Center for Atomic, Molecular, and Optical Sciences & Technologies

A Joint Initiative of IIT Tirupati and IISER Tirupati


  1. Kambham Devendra Reddy and Rajib Biswas, Theoretical spectroscopy of isotopically dilute water and hydrophobicity, J. Chem. Phys. 153, 094501, Sep 2020
  2. Salvi M, Raghunath Ozhapakkam Ramabhadran, and Sunil Kumar S, Theoretical Investigation of a Vital Step in the Gasphase Formation of Interstellar Ammonia: NH2+ + H2 → NH3+ + H, J. Phys. Chem. A 124, 8373, Sep 2020
  3. Roshni W Pereira and Raghunath O Ramabhadran, pK-Yay: A Black-Box Method using Density Functional Theory and Implicit Solvation Models to Compute Aqueous pKas of Weak and Strong Acids, J. Phys. Chem. A 124, 9061, Sep 2020
  4. Aarthi Ganesan, Sourav Banerjee, Pranawa C Deshmukh, and Steven T Manson, Photoionization of Xe 5s: angular distribution and Wigner time delay in the vicinity of the second Cooper minimum, J. Phys. B: At. Molec. Opt. Phys. 53, 225206, Oct 2020
  5. Padmabati Mondal, In silico decryption of serotonin–receptor binding: local non-covalent interactions and long-range conformational changes, RSC Adv. 10, 37995, Oct 2020
  6. Dipayan Chakraborty and Dhananjay Nandi, Absolute dissociative electron attachment cross-section measurement of difluoromethane, Phys. Rev. A 102, 052801, Nov 2020
  7. P C Deshmukh and Sourav Banerjee, Time delay in atomic and molecular collisions and photoionisation/photodetachment, Int. Rev. Phys. Chem. 40, 127, Nov 2020
  8. Souren Adhikary, Sudipta Dutta, and Sasmita Mohakud, Antiferromagnetic spin ordering in two-dimensional honeycomb lattice of SiP3, Nanoscale Adv. 3, 2217, Mar 2021
  9. R. Püttner, J. B. Martins, T. Marchenko, O. Travnikova, R. Guillemin, L. Journel, I. Ismail, G. Goldsztejn, D. Koulentianos, D. Ceolin, M. L. M. Rocco, M. N. Piancastelli, M. Simon, D. A. Keating, C. R. Munasinghe, P. C. Deshmukh, and S. T. Manson, Nonstatistical behavior of the photoionization of spin–orbit doublets, J. Phys. B: At. Mol. Opt. Phys. 54, 085001, May 2021
  10. Ankur Mandal, Pranawa C Deshmukh, and Kamal P Singh, Controlling high harmonic generation using inhomogeneous two-color driving laser pulse, Laser Physics 31, 075302, May 2021
  11. P C Deshmukh, J Jose, H R Varma, and S Manson, Electronic structure and dynamics of confined atoms, Eur. Phys. J. D 75, 166, May 2021
  12. S. S. Baghel, S. Gupta, R. K. Gangwar, and R. Srivastava, Diagnostics of Laser-Produced Mg Plasma through a Detailed Collisional Radiative Model with Reliable Electron Impact Fine Structure Excitation Cross-Sections and Self-Absorption Intensity Correction, Plasma Sources Sci. Technol. 30, 055010, May 2021
  13. J. Ananthanarasimhan, R. K. Gangwar, P. Leelesh, P. S. N. S. R. Srikar, A. M. Shivapuji, and L. Rao, Estimation of Electron Density and Temperature in an Argon Rotating Gliding Arc Using Optical and Electrical Measurements, J. Appl. Phys. 129, 223301, Jun 2021
  14. Sourav Banerjee, G. Aarthi, Soumyajit Saha, Aravind Gopalan, P.C. Deshmukh, Time delay in negative ion photodetachment, Phys. Scr., 96, 114005, Jul 2021
  15. Gayathry Rajeevan, Salvi Mohandas, and S Sunil Kumar, Numerical simulations of storage and thermometry of small biomolecular ions in a 16-pole ion trap and a 16-wire ion trap, Phys. Scr. 96, 124001, Aug 2021
  16. P.C. Deshmukh, Aarthi Ganesan, Sourav Banerjee, and Ankur Mandal, Accidental Degeneracy of the Hydrogen Atom and its Non-accidental Solution in Parabolic Coordinates, Can. J. Phys., 99, 853, Jun 2021
  17. R. Rafeek and D. Mondal, Noise-Induced Symmetry Breaking of Self-Regulators: Nonequilibrium Transition toward Homochirality, J. Chem. Phys. 154, 244906, Jun 2021.
