Dr. Arpan Kundu

Postdoctoral Research Scholar

Education

• Ph.D. in Theoretical and Physical Chemistry, Humboldt-Universitat zu Berlin (2018)
• M.Sc. in Chemistry, Indian Institute of Technology Kanpur (2011)
• B.Sc. with Chemistry (Honours), Physics, Mathematics and Computer Programming, Jadavpur University, Kolkata, India (2009)

Areas of Interest

• Ab initio simulation of electron-phonon interactions including quantum effects due to nuclear motion
• Ab initio Grand Canonical Monte Carlo simulations of gas adsorption in porous materials

Professional Affiliations

• Member of American Physical Society

Experience

• February 2019 - Present: Postdoc at Pritzker School of Molecular Engineering, University of Chicago
• May 2018 - January 2019: Postdoc at HU Berlin
• November 2012 - April 2018: Graduate student at HU Berlin
• August 2011 - July 2012: Shyama Prasad Mukherjee Research Fellowship at Indian Institute for Science, Bangalore
• May 2010 - July 2010: Summer Research Student at Indian Institute of Technology Kharagpur

Awards and Academic Achievements

• "Fischer-Nernst-Promotionpreis 2018” for outstanding scientific achievements during the PhD studies awarded by Institute für Chemie, HU Berlin, 2019
• Shyama Prasad Mukherjee Fellowship (SPMF) awarded by Council of Scientific and Industrial Research (CSIR: Govt. of India), 2011
• "The proficiency medal" for best project work in Master of Science program inChemistry awarded by Indian Institute of Technology Kanpur, 2011
• "The general proficiency medal" for best academic performance in Master of Science program in Chemistry awarded by Indian Institute of Technology Kanpur, 2011
• "All India 1^st rank" in “National Eligibility Test (NET)” examination conducted by CSIR, Govt. of India, 2011

Publications

• Arpan Kundu and Giulia Galli
  Quantum Vibronic Effects on the Excitation Energies of the Nitrogen-vacancy Center in Diamond
  J. Phys. Chem. Lett. 15, 802-810 (2024).
• Arpan Kundu and Giulia Galli
  Quantum vibronic effects on the electronic properties of molecular crystals.
  J. Chem. Theory Comput. 19, 4011–4022 (2023)
• Kaido Sillar*, Arpan Kundu*, and Joachim Sauer (*equal contributions)
  Ab initio prediction of adsorption selectivities for binary gas mixtures on a heterogeneous metal-organic framework surface.
  J. Phys. Chem. C 127, 13317-13326 (2023)
• Han Yang, Marco Govoni, Arpan Kundu, and Giulia Galli
  Computational protocol to evaluate electron-phonon interactions within density matrix perturbation theory.
  J. Chem. Theory Comput. 18, 6031-6042 (2022)
• Arpan Kundu, Yunxiang Song and Giulia Galli
  Influence of nuclear quantum effects on the electronic properties of amorphous carbon.
  PNAS, 119 (31), e2203083119 (2022)
• Tommaso Francese, Arpan Kundu, Francois Gygi, and Giulia Galli
  Quantum simulations of thermally activated delayed fluorescence in an all-organic emitter.
  Phys. Chem. Chem. Phys. 24, 10101 (2022)
• Han Yang, Marco Govoni, Arpan Kundu and Giulia Galli
  Combined First-Principles Calculations of Electron–Electron and Electron–Phonon Self-Energies in Condensed Systems.
  J. Chem. Theory Comput. 17, 7468-7476 (2021)
• Arpan Kundu, Marco Govoni, Han Yang, Michele Ceriotti, Francois Gygi, and Giulia Galli
  Quantum vibronic effects on the electronic properties of solid and molecular carbon.
  Phys. Rev. Mater. Lett., 5, L070801 (2021)
• Arpan Kundu, Kaido Sillar and Joachim Sauer
  Predicting adsorption selectivities from pure gas isotherms for gas mixtures in metal–organic frameworks.
  Chem. Sci., 11, 643 (2020) (Featured as front cover)
• Arpan Kundu, Kaido Sillar and Joachim Sauer
  Ab initio prediction of adsorption isotherms for gas mixtures by grand canonical Monte Carlo on a lattice of sites.
  J. Phys. Chem. Lett., 8, 2713 (2017)
• Kaido Sillar, Arpan Kundu and Joachim Sauer
  Ab initio adsorption isotherms for molecules with lateral interactions: CO₂ in metal-organic framework.
  J. Phys. Chem. C, 121, 12789 (2017)
• Arpan Kundu, Giovanni Maria Piccini, Kaido Sillar and Joachim Sauer
  Ab initio prediction of adsorption isotherms for small molecules in metal-organic frameworks.
  J. Am. Chem. Soc., 138, 14047 (2016)
• Anjali Pal, Sandip Saha, Sanjoy Kumar Maji, Ramkrishna Sahoo, Mainak Kundu and Arpan Kundu
  Galvanic replacement of As(0) nanoparticles by Au(III) for nanogold fabrication and SERS application.
  New J. Chem., 38, 1675 (2014)
• Anjali Pal, Sandip Saha, Sanjoy Kumar Maji, Mainak Kundu and Arpan Kundu
  Wet chemical synthesis of spherical arsenic nanoparticles by a simple reduction method and its characterization.
  Adv. Mat. Lett., 3, 177 (2012)