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Indian Institute of Science Education and Research, Kolkata
 
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List of Publications

  1. A Grid-Based Gauge-Invariant Non-Perturbative Solution of the Schrödinger Equation for Diatomic Molecules in Strong Magnetic Fields; Nikhil Yenugu, Ashwani K. Tiwari and Sangita Sen J. Chem. Theory Comput. , XXXX , XXXX (2025). Link

  2. Two-Dimensional Confinement Effects on the Dynamical Aspects of CO Oxidation over Pt(111);
    N. Tiwari, S. Ghosh and A. K. Tiwari J. Phys. Chem. C, (“Alec Wodtke Festschrift” Special Issue), 129 (4), 1988-1999 (2025). Link

  3. Jahn-Teller and pseudo-Jahn-Teller effects on the vibronic structure of the photoionized spectrum of cyanopropyne; Karunamoy Rajak and A. K. Tiwari J. Chem. Phys., 161, 144303 (2024). Link

  4. Confinement Effects of Two-dimensional Surfaces on Water Adsorption and Dissociation over Pt(111); N.Tiwari and A. K. Tiwari ChemPhysChem, 25, e202400586 (2024). Link

  5. Efficient Control of Electron Localization and Probability Modulation with Synthesized Two-Color Intense Laser Pulses; S. Ghosh, G. Pandey and A. K. Tiwari J. Phys. Chem. A, 128, 6423–6439 (2024). Link

  6. A superhard sp2–sp3 hybridized orthorhombic carbon allotrope with conductive property under extreme pressure; N. Mukherjee, G. Shukla and A. K. Tiwari Electron. Struct., 6, 015004 (2024). Link

  7. Strong Laser Field-Driven Coupled Electron–Nuclear Dynamics: Quantum vs Classical Description; G. Pandey, S. Ghosh and A. K. Tiwari J. Phys. Chem. A, 127, 9206–9219 (2023). Link

  8. Bicyclic (alkyl)(amino)carbene (BICAAC) in a dual role: activation of primary amides and CO2 towards catalytic N-methylation; N. Gautam, R. Logdi, Sreejyothi P., A. Roy, A. K. Tiwari and Swadhin K. Mandal Chem. Sci., 14, 5079-5086 (2023). Link

  9. Computational Study of NO + CO Reaction on Pd(111) Surface: Effect of Lattice Sites on the Adsorption and Reactivity; Nayanthara K.J., S. Roy and A. K. Tiwari J. Chem. Sci., (Special issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems), 135, 23 (2023). Link

  10. Dissociative ionization of H2 molecule under strong elliptically polarized laser field: Carrier-envelope phase and orientation effect; G. Pandey, S. Ghosh and A. K. Tiwari Phys. Chem. Chem. Phys., 24, 24582-24592 (2022). Link

  11. Effect of Temperature on CO Oxidation over Pt(111) in Two-Dimensional Confinement; N. Tiwari, S. Hariharan and A. K. Tiwari J. Chem. Phys., 157, 144701 (2022). Link

  12. Mode Selective Chemistry for the Dissociation of Methane on Efficient Ni/Pt-Bimetallic Alloy Catalysts; S. Roy and A. K. Tiwari Phys. Chem. Chem. Phys., (Special themed collection: Festschrift Wolfgang E. Ernst: Electronic & Nuclear Dynamics in Molecules, Clusters, and on Surfaces), 24, 16596-16610 (2022). Link

  13. Oxygen-Induced Dissociation of a Single Water Molecule in Confined 2-D Layers: A Semiempirical study; M. Majumder and A. K. Tiwari ChemPhysChem, 23, e202200242 (2022). Link

  14. Attosecond coupled electron-nuclear dynamics of H2 molecule under intense laser fields; G. Pandey and A. K. Tiwari Eur. Phys. J. D, 76, 75 (2022). Link

  15. Bicyclic (alkyl)(amino)carbene (BICAAC) as a metal-free catalyst for reduction of nitriles to amines ; N. Gautam, R. Logdi, Sreejyothi P., N. M. Rajendran, A. K. Tiwari and Swadhin K. Mandal Chem. Commun., 58, 3047-3050 (2022). Link