  18. A. Maignan, L. Prabhat Reddy, S. Jeevanandam, P. C. Deshmukh, Ken Roberts, Najeh Jisrawi, and S. R. Valluri, The electronic properties of graphene nanoribbons and the offset logarithm function, Materials Today: Proceedings, Jun 2021 (In press)
  19. P.C. Deshmukh, S. Banerjee, A. Mandal, and S. T. Manson, Eisenbud–Wigner–Smith time delay in atom–laser interactions, Eur. Phys. J. Spec., Jul 2021
  20. D. Müll, F. Grussie, K. Blaum, S. George, J. Göck, M. Grieser, R. von Hahn, Z. Harman, Á. Kálosi, C. H. Keitel, C. Krantz, C. Lyu, O. Novotný, F. Nuesslein, D. Paul, V. C. Schmidt, S. Singh, S. Sunil Kumar, X. Urbain, A. Wolf, and H. Kreckel, Metastable states of Si- observed in a cryogenic storage ring, Phys. Rev. A, 104, 032811, Sep 2021
  21. T. Debnath, P. Chaudhury, T. Mukherjee, D. Mondal, and P. K. Ghosh, Escape Kinetics of Self-Propelled Particles from a Circular Cavity, J. Chem. Phys. 155, 194102, Nov 2021.
  22. S. Y. Ali, R. Rafeek, and D. Mondal, Geometric Brownian Information Engine: Upper Bound of the Achievable Work under Feedback Control, J. Chem. Phys. 156, 014902, Jan 2022.
  23. G. K, A. R. Thomas, T. S. Vyjayanthi, and S. S. Mandal, Structural and Thermodynamic Insights into the Cren7 Mediated DNA Organization in Crenarchaeota, Phys. Chem. Chem. Phys. (2022).
  24. A. R. Thomas, K. Swetha, A. C K, R. Ashraf, J. Kumar, S. Kumar, and S. S. Mandal, Protein Fibril Assisted Chiral Assembly of Gold Nanorods, J. Mater. Chem. B Mater. Biol. Med. (2022)
  25. P. Mondal, P.-A. Cazade, A. K. Das, T. Bereau, and M. Meuwly, Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine Trimer, J. Phys. Chem. B, 125, 10928 (2021)
  26. K. A. Dubey and J. Jose, Elastic Electron Scattering from Ar@C60 Z+: Dirac Partial-Wave Analysis, J. Phys. B At. Mol. Opt. Phys., 54, 115204 (2021)
  27. S. Saha and J. Jose, Sensitivity of Correlation Effects and Shannon Entropy in Be@C60 to the Nature of Confinement Potentials, Phys. Scr., 96, 094012 (2021)
  28. A. Thuppilakkadan, J. Jose, and H. R. Varma, Photoionization Dynamics of Ar Trapped in a Fullerene Anion: Coulomb Confinement Resonances in 2s Subshell and Its Impact on the 3s Subshell, Phys. Scr., 96, 104004 (2021)
  29. K. A. Dubey and J. Jose, Effect of Charge Transfer on Elastic Scattering of Electron from Ar@C60: Dirac Partial Wave Calculation, The European Physical Journal Plus, 136, 713 (2021)
  30. A. Thuppilakkadan, J. Jose, and H. R. Varma, Confinement Enhanced Spin–orbit Interchannel Coupling Effect on the Atomic Photoionization, J. Phys. B At. Mol. Opt. Phys., 54, 145001 (2021)
  31. S. Adhikary, S. Mohakud, and S. Dutta, Engineering Anisotropic Klein Tunneling in Black Phosphorene through Elemental Substitution, Phys. Status Solidi B Basic Res., 258, 2100071 (2021)
  32. S. M. Allabakshi, P. S. N. S. R. Srikar, R. K. Gangwar, and S. M. Maliyekkal, Feasibility of Surface Dielectric Barrier Discharge in Wastewater Treatment: Spectroscopic Modeling, Diagnostic, and Dye Mineralization, Sep. Purif. Technol., 296, 121344 (2022)
  33. S. S. Baghel, N. Şahin, A. Agrawal, R. K. Gangwar, M. Tanışlı, and R. Srivastava, Diagnostic Study of Capacitively Coupled Neon Rf Plasma with Traces of O2/H2 at Intermediate Pressure, J. Phys. D Appl. Phys., 55, 295201 (2022)
  34. S. Sarswat, R. Aiswarya, and J. Jose, Shannon Entropy of Resonant Scattered State in the e–C60 Elastic Collision, J. Phys. B At. Mol. Opt. Phys., 55, 055003 (2022)
  35. N. M. Hosea, J. Jose, and H. R. Varma, Near-Threshold Cooper Minimum in the Photoionisation of the 2p Subshell of Sodium Atom and Its Impact on the Angular Distribution Parameter, J. Phys. B At. Mol. Opt. Phys., 55, 135001 (2022)
