Chemistry Archives | Page 15 of 52

Accurate computation of aqueous pKas of biologically relevant organic acids: Overcoming the challenges posed by multiple conformers, tautomeric equilibria, and disparate functional groups with the fully black-box pK‑Yay method.

Pereira, R. W., & Ramabhadran, R. O. (2023). Accurate computation of aqueous pKas of biologically relevant organic acids: Overcoming the challenges posed by multiple conformers, tautomeric equilibria, and disparate functional groups with the fully black-box pK‑Yay method. Journal of Physical Chemistry A, 127(43), 9121-9138. DOI: 10.1021/acs.jpca.3c02977

Mechanistic insights into nitric oxide oxygenation (NOO) reactions of {CrNO}5 and {CoNO}8.

C. S., A. K., Das, S., Kulbir, Bhardwaj, P., Sk, M. P., & Kumar, P. (2023). Mechanistic insights into nitric oxide oxygenation (NOO) reactions of {CrNO}5 and {CoNO}8. Dalton Transactions, 52(44), 16492-16499. DOI: 10.1039/D3DT03177B

Interlayer, gallery-engineered graphene oxide using selective protection of mono-Boc-ethylenediamine as anode for sodium ion batteries.

Thushara, K. M., Ponraj, M. R., Mandal, S., … Pillai, V. K., & Bhagavathsingh, J. (2023). Interlayer, gallery-engineered graphene oxide using selective protection of mono-Boc-ethylenediamine as anode for sodium ion batteries. Journal of Energy Storage, 73. DOI: 10.1016/j.est.2023.109237

Exfoliated Graphene Oxide @ Sb2O3 Octahedrons as Alloy-Conversion Anode for High-Performance Na-Ion Batteries with P2-Type Na2/3Ni1/3Mn2/3O2 Cathode.

Subramanyan, K., Palmurukan, M. R., Lee, Y-S., & Aravindan, V. (2023). Exfoliated Graphene Oxide @ Sb2O3 Octahedrons as Alloy-Conversion Anode for High-Performance Na-Ion Batteries with P2-Type Na2/3Ni1/3Mn2/3O2 Cathode. Electrochimica Acta, 470. DOI: 10.1016/j.electacta.2023.143308

Dual palladium-photoredox-mediated regioselective acylation of carbazoles and Indolines.

Shahid, M., Punnya, A. J., Babu, S. S., Sarkar, S., & Gopinath, P. (2023). Dual palladium-photoredox-mediated regioselective acylation of carbazoles and Indolines. Journal of Organic Chemistry, 88(19), 13686-13698. DOI: 10.1021/acs.joc.3c01350

Controlled destabilization of caged circularized DNA oligonucleotides predicted by replica exchange molecular dynamics simulations.

Hamerla, C., Mondal, P., Hegger, R., & Burghardt, I. (2023). Controlled destabilization of caged circularized DNA oligonucleotides predicted by replica exchange molecular dynamics simulations. Physical Chemistry Chemical Physics, 25(38), 26132-26144. DOI: 10.1039/D3CP02961A

Probing enhanced electrochemical performance of poly (3,4-ethylenedioxy Thiophene) encapsulated 5.3 V spinel LiCoMnO4 cathode for Li-ion batteries.

Sreedeep, S., Lee, Y-S., & Aravindan, V. (2023). Probing enhanced electrochemical performance of poly (3,4-ethylenedioxy Thiophene) encapsulated 5.3 V spinel LiCoMnO4 cathode for Li-ion batteries. Advanced Sustainable Systems, 7(12). DOI: 10.1002/adsu.202300267

Isolation of (Aryl)‐ (Imino) Phosphide, and (Phosphaalkene) Amide Complexes of Alkali Metals from Carbene‐Phosphinidenes under Reductive‐Thermal Rearrangements.

Nag, E., Francis, M., Putta, D., & Roy, S. (2023). Isolation of (Aryl)‐ (Imino) Phosphide, and (Phosphaalkene) Amide Complexes of Alkali Metals from Carbene‐Phosphinidenes under Reductive‐Thermal Rearrangements. Chemistry – A European Journal, 29(65). DOI: 10.1002/chem.202302120

Bulk coassembly of zero-dimensional heterometallic halide hybrids for broadband white light emission and optical thermometry.

Marayathungal, J. H., Puthuparambil, N., Das, D. K., Kalyani, M., Bakthavatsalam, R., & Kundu, J. (2023). Bulk coassembly of zero-dimensional heterometallic halide hybrids for broadband white light emission and optical thermometry. Journal of Physical Chemistry C, 127(37), 18474-18484. DOI: 10.1021/acs.jpcc.3c03645

Divergence in CH-alkylation of indoles under Mn-catalysis.

Mondal, A., Kumar, R., Suresh, A. K., Sahoo, M. K., & Balaraman, E. (2023). Divergence in CH-alkylation of indoles under Mn-catalysis. Catalysis Science & Technology, 13(19), 5745-5756. DOI: 10.1039/D3CY01044A