27 results on '"Andriani, Karla F."'
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2. A ruthenium polypyridyl complex with the antihypertensive drug valsartan: Synthesis, theoretical calculations and interaction studies with human serum albumin
3. Theoretical Insights into Methane Activation on Transition-Metal Single-Atom Catalysts Supported on the CeO2(111) Surface.
4. Ab Initio Investigation of CH4 Dehydrogenation on a (CeO2)10 Cluster
5. Synthesis modification of hydroxyapatite surface for ethanol conversion: The role of the acidic/basic sites ratio
6. Ab initio Investigation of Ligand-Protected Copper and Zinc Nanoalloys
7. A How can we investigate A4B4 clusters?
8. Ab Initio Investigation of CH4 Dehydrogenation on a (CeO2)10 Cluster.
9. Investigation of the Stability Mechanisms of Eight-Atom Binary Metal Clusters Using DFT Calculations and k-means Clustering Algorithm
10. Ab initio investigation of the role of the d-states occupation on the adsorption properties of H2, CO, CH4 and CH3OH on the Fe13, Co13, Ni13 and Cu13 clusters
11. Ab Initio Investigation of CH4Dehydrogenation on a (CeO2)10Cluster
12. Role of quantum-size effects in the dehydrogenation of CH4 on 3d TMn clusters: DFT calculations combined with data mining.
13. A hybrid-DFT investigation of the Ce oxidation state upon adsorption of F, Na, Ni, Pd and Pt on the (CeO2)6 cluster
14. Role of quantum-size effects in the dehydrogenation of CH4on 3d TMnclusters: DFT calculations combined with data miningElectronic supplementary information (ESI) available: The data employed for the figures, as well as complementary analyses and additional technical details, are reported within the ESI. See DOI: 10.1039/d1cy01785c
15. Ab initio investigation of the role of the d-states occupation on the adsorption properties of H2, CO, CH4 and CH3OH on the Fe13, Co13, Ni13 and Cu13 clusters.
16. Ab initio insights into the structural, energetic, electronic, and stability properties of mixed CenZr15−nO30 nanoclusters
17. Shedding Light on the Hydrolysis Mechanism of cis, trans-[Ru(dmso)4Cl2] Complexes and Their Interactions with DNA—A Computational Perspective
18. In vivo and in silico anti-inflammatory mechanism of action of the semisynthetic (−)-cubebin derivatives (−)-hinokinin and (−)-O-benzylcubebin
19. A hybrid-DFT investigation of the Ce oxidation state upon adsorption of F, Na, Ni, Pd and Pt on the (CeO2)6 cluster.
20. Ab initio insights into the structural, energetic, electronic, and stability properties of mixed CenZr15−nO30 nanoclusters.
21. Understanding the interplay between π–π and cation–π interactions in [janusene–Ag]+ host–guest systems: a computational approach.
22. Shedding Light on the Hydrolysis Mechanism of cis, trans-[Ru(dmso)4Cl2] Complexes and Their Interactions with DNAA Computational Perspective.
23. Synthesis and Solvatochromism of Substituted 4-(Nitrostyryl)phenolate Dyes
24. Ab initio investigation of the role of the d-states occupation on the adsorption properties of H 2 , CO, CH 4 and CH 3 OH on the Fe 13 , Co 13 , Ni 13 and Cu 13 clusters.
25. A hybrid-DFT investigation of the Ce oxidation state upon adsorption of F, Na, Ni, Pd and Pt on the (CeO 2 ) 6 cluster.
26. Understanding the interplay between π-π and cation-π interactions in [janusene-Ag] + host-guest systems: a computational approach.
27. Shedding Light on the Hydrolysis Mechanism of cis, trans-[Ru(dmso) 4 Cl 2 ] Complexes and Their Interactions with DNA-A Computational Perspective.
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