribution: density functional theory studies Asma BahloulAli BenayahoumKhaldoun Bachari OriginalPaper 05 December 2022 Article: 1