Recent Publications
41. Roy, L.; Mondal, B.; Neese, F.; Ye, S. "Theoretical Approach to Homogeneous Catalytic Reduction of CO2: Mechanistic Understanding to Build New Catalysts" in Carbon Dioxide Electrochemistry, Eds. Robert, M.; Costentin, C.; Daasbjerg, K., Royal Society of Chemistry, 2020. In Press (Link)
Last Five Years
40. Mondal, B.; Ye, S. Hidden Ligand Noninnocence: A Combined Spectroscopic and Computational Perspective. Coord. Chem. Rev. 2020, 213115.‡ (Link)
‡Special Issue dedicated to Prof. G. K. Lahiri’s 60th Birthday
39. Agasti, S.; Mondal, B.; Achar, T. K.; Sinha, S. K.; Anjana, S S.; Szabo, K. J.; Schoenebeck, F.; Maiti, D. Orthogonal Selectivity in C– H Olefination: Synthesis of Branched Vinylarene with Unactivated Aliphatic Substitution. ACS Catal. 2019, 9, 9606−9613.
38. Chang, H-C.‡; Mondal, B.‡; Fang, H.; Neese, F.; Bill, E.; Ye, S. EPR Signature of Tetragonal Low Spin Iron(V)-Nitrido and -Oxo Complexes Derived from the Electronic Structure Analysis of Heme and Non-Heme Archetypes. J. Am. Chem. Soc. 2019, 141, 2421-2434. (Link)
‡Joint First Author
37. Roy, L.; Al-Afyouni, M. H.; DeRosha, D. E.; Mondal, B.; Bill, E.; Brennessel, W. W.; Neese, F.; Ye, S.; Holland, P. L. Mechanism of Reduction of CO2 by a Masked Two-Coordinate Cobalt(I) Complex Through an Isolable Oxodicobalt(II) Species. Chem. Sci. 2019, 10, 918-929. (Link)
36. Mondal, B.; Neese, F.; Ye, S. “Computational Insights into Chemical Reactivity and Road to Catalyst Design: The Paradigm of CO2 Hydrogenation” in Non-Noble Metal Catalysis: Molecular Approaches and Reactions, Eds. Gebbink, R. J. M. K.; Moret, M‐E, Wiley VCH, 2018, pp. 33-48)‡ (Link)
‡Invited Book Chapter
35. Mondal, B.; Bill, E.; Neese, F.; Ye, S. Electronic Structure Contributions of Non-Heme Oxo-Iron(V) Complexes to the Reactivity. J. Am. Chem. Soc. 2018, 140, 9531−9544. (Link)
34. Kupper, C.‡; Mondal, B.‡; Serrano-Plana, J.; Klawitter, I.; Neese, F.; Costas, M.; Ye, S.; Meyer, F. Non-ClassicalSingle-State Reactivity of an Oxo-Iron(IV) Complex Confined to Triplet Pathways. J. Am. Chem. Soc. 2017, 139, 8939−8949. (Link)
‡Joint First Author
33. Ye, S.; Kupper, C.; Meyer, S.; Andris, E.; Navrátil, R.; Krahe, O.; Mondal, B.; Atanasov, M.; Bill, E.; Roithová, J.; Meyer, F.; Neese, F. Magnetic Circular Dichroism Evidence for an Unusual Electronic Structure of a Tetracarbene−Oxoiron(IV) Complex. J. Am. Chem. Soc. 2016, 138, 14312-14325. (Link)
32. Mondal, B.; Roy, L.; Neese, F.; Ye, S. High-Valent Iron-Oxo and -Nitrido Complexes: Bonding and Reactivity. Isr. J. Chem. 2016, 56, 763-772. (Link)
31. Mondal, B.; Neese, F.; Ye, S. Toward Rational Design of 3d Transition Metal Catalysts for CO2 Hydrogenation Based on Insights into Hydricity-Controlled Rate-Determining Steps. Inorg. Chem. 2016, 55, 5438-5444. (Link)
