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Page 1
Borophene via Micromechanical Exfoliation.
Chahal S, Ranjan P, Motlag M, Yamijala SSRKC, Late DJ, Sadki EHS, Cheng GJ, Kumar P. Chahal S, et al. Adv Mater. 2021 Aug;33(34):e2102039. doi: 10.1002/adma.202102039. Epub 2021 Jul 16. Adv Mater. 2021. PMID: 34270846
The role of the destination substrates is held crucial in determining the final phase of the transferred sheet. The exfoliation energy is calculated by density functional theory. Molecular dynamics simulations are used to simulate the exfoliation process. ...Successful dem …
The role of the destination substrates is held crucial in determining the final phase of the transferred sheet. The exfoliation energy …
Design and Synthesis of BODIPY-Hetero[5]helicenes as Heavy-Atom-Free Triplet Photosensitizers for Photodynamic Therapy of Cancer.
Koli M, Gupta S, Chakraborty S, Ghosh A, Ghosh R, Wadawale AP, Ghanty TK, Patro BS, Mula S. Koli M, et al. Chemistry. 2023 Oct 13;29(57):e202301605. doi: 10.1002/chem.202301605. Epub 2023 Jul 28. Chemistry. 2023. PMID: 37314387
This is the first report on the relationship between the twisting angle and the ISC efficiency in twisted BODIPY-based compounds. Theoretical calculations showed that energy gap of the S1 and T1 states decreases in BODIPY-hetero[5]helicene as compared to planar BODIPY. ...
This is the first report on the relationship between the twisting angle and the ISC efficiency in twisted BODIPY-based compounds. Theoretica …
Water Mapping and Scoring Approaches to Predict the Role of Hydration Sites in the Binding Affinity of PAK1 Inhibitors.
Biswal J, Jayaprakash P, Rayala SK, Venkatraman G, Rangasamy R, Poopandi S, Jeyakanthan J. Biswal J, et al. Comb Chem High Throughput Screen. 2022;25(4):660-676. doi: 10.2174/1386207324666210308110646. Comb Chem High Throughput Screen. 2022. PMID: 33687876
To understand the relevance of biological activity from computational approaches, the compounds were scored against generated water maps to obtain WM/MM deltaG binding energy. Moreover, molecular dynamics analysis was performed for the highly active compound to understand …
To understand the relevance of biological activity from computational approaches, the compounds were scored against generated water maps to …
16 results