1. B. Kharpan, A. Shyam, R.Nandi, S. Paul, P. C. Paul, P. Mondal, D. Kumar, S. Choudhury, S. Ray. Antiparasitic activity, DNA/BSA binding interaction, molecular docking and DFT studies of mesogenic l-leucine based Schiff base and its derivatize Cu (II) and Zn (II) complexes. Journal of Molecular Structure, 1304, 2024.

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2. B. Kharpan, S. Paul, A. Shyam, P. C. Paul, S. Choudhury, P.Mondal. Glycine methyl ester based Schiff base bearing long alkoxy arm and its zinc(II) and copper(II) complexes: Synthesis, mesomorphism, photoluminescence, CT-DNA interaction and DFT study.  Journal of Molecular Structure, 1291, 135968, 2023.

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3. A. K. Pradhan, A Shyam, P Mondal. Quantum chemical investigations on the hydrolysis of gold (III)-based anticancer drugs and their interaction with amino acid residues. ACS omega, 6 (42), 28084-28097, 2021.

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4. A. Shyam, A. K. Pradhan, P. Mondal. Remote N–H activation of indole aldehydes: an investigation of the mechanism, origin of selectivities, and role of the catalyst. New Journal of Chemistry. New Journal of Chemistry, 46 (6), 2761-2776, 2022.

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5. A. K Pradhan, A Shyam, A Dutta, P Mondal. Quantum Chemical Investigation on Hydrolysis of Orally Active Organometallic Ruthenium (II) and Osmium (II) Anticancer Drugs and Their Interaction with Histidine. The Journal of Physical Chemistry B. 126 (46), 9516-9527, 2022.

 

6.  A. Shyam, A. K. Pradhan,  P. Mondal, A Density Functional Theory Study on Et-BAC-Catalyzed 1, 6-Conjugate Addition of p-Chlorobenzaldehyde to p-Quinone Methide for the Synthesis of α, α′-Diarylated Ketones. The Journal of Organic Chemistry,  2021, 86, 13, 9040–9054.

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7. A. Shyam, A. K. Pradhan,  P. Mondal, A density functional theory investigation on bis (diethylamino) cyclopropenylidene catalyzed synthesis of 1, 4‐bifunctional compounds. Journal of Physical Organic Chemistry, 2021, e4219.

 

8. A. K. Pradhan, A. Shyam, P. Mondal, A Detailed Quantum Chemical Investigation on Hydrolysis Mechanism of Osmium (III) Anticancer Drug,(ImH)[trans-OsCl4 (DMSO)(Im)](Os-NAMI-A; Im= imidazole). New Journal of Chemistry, 2021, 45, 5682.

 

9. A. Shyam, A. K. Pradhan, P. Mondal; “Mechanistic Insights into the N-Heterocyclic Carbene Catalyzed Synthesis of α,δ-Diketones: A DFT Approach’’ ChemistrySelect, 2020, 5, 11996– 12008. 

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5. Abhijit Shyam, Paritosh Mondal; “Theoretical Insight towards Mechanism, Role of NHC and DBU in the Synthesis of Substituted Quinolines’’ Chemistry Select, 2020, 5(4), 1300–1307. 

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10. Abhijit Dutta, Amit Kumar Pradhan, Fei Qi, Paritosh Mondal; “Computation-led design of pollutant gas sensors with bare and carbon nanotube supported rhodium alloys’’ Monatshefte Für Chemie - Chemical Monthly, 2020, 151, 159–171.

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11. Amit Kumar Pradhan, Paritosh Mondal;  “Quantum chemical investigation on the interaction of cysteine and DNA purine bases with aquated ruthenium(III) anticancer drug (ImH)[trans-RuCl4(Im)2]’’ Computational and Theoretical Chemistry, 2020, 112664.

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12. Abhijit Dutta, Paritosh Mondal ; “Density functional theory study of structure, electronic and magnetic properties of non-metal (Group 13) doped stable Rhn(n=2−8)Rhn(n=2−8) clusters and their catalytic activities towards methanol activation” Journal of Chemical Sciences 2018,130, 2.

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13. Paritosh Mondal,  Abhijit Dutta; “ Density Functional Approach Towards the Adsorption of molecular Hydrogen as well as the Formation of Metal Hydride on Bare and Activated Carbon Supported Rhodium Clusters” J. Phys. Chem. C 2018. 1222916925-16939.

14. Paritosh Mondal, Abhijit Dutta ; “ Density functional studies on structural, electronic and magnetic properties of Rhn (n = 9–20) clusters and O–H bond of methanol activation by pure and rutheniumdoped rhodium ” Theoretical Chemistry Accounts, 2018, 138, 7-14.

15. Abhijit Dutta, Paritosh Mondal; “A density functional study on the electronic structure, nature of bonding and reactivity of NO adsorbing Rh 0/±n (n= 2–8) clusters” New Journal of Chemistry 2018, 42, 1121-1132.

16. Dharitri Das, Paritosh Mondal: Quantum Chemical Studies on Detail Mechanism of Nitrosylation of NAMI-A-HSA Adduct. The Journal of Physical Chemistry B 07/2015; 119(33)., DOI:10.1021/acs.jpcb.5b05071

17. Paritosh Mondal, Dharitri Das: Interaction of ruthenium(ii) antitumor complexes with d(ATATAT)2 and d(GCGCGC)2: A theoretical study. New Journal of Chemistry 01/2015; 39(4)., DOI:10.1039/C4NJ02118E

18. Paritosh Mondal, Dharitri Das, Abhijit Dutta: Interactions of the aquated forms of ruthenium (III) anticancer drugs with protein: A detailed Molecular docking and QM/MM investigation. RSC Advances 11/2014; 4(105)., DOI:10.1039/C4RA10630J

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