Computational Studies

1. DFT-Based Studies on Thermodynamic, Electronic, Optical, and Spectroscopic Aspects of Liquid Crystals: An Overview 2. Spectroscopic Signatures of Some Organic Compounds: Theory Meets Experiment 3. Exploring the Properties of Vincosamide-N-Oxide, a Biologically Active Natural Compound by Density Functional Theory 4. Drugs, Drug-Biomolecule Interactions, and Drugs Delivery Systems: Quantum Chemical Approaches 5. Graphene-Based Nanomaterials (GBNs) and Their Biomedical Applications 6. Concept and Applications of Biomolecular Simulations 7. Soft Computing Technique towards the Geometry Optimization of Atomic Clusters 8. 17 Atoms Magnesium Nanoclusters for Purification of Air-Forming Gases 9. Effect of Confinement in Bonding and Catalysis 10. Computational Studies on the NLO Properties of Molecules and Clusters Containing Excess Electrons 11. Organic Semiconducting Materials in Electronic Devices 12. Hydrogen Storage Efficiency of Isomeric Cu(I)-Triazine Complexes: In Quest of New Hydrogen Storage Material 13. Quantum Chemical Study on Pure and Silicon-Doped Activated Carbon Sheets 14. Quantum Computing in Materials: A Perspective