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.

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