Ansari A - Search Results

1

Tuning the photophysical properties of triphenylamine pyrazine-based dyes: role of π-spacers in DSSCs with iodine and copper-based redox shuttle.

Asha, Malhotra SS, Srivastava S, Gangwar MK, Mohapatra RK, Gupta MK, Ansari A. Asha, et al. Among authors: ansari a. J Mol Model. 2025 Sep 30;31(10):284. doi: 10.1007/s00894-025-06507-4. J Mol Model. 2025. PMID: 41026254

2

Photophysical properties of four-membered BN₃ heterocyclic compounds: theoretical insights.

Kumar M, Talakkal AK, Mohapatra RK, Ansari A. Kumar M, et al. Among authors: ansari a. J Mol Model. 2023 Oct 12;29(11):336. doi: 10.1007/s00894-023-05731-0. J Mol Model. 2023. PMID: 37828393

3

DFT and TDDFT exploration on the role of pyridyl ligands with copper toward bonding aspects and light harvesting.

Ahmed M, Gupta MK, Ansari A. Ahmed M, et al. Among authors: ansari a. J Mol Model. 2023 Nov 3;29(11):358. doi: 10.1007/s00894-023-05765-4. J Mol Model. 2023. PMID: 37919553

4

DFT and TDDFT exploration on electronic transitions and bonding aspect of DPA and PTDC ligated transition metal complexes.

Ahmed M, Malhotra SS, Yadav O, Monika, Saini C, Sharma N, Gupta MK, Mohapatra RK, Ansari A. Ahmed M, et al. Among authors: ansari a. J Mol Model. 2024 Apr 4;30(5):122. doi: 10.1007/s00894-024-05912-5. J Mol Model. 2024. PMID: 38570356

5

Structures, bonding aspects and spectroscopic parameters of morin, myricetin, and quercetin with copper/zinc complexes: DFT and TDDFT exploration.

Ahmed M, Sudhanshu, Malhotra SS, Alsubaie AS, El-Bahy SM, Mohapatra RK, Ansari A. Ahmed M, et al. Among authors: ansari a. J Mol Model. 2025 Feb 5;31(3):75. doi: 10.1007/s00894-025-06296-w. J Mol Model. 2025. PMID: 39907807

6

Electronic structures, bonding aspects and photophysical properties of N-heterocyclic carbene manganese complexes: DFT and TDDFT exploration.

Ahmed M, Kumar M, Subodh, Malhotra SS, Alsubaie AS, Gupta MK, Ansari A. Ahmed M, et al. Among authors: ansari a. J Mol Graph Model. 2025 Sep;139:109083. doi: 10.1016/j.jmgm.2025.109083. Epub 2025 May 17. J Mol Graph Model. 2025. PMID: 40403458

7

C-H bond activation by high-valent iron/cobalt-oxo complexes: a quantum chemical modeling approach.

Kumar M, Gupta MK, Ansari M, Ansari A. Kumar M, et al. Among authors: ansari m, ansari a. Phys Chem Chem Phys. 2024 Jan 31;26(5):4349-4362. doi: 10.1039/d3cp05866b. Phys Chem Chem Phys. 2024. PMID: 38235511

8

Safflower plant extract as a sustainable corrosion inhibitor for carbon steel in acidic media: a combined electrochemical and computational study.

Yousif QA, Malhotra SS, Bedair MA, Ansari A, Hadi AK. Yousif QA, et al. Among authors: ansari a. RSC Adv. 2025 Jun 23;15(26):21006-21025. doi: 10.1039/d5ra03333k. eCollection 2025 Jun 16. RSC Adv. 2025. PMID: 40551842 Free PMC article.

9

Theoretical study of the formation of metal-oxo species of the first transition series with the ligand 14-TMC: driving factors of the "Oxo Wall".

Monika, Kumar M, Somi, Sarkar A, Gupta MK, Ansari A. Monika, et al. Among authors: ansari a. Dalton Trans. 2023 Oct 10;52(39):14160-14169. doi: 10.1039/d3dt02109b. Dalton Trans. 2023. PMID: 37750348

10

High-performance corrosion inhibitors for carbon steel in hydrochloric acid: electrochemical and DFT studies.

A Yousif Q, Bedair MA, Abuelela AM, Ansari A, Malhotra SS, Fadel Z. A Yousif Q, et al. Among authors: ansari a. RSC Adv. 2025 Aug 13;15(35):28666-28688. doi: 10.1039/d5ra04952k. eCollection 2025 Aug 11. RSC Adv. 2025. PMID: 40861989 Free PMC article.

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