| Issue |
Section |
Title |
File |
| Vol 58, No 1 (2017) |
Article |
A theoretical study of the solvent effect on the interaction of C20 and N2H2 |
|
| Vol 58, No 7 (2017) |
Article |
Theoretical approach to the molecular structure, chemical reactivity, molecular orbital analysis, spectroscopic properties (IR, UV, NMR), and NBO analysis of deferiprone |
|
| Vol 58, No 7 (2017) |
Article |
Computational study of osmabenzyne: The solvent effects on the structure and spectroscopic properties (IR, NMR) |
|
| Vol 59, No 8 (2018) |
Article |
Theoretical Study of the Arene Ligand Effect on the Structure and Properties of Cr(CO)3(Arene) Complexes (Arene = Benzene, Biphenyl, Triphenly, Tetraphenyl) |
|
| Vol 59, No 8 (2018) |
Article |
A Computational Approach for Hydrolysis of the Third-Generation Anticancer Drug: Trans-Platinum(Ii) Complex of 3-Aminoflavone |
|
| Vol 59, No 1 (2018) |
Article |
Solvent Effects on the Structure And Spectroscopic Properties of the Second-Generation Anticancer Drug Carboplatin: A Theoretical Insight |
|
| Vol 59, No 3 (2018) |
Article |
Theoretical Study of Tautomerization in 1,5-Dimethyl-6-Thioxo-1,3,5-Triazinane-2,4-Dione |
|
| Vol 59, No 5 (2018) |
Article |
Analysis of the Interaction Between the C20 Cage and cis-Ptcl2(NH3)2: A DFT Investigation of the Solvent Effect, Structures, Properties, and Topologies |
|
| Vol 59, No 5 (2018) |
Article |
Exploration of Solvent Effects on the Spectroscopic Properties (Ir and 13C NMR) in the OsCl3(≡CCH2CMe3)(PH3)2 Carbyne Complex |
|
| Vol 59, No 5 (2018) |
Article |
Theoretical Study of the Solvent Effect on the Electronic and Vibrational Properties of [CpFe(CO)2(NCS)] and [CpFe(CO)2(SCN)] Linkage Isomers |
|
| Vol 60, No 4 (2019) |
Article |
Effect of the External Electric Field on the Electronic Structure and Aromaticity of Iridabenzene: A DFT Study |
|
| Vol 60, No 5 (2019) |
Article |
Computational Investigation of the Pseudo Jahn–Teller Effect on the Structure and Chemical Properties of Perhaloethene Anions |
|
| Vol 60, No 5 (2019) |
Article |
Stability, Electronic, and Structural Features of the Conformers of 2-Methyl-1,3,2-Diheterophosphinane 2-Oxide (Heteroatom = O, S, Se): DFT and NBO Investigations |
|
| Vol 60, No 11 (2019) |
Article |
Substituent Effect on the Acidity Strength of para-C6H4XB(OH)2 Boronic Acid: A Theoretical Investigation |
|
