Welcome!

We characterize the nature of “one-electron” in many-electron systems — atoms, molecules to materials — using ab initio theoretical approaches. This enables the understanding of photoelectron spectroscopies and electron-transfer processes that are fundamental gateways to redox reactions, catalysis and solar-energy capture. Our research involves developing first-principles based theoretical formalisms and high-performance algorithms for modern supercomputers. We closely collaborate with experimental groups to tackle current problems in charge-transfer processes.

We are looking for project students, JRFs and postdoctoral candidates. More details are available in the positions page.

News

  • Aug 2024: Soumyadeep Mukherjee joins our group as part of his IntPhD program and Dr. Sachin Aditya Ramesh joins us from IGCAR, Kalpakkam for a postdoctoral position. Welcome Soumyadeep and Sachin!
  • Jun 2024: Our work on X-ray emission finds mention in the special collection JCTC Early Career Board Selects.
  • April 2024: The manuscript on negative ion resonances has been accepted in JPCL as a Front Cover! (the final article will appear online soon).
  • Jan 2024: Ritaj’s work on polarization models has been accepted in JPCL.
  • Jan 2024: Pulkit’s work on perturbative singles (pS) corrections is accepted in JCP.
  • Dec 2023: Ritaj wins a Best Poster prize at the Theoretical Chemistry Symposium (TCS) 2023, Chennai, for his work on “Single-pole polarization models for molecular electron affinities”. Congratulations to Ritaj!
  • Nov 2023: Bibek wins a Best Poster prize at the TIFR Annual Chemistry Chemistry Conference (TACC) for his work on “Relativistic one-particle methods for core-electron spectroscopy”. Congratulations Bibek!
  • August 2023: A perspective article “TURBOMOLE: Today and Tomorrow” is pubilished in JCTC.
  • August 2023: Poulami has joined the group for her graduate studies. Welcome!
  • July 2023: Ritaj’s first paper on modeling intermolecular interactions of halogenated species is accepted in JPCA. The article will be part of “Early-Career and Emerging Researchers in Physical Chemistry Volume 2”.
  • May 2023: Our collabortive work on understanding plasmon-driven catalysis with Polshettiwar group is published in ACS Catalysis.
  • Oct 2022: Bibek’s paper on simulating non-resonant X-ray emission spectroscopy has been accepted in JCTC.
  • Oct 2022: The work on static polarizabilities using GKS-spRPA has been accepted in JCP.
  • July 2022: Our first venture with Dasgupta lab is now online in PCCP. We characterize the excited-state dynamics of molecules in nanocages using time-resolved spectrocopies and TDDFT. Exciting!
  • Aug 2021: A collaborative work characterizing the solvation of acetic acid using liquid-jet XPS and GKS-spRPA method has been accepted in J. Phys. Chem. B.
  • Dec 2020: Our work on RPA for valence and nonvalence anions is accepted in the JPCL.
  • May 2020: The TURBOMOLE review paper, a collaborative effort of quantum chemistry method developers, is now online.
  • Jan 2020: Graduate student Bibel Samal joins the group, and Ritaj Tyagi begins his A1 project. Welcome Bibek and Ritaj.
  • Oct 2019 : Our paper on core ionization potentials has been accepted in J. Chem. Phys.
  • July 2019: Graduate student Pulkit Joshi has joined the group. Welcome Pulkit!

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