30. Mondal, B.; Neese, F.; Ye, S. Control in the Rate-Determining Step Provides a Promising Strategy To Develop New Catalysts for CO2 Hydrogenation: A Local Pair Natural Orbital Coupled Cluster Theory Study. Inorg. Chem. 2015, 54, 7192-7198. (Link)
29. Mondal, B.; Song, J.; Neese, F.; Ye, S. Bio-inspired mechanistic insights into CO2 reduction. Curr. Op. Chem. Biol. 2015, 25, 103-109. (Link)
28. Mondal, B.; Wilkes, R. D.; Percy, J. M.; Tuttle, T.; Black, R. J. G.; North, C. Towards a quantitative understanding of palladium metal scavenger performance: an electronic structure calculation approach. Dalton Trans. 2014, 43, 469-478. (Link)
27. Brown, J. A.; Cochrane, A. R.; Irvine, S.; Kerr, W. J.; Mondal, B.; Parkinson, J. A.; Paterson, L. C.; Reid, M.; Tuttle, T.; Andersson, S.; Nilsson, G. N. The Synthesis of Highly Active Iridium(I) Complexes and their Application in Catalytic Hydrogen Isotope Exchange. Adv. Synth. Catal. 2014, 356, 3551-3562.‡ (Link)
‡Inside Cover
26. Zhou, S.; Anderson, G. M.; Mondal, B.; Doni, E.; Ironmonger, V.; Kranz, M.; Tuttle, T.; Murphy, J. A. Organic super-electron- donors: initiators in transition metal-free haloarene-arene coupling. Chem. Sci. 2014, 5, 476-482.‡ (Link)
‡Cover Article
25. Cochrane, A. R.; Idziak, C.; Kerr, W. J.; Mondal, B.; Paterson, L. C.; Tuttle, T.; Andersson, S.; Nilsson, G. N. Practically convenient and industrially-aligned methods for iridium-catalysed hydrogen isotope exchange processes. Org. Biomol. Chem. 2014, 12, 3598-3603. (Link)
24. Doni, E.; Mondal, B.; O’Sullivan, S.; Tuttle, T.; Murphy, J. A. Overturning Established Chemoselectivities: Selective Reduction of Arenes over Malonates and Cyanoacetates by Photoactivated Organic Electron Donors. J. Am. Chem. Soc. 2013, 135, 10934-109.
23. Sen, K.; Mondal, B.; Pakhira, S.; Sahu, C.; Ghosh, D.; Das, A. K. Association reaction between SiH3 and H2O2: a computational study of the reaction mechanism and kinetics. Theor. Chem. Acc. 2013, 132, 1375-1391.
22. Sahu, C.; Sen, K.; Pakhira, S.; Mondal, B.; Das, A. K. Binding affinity of substituted ureido-benzenesulfonamide ligands to the carbonic anhydrase receptor: A theoretical study of enzyme inhibition. J. Comput. Chem. 2013, 34, 1907-1916.
21. Pakhira, S.; Mandal, D.; Mondal, B.; Das, A. K. Theoretical study of spectroscopy, interaction, and dissociation of linear and T- shaped isomers of RgClF (Rg = He, Ne, and Ar) van der Waals complexes. Struct. Chem. 2012, 23, 681-692.
20. Mandal, D.; Mondal, B.; Das, A. K. Nucleophilic Degradation of Fenitrothion Insecticide and Performance of Nucleophiles: A Computational Study. J. Phys. Chem. A 2012, 116, 2536-2546.
19. Mondal, B.; Ghosh, D.; Das, A. K. Theoretical study of [Si,O,C,O] species: Prediction of new species on triplet potential energy surface. Int. J. Quantum Chem. 2011, 111, 606-615.
18. Mondal, B.; Mandal, D.; Das, A. K. Pyrolysis of tert-Butyl tert-Butanethiosulfinate, t-BuS(O)St-Bu: A Computational Perspective of the Decomposition Pathways. J. Phys. Chem. A 2011, 115, 3068-3078.