  16. Schematic Design of Metal-Free NHC-Mediated Sequestering and Complete Conversion of SO2 to Thiocarbonyl S-Oxide Derivatives at Room Temperature ; R. Logdi, A. Bag and A. K. Tiwari J. Phys. Chem. A., 126, 221-229 (2022). Link

  17. Competitive Reactivity of SO2 and NO2 with N-heterocyclic Carbene : A Mechanistic Study ; R. Logdi, A. Bag and A. K. Tiwari J. Phys. Chem. A., 125, 5718-5725 (2021). Link

  18. Effcient Water-Gas Shift Catalysts for H2O and CO Dissociation using Cu-Ni Step Alloy Surfaces; S. Roy and A. K. Tiwari J. Phys. Chem. C., 125, 13819-13835 (2021). Link

  19. Controlling the ultrafast dynamics of HD+ by the carrier-envelope phases of an ultrashort laser pulse: A quasi-classical dynamics study; G. Pandey, D. Dey and A. K. Tiwari J. Phys. Chem. A., 124, 9710-9720 (2020). Link

  20. Multifold enhancement in water dissociation with Ag/Ni bimetallic alloy surfaces; S. Ghosh and A. K. Tiwari Surf. Sci., 701, 121695 (2020). Link

  21. Controlling Chemical Reactions with Laser Pulses; D. Dey and A. K. Tiwari Acs. Omega (Invited Mini-Review Article), 5, 17857-17867 (2020). Link

  22. Energetics and dynamics of CH4 and H2O dissociation on metal surfaces; S. Roy, Nayanthara K. J., N. Tiwari and A. K. Tiwari Int. Rev. Phys. Chem. (Invited Review Article), 39 (3), 267-318 (2020). Link

  23. DFT based engineering of N-heterocyclic carbenes to exacerbate its activity for SO2 fixation and storage ; R. Logdi, A. Bag and A. K. Tiwari J. Mol. Graph. Model., 93, 107437 (2019). Link

  24. H2O dissociation on step Ni(211) surface: Mode selectivity under vibrational adiabaticity ; S. Roy, Nayanthara K. J. and A. K. Tiwari J. Indian Chem. Soc. (Invited Article for the Speical Issue on "Theoretical and Computational Chemistry"), 96, 883-893 (2019). Link

  25. Controlling Electron Dynamics with Carrier Envelope Phases of a Laser Pulse ; D. Dey, D. Ray and A. K. Tiwari J. Phys. Chem. A., 123, 4702-4707 (2019). Link

  26. Effects of alloying on mode-selectivity in H2O dissociation on Cu/Ni bimetallic surfaces ; S. Ghosh, D. Ray and A. K. Tiwari J. Chem. Phys., 150, 114702 (2019). Link

  27. Coherent control of selective bond breaking: HOD in the A-state revisited ; D. Dey, A. K. Tiwari and N. E. Henriksen Chem. Phys. Lett., 716, 131-133 (2019). Link

  28. HOD on Ni(111): Ab Initio Molecular Dynamics Prediction of Molecular Beam Experiments ; D. Migliorini, F. Nattino, A. K. Tiwari and G-Jan. Kroes J. Chem. Phys., 149, 244706 (2018). Link

  29. Effect of Intrinsic Properties of Anions on the Electrocatalytic Activity of NiCo2O4 and NiCo2OxS4-x Grown by Chemical Bath Deposition; S. Ganguli, S. Das, S. Kumari, H. R. Inta, A. K. Tiwari and V. Mahalingam Acs Omega, 3, 9066-9074 (2018). Link

  30. Controlling Heterogeneous Catalysis of Water Dissociation Using Cu–Ni Bimetallic Alloy Surfaces: A Quantum Dynamics Study; D. Ray, S. Ghosh and A. K. Tiwari J. Phys. Chem. A, 122, 5698-5709 (2018). Link

  31. Pt-Ni Subsurface Alloy Catalysts: An Improved Performance toward CH4 Dissociation; S. Roy, H. Seenivasan and A. K. Tiwari J. Phys. Chem. C, 122, 10857-10870 (2018). Link

  32. Water Adsorption and Dissociation on Copper/Nickel Bimetallic Surface Alloys: Effect of Surface Temperature on Reactivity; S. Ghosh, H. Seenivasan and A. K. Tiwari J. Phys. Chem. C, 121, 16351 (2017).Link