  36. S. Saha, S. Banerjee, and J. Jose, Impact of Charge Migration and the Angle-Resolved Photoionization Time Delays of the Free and Confined Atom X@C60, Atoms Peace Int. J., 10, 44 (2022)
  37. S. Baral, S. Saha, K. A. Dubey, J. Jose, P. C. Deshmukh, A. K. Razavi, and S. T. Manson, Unusual Behavior of Cooper Minima of Ns Subshells in High-Z Atoms, Phys. Rev. A, 105, 062819 (2022)
  38. S. S. Baghel, R. K. Gangwar, and R. Srivastava, Diagnostics of Ne – Ar Mixture Plasma Using a Fine‐structure Resolved Collisional Radiative Model, Contrib. Plasma Phys., 62, (2022)
  39. P. C. Deshmukh, S. Ghosh, U. Kumar, C. Hareesh, and G. Aravind, A Primer on Path Integrals, Aharonov–Bohm Effect and the Geometric Phase, The Phys. Educat., 04, 2250005 (2022)
  40. S. Karmakar and S. Dutta, Strain-Tuneable Photocatalytic Ability of BC6N Monolayer: A First Principle Study, Comput. Mater. Sci., 202, 111002 (2022)
  41. S. Mondal, S. R. Das, L. Sahoo, S. Dutta, and U. K. Gautam, Light-Induced Hypoxia in Carbon Quantum Dots and Ultrahigh Photocatalytic Efficiency J. Am. Chem. Soc., 144, 2580 (2022)
  42. M. K. Yadav, S. No. Sangitra, N. Panwar, T. Rimza, R. K. Pujala, and P. Kumar, Aspect ratio dependent viscoelastic properties of graphene oxide liquid crystals Materials Chemistry and Physics, 287, 126305 (2022)
  43. Hemanth Dinesan, S. Sunil Kumar, Laser-Induced Fluorescence (LIF) Spectroscopy of Trapped Molecular Ions in the Gas Phase Appl. Spectrosc., (2022, In Press)

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  13. P. Mondal et al., Azobenzene as a photoregulator covalently attached to RNA: a quantum mechanics/molecular mechanics-surface hopping dynamics study, Chem. Sci. 9, 4671, Apr 2018.
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  15. Raghunath O. Ramabhadran et al., Weak Interactions in Interstellar Chemistry: How Do Open Shell Molecules Interact with Closed Shell Molecules?, ACS Earth Space Chem. 3, 1080, Apr 2019.
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  20. R. K. Gangwar et al., Modeling of laser produced Zn plasma with detailed electron impact fine structure excitation cross-sections, Plasma Sources Sci. Technol. 28, 095009, Sep 2019.
  21. R. K. Gangwar et al., Nanoparticle synthesis by high-density plasma sustained in liquid organosilicon precursors, Journal of Applied Physics 122, 243301, Dec 2017.
  22. R. K. Gangwar et al., Spectroscopic diagnostic of low pressure inductively coupled Kr plasma using a collisional radiative model with fully relativistic cross sections, Plasma Sources Science & Technology 25, 035025, May 2016.
  23. R. K. Gangwar et al., Determination of the electron temperature in plane-to-plane He dielectric barrier discharges at atmospheric pressure, Plasma Sources Sci. Technol. 25, 015011, Dec 2015.
  24. S. Sunil Kumar et al., Low temperature rates for key steps of interstellar gas-phase water formation, Sci. Advances 4, eaar3417, Jun 2018.
  25. S. Sunil Kumar et al., Photofragmentation mechanisms in protonated chiral cinchona alkaloids, Phys. Chem. Chem. Phys. 18, 22668, Jul 2016.
  26. S. Sunil Kumar et al., Photodetachment as a destruction mechanism for CN– and C3N– anions in circumstellar envelopes, ApJ 776, Sep 2013.
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  30. V. P. Majety et al., Evidence of Extreme Ultraviolet Superfluorescencein Xenon Physical review letters 123, 023201, Jul 2019.
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