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Publications (13)
- Computational studies of reactivity descriptors, electronic and nonlinear optical properties of multifunctionalized fullerene ylide with acetylsalicylic acid Save
- DFT studies of the structural, chemical descriptors and nonlinear optical properties of the drug dihydroartemisinin functionalized on C60 fullerene Save
- Predictive calculation of structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule from ab initio and DFT methods Save
- A density functional theory (DFT) study of the doping effect on 2-cyano-3- [4 (diphenylamino) phenyl] acrylic acid Save
- Density functional theory study of optoelectronic, nonlinear optical, piezoelectric and thermodynamic properties of poly (3,4-ethylenedioxythiophene), poly(3,4-ethylenedioxyselenophene) and their derivatives Save
- Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules theophylline and theobromine Save
- Study of the molecular structure, electronic and chemical properties of Rubescin D molecule Save
- Study of the structural, chemical descriptors and optoelectronic properties of the drugs Hydroxychloroquine and Azithromycin Save
- Theoretical study of optoelectronic properties of the molecule 2-cyano-3-[4-(diphenylamino)phenyl] acrylic acid Save
- Computational study of reactivity and solubility of Rubescin D and E molecules in gas phase and in solvent media using Hartree-Fock and DFT methods Save