  33. Water Dissociation on Ni(100), Ni(110) and Ni(111) surfaces: Reaction Path Approach to Mode Selectivity; H. Seenivasan, Bret Jackson and A. K. Tiwari J. Chem. Phys, 146, 074705 (2017).Link

  34. Coupled Electron-Nuclear Dynamics on H2+ Within Time-Dependent Born-Oppenheimer Approximation; D. Dey and A. K. Tiwari J. Phys. Chem. A, 120, 8259 (2016).Link

  35. Effect of Vibrational Pre-Excitation on the Dissociation Dynamics of HOD2+; D. Dey and A. K. Tiwari J. Phys. Chem. A, 120, 2629 (2016).Link

  36. Supramolecular polyelectrolyte complex (SPEC): pH dependent phase transition and exploitation of its carrier properties; S. Biswas, E. Mani, A. Mondal, A. K. Tiwari and S. Roy Soft Matter, 12, 1927 (2016). Link

  37. Phase-only laser control in the weak-field limit: Two-pulse control of IBr photofragmentation revisited; A. K. Tiwari and N. E. Henriksen J. Chem. Phys., 144, 014306 (2016).Link

  38. Selective breaking of bonds in water with intense, 2-cycle, infrared laser pulses; D. Mathur, K. Dota, D. Dey, A. K. Tiwari, J. A. Dharmadhikari, A. K. Dharmadhikari, S. De, and P. Vasa; J. Chem. Phys., 143, 244310 (2015).Link

  39. A DFT Study of Temperature Dependent Dissociation Mechanism of HF in HF(H2O)7 Cluster; Swatantra K. Yadav, Hirdyesh Mishra and A. K. Tiwari, J. Chem. Sci., 127, 1839, (2015). Link

  40. Enhancing methane dissociation with nickel nanoclusters; H. Seenivasan and A. K. Tiwari, Comp. Theor. Chem., 1064, 7 (2015). Link

  41. Pulse-train control of photofragmentation at constant field energy; A. K. Tiwari and N. E. Henriksen J. Chem. Phys., 141, 204301 (2014). Link

  42. The Dissociative Chemisorption of Methane on Ni and Pt Surfaces: Mode-selective Chemistry and the Effects of Lattice Motion; S. Nave, A. K. Tiwari and B. E. Jackson J. Phys. Chem. A, 118, 9615 (2014)(Feature Article). Link

  43. Water adsorption and dissociation on Ni(110): How is it different from its close packed counterparts?; H. Seenivasan and A. K. Tiwari J. Chem. Phys, 140, 174704 (2014). Link

  44. Quantum dynamics on S(1D) + H2 reaction: Effect of orientation and rotation; D. Dey, and A. K. Tiwari Eur. Phys. J. D, 68, 169 (2014). Link

  45. Laser-pulse-shape control of photofragmentation in the weak-field limit; A. K. Tiwari, D. Dey, and N. E. Henriksen Phys. Rev. A, 89, 023417 (2014). Link

  46. Water dissociation on Ni(100) and Ni(111): Effect of surface temperature on reactivity; H. Seenivasan and A. K. Tiwari J. Chem. Phys, 139, 174707 (2013). Link

  47. A search for the sulphur hexafluoride cation using intense, few cycle laser pulses, K. Dota, A. K. Dharmadhikari, J. A. Dharmadhikari, K. Patra, A. K. Tiwari and D. Mathur; J. Chem. Phys, 139, 194302 (2013). Link

  48. Behavior of Water Dimer under the influence of External Electric Fields; A. Mondal, H. Seenivasan, S. Saurav and A. K. Tiwari Indian J. Chem. A, 52A, 1056 (2013). (Special issue on Complex Chemical Systems) Link

  49. Non-Perturbative Dynamics of Molecules in Intense, Few Cycle Laser Fields: Experimental and Theoretical Progress ; D. Mathur, and A. K. Tiwari. A book chapter in "Concepts and Methods in Modern Theoretical Chemistry" Chapter 6, (2013). Link

  50. Water Dissociation on Cu(111): Effects of Molecular Oriention, Rotation and Vibration on Reactivity; A. Mondal, H. Seenivasan, and A. K. Tiwari, J. Chem. Phys. 137, 094708 (2012). Link