17. Pakhira, S.; Mondal, B.; Das, A. K. Spectroscopic properties of I2-Rg (Rg = He, Ne, Ar) van der Waals complexes. Chem. Phys. Lett. 2011, 505, 81-86.
16. Bagchi, S.; Bhattacharyya, I.; Mondal, B.; Das, A. K. Structure, stability and energetics of ionic arsenic-water complexes. Mol. Phys. 2011, 109, 933-941.
15. Mandal, D.; Mondal, B.; Das, A. K. The association reaction between C2H and 1-butyne: a computational chemical kinetics study. Phys. Chem. Chem. Phys. 2011, 13, 4583-4595.
14. Ghosh, D.; Mondal, B.; Bagchi, S.; Kumar Das, A. Isomers of OCS and their reaction with H2O on singlet potential energy surface. Mol. Phys. 2010, 108, 3353-3364.
13. Mandal, D.; Mondal, B.; Das, A. K. Isomerization and Decomposition of a Model Nerve Agent: A Computational Analysis of the Reaction Energetics and Kinetics of Dimethyl Ethylphosphonate. J. Phys. Chem. A 2010, 114, 10717-10725.
12. Mondal, B.; Ghosh, D.; Das, A. K. Computational study on the doublet [H, S, Si, O] isomers: Structure, stability and dissociation. J. Mol. Struct. THEOCHEM 2010, 955, 78-83. (IF: 1.443)
11. Bhattacharyya, I.; Mondal, B.; Das, A. K. Structure, stability and dissociation of silanitriles RSiN (R = H2B, H2N, H2P). Struct. Chem. 2010, 21, 947-954.
10. Mondal, B.; Mandal, D.; Ghosh, D.; Das, A. K. Computational Study on the Growth of Gallium Nitride and a Possible Source of Oxygen Impurity. J. Phys. Chem. A 2010, 114, 5016-5025.
9. Bagchi, S.; Mondal, B.; Ghosh, D.; Das, A. K. Arsine and its fluoro, chloro derivatives: a computational thermochemical study. Mol. Phys. 2010, 108, 1-11.
8. Bhattacharyya, I.; Mondal, B.; Bera, N. C.; Das, A. K. Structures and Dissociation of Cyanogen Halides BrCN and ICN. Int. J. Quantum Chem. 2010, 110, 1165-1171.
7. Mondal, B.; Ghosh, D.; Das, A. K. New molecular species of potential interest to interstellar chemistry: A theoretical study of MgSiN, MgNSi and related species. Chem. Phys. 2009, 364, 105-110.
6. Ghosh, D.; Mondal, B.; Kumar Das, A. Spectroscopy and dissociation of sulfuryl halides SO2X2 (X=F, Cl). Mol. Phys. 2009, 107, 1811-1816.
5. Mondal, B.; Ghosh, D.; Das, A. K. Thermochemistry for silicic acid formation reaction: Prediction of new reaction pathway. Chem. Phys. Lett. 2009, 478, 115-119.
4. Ghosh, D.; Mondal, B.; Das, A. K. Theoretical study of spectroscopy and dissociation of SO2Br2 and SO2I2. Chem. Phys. Lett. 2009, 477, 28-31.
3. Mondal, B.; Bhattacharyya, I.; Ghosh, D.; Das, A. K. Potential energy surface and thermochemistry for the direct gas phase reaction of germane and water. Struct. Chem. 2009, 20, 851-858.
2. Mondal, B.; Bhattacharyya, I.; Bera, N. C.; Das, A. K. Dissociation and thermochemistry of methylsilanitrile and silylsilanitrile: implications for the chemistry of silicon in interstellar medium. Mol. Phys. 2009, 107, 157-164.
1. Mondal, B.; Bera, N. C.; Das, A. K. Stability, spectroscopic constants, and dissociation of CO2+: A theoretical study. Int. J. Quantum Chem. 2009, 109, 469-476.