Welcome to the research group homepage of Prof Amalendu Chandra

      IIT Kanpur

Dept of Chemistry





 Modelling Lab







    Welcome to Prof Amalendu Chandra group Homepage

    He obtained his Ph.D from Indian Institute of Science, Bangalore, India in 1991.
    After a postdoc at the University of British Columbia, he joined IIT Kanpur in 1993.

    Educational qualifications (Graduation onwards):



      University of Burdwan, India
      University of Burdwan, India
      Indian Institute of Science, Bangalore

    • Izaac Walton Killam Postdoctoral Fellowship, University of British Columbia, Canada, 1992-93
    • Associate of Indian Academy of Sciences, Bangalore, 1994
    • Young Scientist Medal of Indian National Science Academy, New Delhi, 1995
    • Anil Kumar Bose Memorial Award of Indian National Science Academy, New Delhi, 1997
    • Alexander-Von Humboldt Fellowship, Germany, 2002-2003
    • Fellow of Indian Academy of Sciences, Bangalore, 2004
    • Bronze medal from Chemical Research Society of India, 2006
    • Ramanna Fellowship, DST, Government of India, 2006-2009, 2010-2013
    • Shanti Swarup Bhatnagar Award, CSIR, Government of India, 2007
    • Rahul and Namita Gautam Chair Professorship, 2008-2011
    • Sajani Kumar Roy Memorial Chair Professorship, 2011-2014
    • Fellow of Indian National Science Academy (FNA), 2013
    • J. C. Bose National Fellowship, DST, Government of India, 2013-2018
    • Silver medal of Chemical Research Society od India (CRSI),2015
    • N. C. Nigam chair professor, IIT Kanpur, 2015-2018
    • Fellow of National Academy of Sciences, India (FNASc), 2017
    • J. C. Bose National Fellowship, DST, Government of India, 2018-2023
    • JSPS Invitational Fellowship of the Japan Society for the Promotion of Science, 2022.

    Major scientific fields of interest:
    • Structure and dynamics of molecular solutions in bulk and confined systems
    • Hydration structure and dynamics of charge defects in clusters and solutions
    • Chemical reaction dynamics in condensed phases and in clusters
    • Molecular properties of solid-liquid, liquid-liquid and liquid-vapour interfaces
    • Structure and dynamics of supercooled and supercritical fluids
    • Structure, dynamics and energetics of biological systems: Protein aggregation
    • Reaction pathways and free energy landscapes of enzymatic reactions
    • Theoretical vibrational spectroscopy: 2D-IR and Sum Frequency Generation Spectroscopy
    • Computer simulations of clusters, surfaces, interfaces and bulk condensed phases using classical and quantum methods.

    Selected Publications

    1. All-Atom Simulations of Human ACE2-Spike Protein RBD Complexes for SARS-CoV‑2 and Some of its Variants: Nature of Interactions and Free Energy Diagrams for Dissociation of the Protein Complexes
      S. Dutta, B. Panthi, and A. Chandra,
      J. Phys. Chem. B 126, 5375-5389 (2022).

    2. A QM/MM Simulation Study of Transamination Reaction at the Active Site of Aspartate Aminotransferase: Free Energy Landscape and Proton Transfer Pathways
      S. Dutta Banik, A. Bankura, and A. Chandra,
      J. Comp.. Chem. B 41, 2684-2694 (2020).

    3. Anisotropic structure and dynamics of the solvation shell of a benzene solute in liquid water from ab-initio molecular dynamics simulations
      A. Choudhary, and A. Chandra,
      Phys. Chem. Chem. Phys. 18, 6132-6145 (2016).

    4. Ultrafast Vibrational Echo Spectroscopy of Liquid Water from First Principles Simulations
      D. Ojha, and A. Chandra,
      J. Phys. Chem. B 119, 11215-11228 (2015).

    5. Dynamics of supercritical methanol of varying density from first principles simulations: Hydrogen bond fluctuations, vibrational spectral diffusion and orientational relaxation
      Vivek K. Yadav, and A. Chandra,
      J. Chem. Phys. 138, 224501 (2013).

    6. Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton
      D. Marx, A. Chandra, and M. E. Tuckerman,
      Chem. Rev. 120, 2174 (2010).

    7. Vibrational spectral diffusion and hydrogen bond dynamics in heavy water from first principles
      Bhabani S. Mallik, A. Semparithi and A. Chandra,
      J. Phys. Chem. A 112, 5104 (2008).

    8. Connecting Solvation Shell Structure to Proton Transport Kinetics in Hydrogen--Bonded Networks via Population Correlation Functions
      A. Chandra, M. Tuckerman and D. Marx,
      Phys. Rev. Lett. 99, 145901 (2007).

    9. Electron solvation in water-ammonia mixed clusters: Structure, energetics and the nature of localization states of the excess electron
      S. Pratihar and A. Chandra ,
      J. Chem. Phys. 126, 234510 (2007).

    10. Creating Interfaces by Stretching the Solvents is Key to Metallic Ammonia Solutions
      A. Chandra and D.Marx,
      Angewandte Chemie Intl. Ed., 46, 3676 (2007).
    11. Structure and Dynamics of OH- (aq)
      M.E. Tuckerman, A. Chandra , D Marx,
      Accounts of Chemical Research , 39, 9719-9725 (2006).
    12. Effects of ion atmosphere on hydrogen-bond dynamics in aqueous electrolyte solutions
      A. Chandra,
      Phys. Rev. Lett., 85, 768-771 (2000).
    Full list of publications





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Last modified : April 15, 2019