  51. Quantum Dynamics of H2+ in Intense Laser Fields on Time-Dependent Potential Energy Surfaces; M. Garg, A. K. Tiwari, and D. Mathur J. Phys. Chem. A 116, 8762 (2012). Link

  52. An Uncatalyzed Aldol Reaction of Thiazolidinediones; S. Paladhi, A. Chauhan, K. Dhara, A. K. Tiwari, and J. Das Green Chemistry 14, 2990 (2012). Link

  53. Unique Emission from Norbornene Derived Terpyridine – A Selective Sensor for G-type Nerve Agent Surrogates; S. Sarkar, A. Mondal, A. K. Tiwari, and R. Shunmugam, Chem. Comm. 48, 4223 (2012). Link

  54. Intense 2-cycle laser pulses induced time-dependent bond hardening in a polyatomic molecule; K. Dota, M. Garg, A. K. Tiwari, J.A. Dharmadhikari, A.K. Dharmadhikari and D. Mathur, Phys. Rev. Lett. 108, 073602 (2012). (This paper has been selected for the March 2012 issue of Virtual Journal of Ultrafast Science) Link

  55. Quantum dynamics of proton migration in H2O dications: formation of H2+ on ultrafast timescales; M. Garg, A. K. Tiwari and D. Mathur, J. Chem. Phys. 136, 024320 (2012). (This paper has been selected for the February 2012 issue of Virtual Journal of Ultrfast Science) Link

  56. Density Functional Studies of Endosulfan and its Interaction with Glycine and GABA; C.N. Ramachandran, B.K. Mishra, and A.K. Tiwari, J. Chem. Sci. 124, 203 (2012). Link

  57. The Temperature Dependence of Methane Dissociation on Ni(111) and Pt(111): Mixed Quantum-Classical Studies of the Lattice Response; A. K. Tiwari, S. Nave and B. Jackson, J. Chem. Phys. 132, 134702 (2010). Link

  58. Methane Dissociation and Adsorption on Ni(111), Pt(111), Ni(100), Pt(100), and Pt(110)-(1x2): Energetic Study; S. Nave, A. K. Tiwari and B. Jackson, J. Chem. Phys. 132, 054705 (2010). Link

  59. Methane Dissociation on Ni(111): A New Understanding of Lattice Effect; A. K. Tiwari, S. Nave and B. Jackson, Phys. Rev. Lett. 103, 253201 (2009). (This paper was highlighted in Chemical & Engineering News) Link

  60. Importance of Coriolis Coupling on Isotopic Branching in (He, HD+) Collisions; A. K. Tiwari, S. Kolakkandy, N. Sathyamurthy, J. Phys. Chem.A, 113, 9568 (2009). Link

  61. Selective Bond Breakage within HOD Molecule using Optimized Femtosecond Laser Ultraviolet Pulses; A. K. Tiwari, K.B. Moller, N.E. Henriksen, Phys. Rev. A,78, 65402(2008). (This paper has been selected for the January 2009 issue of Virtual Journal of Ultrafast Science) Link

  62. Controlling the Spreading of Wave Packets of a Dissociating Molecule; A. K. Tiwari, K.B. Moller, N.E. Henriksen, Chem. Phys. Lett. 450, 6, (2007). Link

  63. Effect of Reagent Rotation on Isotopic Branching in (He, HD+) Collisions; A. K. Tiwari and N. Sathyamurthy, J. Phys. Chem. A, 110, 11200 (2006). Link

  64. Structure and Stability of Salicylic Acid-Water Complexes and Effect of Molecular Hydration on the Spectral Properties of Salicylic acid; A. K. Tiwari and N. Sathyamurthy, J. Phys. Chem. A, 110, 5960 (2006). Link

  65. Isotopic Branching in (He,HD+) Collisions; A. K. Tiwari, A. N. Panda and N. Sathyamurthy, J. Phys. Chem. A, 110, 389, (2006). Link

  66. Preferential Scattering of One Isotopomer Over Another in (He, HD+) Collisions; A. K. Tiwari and N. Sathyamurthy, Chem. Phys. Lett. 414, 509, (2005). Link
 
 
 
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