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Dr. Md. Mehboob Alam
Ph.D. University of Calcutta
Assistant Professor, IIT Bhilai
Department of Chemistry

Areas of Interest

  • Theoretical study of different non-linear optical processes in different materials
    and to develop theoretical protocols for understanding an in-depth mechanism of such processes.
  • Computational study of Near Edge X-ray Absorption Spectra in closed and open-shell molecules including relativistic effect.
  • Development of relativistic ensemble density functional theory.
  • Benchmarking different density functionals for the calculation of various photo-physical parameters.
  • Development of quantum chemistry code for doing electronic structure calculations.


  • PhD (Theoretical and computational chemistry), University of Calcutta
  • MSc, University of Calcutta
  • BSc, Rishi Bankim Chandra College, University of Calcutta


  • CY612: Molecule in Electic field
    Introduction to response of materials in presence of electric field,
    polarizability and hyperpolarizabilities, perturbation theory,
    linear response theory, calculations of polarizability and
    first and second hyperpolarizabilities of different molecules using Gaussian software.
  • IC300: Material Chemistry III
    Introduction to light harvesting materials (organic, inorganic and hybrid materials),
    semiconductor basics. Light-matter interaction (black body radiation,
    photoelectric effect, wave-particle duality, concept of wave function, particle in 1D box).
    Applications of semiconductor systems and solar-cells, conjugated polymers (coupling reactions),
    inorganic (quantum dot synthesis and properties) and hybrid semiconductors (advanced synthetic protocols).
  • CY798: Computational Chemistry: Study of Multi-Photon Absorption processes
    Introduction to linear and non-linear optical processes,
    theoretical description of light-matter interaction (semi-classical),
    time-dependent and time-independent perturbation theory,
    introduction to basis set, Hartree-Fock and Density functional theories,
    application of non-linear optical materials (solar-cells, photo-dynamic cancer therapy),
    Use of DALTON software for calculating two- and three-photon absorption
    cross-section in very simple compounds (H2O, C2H4 etc.)
  • IC106: Chemistry Lab

Professional Experiences:

  • December 2018 onwards: Assistant Professor, Department of Chemistry, Indian Institute of Technology Bhilai, Raipur, India
  • November 2016 to November 2018: Post-doc researcher with Prof. Dr. Kenneth Ruud at Department of Chemistry, UiT The Arctic University of Norway
  • September 2014 to August 2016: Post-doc researcher with Dr. Emmanuel Fromager at Laboratoire de Chimie Quantique, Strasbourg France

Awards and Honours

  • Selected for Humboldt Postdoctoral Fellowship: 2018
  • My proposal submitted for Marie Sklodowska Curie Fellowship received the "Seal of Excellence" from the European Commission
  • Junior (2009-2011) and Senior (2011-2014) research fellowship from CSIR-INDIA
  • Dr. Sushil Kumar Mukherjee Endowment Prize: 2006 (For best performance in Graduation in College)
  • Vijay Dudeja Memorial Scholarship: 2000
  • The Telegraph School Award for Excellence: 2000 from The Telegraph Newspaper

Selected list of Publications

  • M.T. P. Beerepoot, M. M. Alam, J. Bednarska, W. Bartkowiak, K. Ruud, R. Zaleśny, "Benchmarking the Performance of Exchange-Correlation Functionals for Predicting Two-Photon Absorption Strengths" J. Chem. Theory Comput., 2018, 14, 3677–3685
  • M. M. Alam*, K. Deur, S. Knecht, E. Fromager, "Combined extrapolation with ghost interaction correction in range-separated ensemble density functional theory for excited states" J. Chem. Phys. 2017, 147, 204105.
  • M. M. Alam*, M. T. P. Beerepoot, K. Ruud "Channel interference in multiphoton absorption" J. Chem. Phys. 2017, 146, 244116
  • M. Alam*, "Donor’s Position Specific Channel Interference in Substituted Biphenyl Molecules" Phys. Chem. Chem. Phys. (Communication), 2015, 17, 17571-17576.
  • M. M. Alam, M. Chattopadhyaya, S. Chakrabarti and K. Ruud, "The Chemical Control of Channel Interference in Two-Photon Absorption Process" Acc. Chem. Res. 2014, 47, 1604-1612.
  • M. M. Alam, M. Chattopadhyaya, S. Chakrabarti and K. Ruud, "High-Polarity Solvents Decreasing the Two-Photon Transition Probability of Through-Space Charge-Transfer Systems – A Surprising In Silico Observation" J. Phys. Chem. Lett. 2012, 3, 961.

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