HOME MEMBERS PUBLICATIONS NOTIFICATION CONTACT
equ1 equ2 equ3 equ4
Theoretical Chemistry Group
IISER Kolkata

Our Publications

  1. Abhisek Ghosal and Amlan K. Roy, A real-time TDDFT scheme for strong-field interaction in Cartesian coordinate grid, Chem. Phys. Lett. 796, 139562 (7 pages) (2022).

  2. Raj Roy, Abhisek Ghosal and Amlan K. Roy, Charge-transfer excitation within a hybrid-(G)KS framework through Cartesian grid DFT, J. Phys. Chem. A 126, 1448 (10 pages) (2022).

  3. Neetik Mukherjee and Amlan K. Roy, Shell-confined atom and plasma: incidental degeneracy, metallic character, and information entropy Phys. Rev. A 104, 042803 (18 pages) (2021).

  4. Abhisek Ghosal and Amlan K. Roy A self-consistent systematic optimization of range-separated hybrid functionals from first principles, Mol. Phys. e1983056 (18 pages) (2021)

  5. Debraj Nath and Amlan K. Roy, Analytical solution of D dimensional Schr\"odinger equation for Eckart potential with a new improved approximation in centrifugal term Chem. Phys. Lett. 780, 138909 (7 pages) (2021).

  6. Neetik Mukherjee and A. K. Roy, Energy and information analysis for confined H atom in harmonic environment J. Phys. Conf. Ser. 1850, 012013 (9 pages) (2021).

  7. Raj Roy, Abhisek Ghosal and Amlan K. Roy, A simple effective ΔSCF method for computing optical gaps in organic chromophores Chem. Asian J. (Invited article in special issue "15th Anniversary of IISER inception") 16, 2729 (11 pages) (2021)

  8. Neetik Mukherjee, C. N. Patra and Amlan K. Roy, Confined hydrogenlike ions in plasma environments Phys. Rev. A 104, 012803 (21 pages) (2021).

  9. Debraj Nath and Amlan K. Roy, Ro-vibrarional energy analysis of Manning-Rosen and Poschl-Teller potentials with a new improved approximation in the centrifugal term Eur. Phys. J. Plus 136, 430 (16 pages) (2021).

  10. Debraj Nath and Amlan K. Roy, Ro-vibrarional energy and thermodynamic properties of molecules subjected to Deng-Fan potential through an improved approximation Int. J. Quant. Chem. 121, e26616 (15 pages) (2021).

  11. Sangita Majumdar and Amlan K. Roy, Density functional study of atoms spatially confined inside a hard sphere, Int. J. Quant. Chem. 121, e26630 (21 pages) (2021).

  12. Sangita Majumdar, Neetik Mukherjee and Amlan K. Roy, Confined H- ion within a density functional framework, Eur. Phys. J. D (Invited article in special issue "Atoms and Molecules in a Confined Environment") 75, 86 (14 pages) (2021)

  13. Abhisek Ghosal, Tarun Gupta, Kishalay Mahato and Amlan K. Roy, Excitation energies through Becke's exciton model within a Cartesian-grid DFT, Theor. Chem. Acc. 140, 1-9 (2021)

  14. Neetik Mukherjee and Amlan K. Roy, Analysis of Compton profile through information theory in H-like atoms inside impenetrable sphere, Journal of Physics B: Atomic, Molecular and Optical Physics 53, 235002 (14 pages) (2020)

  15. Sangita Majumdar and Amlan K. Roy, Shannon Entropy in Confined He-Like Ions within a Density Functional Formalism, Quantum Reports 2, 189-207 (2020).

  16. Neetik Mukherjee and Amlan K. Roy, Information analysis in free and confined harmonic oscillator, in ``Harmonic Oscillators: Types, Functions and Applications'', 1-86, Ed. Yilun Shang, Nova Science Publishers, Hauppauge, NY, USA (2019).

  17. Neetik Mukherjee and Amlan K. Roy, Quantum mechanical virial-theorem for confined quantum systems, Phys. Rev. A 99, 022123-11 (2019).

  18. Abhisek Ghosal, Tanmay Mandal and Amlan K. Roy, Efficient HF exchange evaluation through Fourier convolution in Cartesian grid for orbital-dependent density functionals, J. Chem. Phys. 150, 064104-9 (2019).

  19. Sangita Majumdar, Neetik Mukherjee and Amlan K. Roy, Information entropy and complexity measure in generalized Kratzer potential, Chem. Phys. Lett. 716, 257-264 (2019).

  20. Tanmay Mandal, Abhisek Ghosal and Amlan K. Roy, Static polarizability and hyperpolarizability in atoms and molecules through a Cartesian-grid DFT, Theor. Chem. Acc. 138, 10 (9 pages) (2019).

  21. Neetik Mukherjee and Amlan K. Roy, Some complexity measures in confined isotropic harmonic oscillator, J. Math. Chem. 57, 1806-1821 (2019).

  22. Neetik Mukherjee and Amlan K. Roy, Information entropic measures in confined isotropic harmonic oscillator, Adv. Theory Simul. 1, 180090 (13 pages) (2018).

  23. Neetik Mukherjee and Amlan K. Roy, Fisher information in confined isotropic harmonic oscillator, Int. J. Quant. Chem. 118, e25727 (9 pages) (2018).

  24. Abhisek Ghosal, Tanmay Mandal and Amlan K. Roy, Density functional electric response properties of molecules in Cartesian grid, Int. J. Quant. Chem. 118, e25708 (10 pages) (2018).

  25. Neetik Mukherjee and Amlan K. Roy, Relative Fisher information in some central potentials, Ann. Phys. (N.Y.) 398, 190-202 (2018).

  26. Neetik Mukherjee and Amlan K. Roy, Information-entropic measures in free and confined hydrogen atom, Int. J. Quant. Chem. 118, e25596 (21 pages) (2018).

  27. Neetik Mukherjee and Amlan K. Roy, Information-entropic measures for non-zero l states of confined hydrogen-like ions, Eur. Phys. J. D 72, 118 (13 pages) (2018).

  28. Neetik Mukherjee, Sangita Majumdar and Amlan K. Roy, Fisher information in confined hydrogen-like ions, Chem. Phys. Lett. 691, 449-455 (2018). (Considered significant contribution by the Editor).

  29. Sangita Majumdar, Neetik Mukherjee and Amlan K. Roy, Various complexity measures in confined hydrogen atom, Chem. Phys. Lett. 687, 322-329 (2017). (Considered significant contribution by the Editor).

  30. Abhisek Ghosal and Amlan K. Roy, DFT calculations of atoms and molecules in Cartesian grid , in ``Specialist Periodical Reports: Chemical Modelling, Applications and Theory, Vol. 13'', 221-260, Eds. M. Springborg and J.-O.Joswig, Royal Society of Chemistry, London (2016).

  31. Abhisek Ghosal, Neetik Mukherjee and Amlan K. Roy, Information entropic measures of a quantum harmonic oscillator in symmetric and asymmetric confinement within an impenetrable box, Ann. Phys. (Berlin) 528, 796-818 (2016).

  32. Amlan K. Roy, Critical parameters and spherical confinement of H atom in screened Coulomb potential, Int. J. Quant. Chem. 116, 953-960 (2016).

  33. Neetik Mukherjee and Amlan K. Roy, Quantum confinement in an asymmetric double-well potential through energy analysis and information entropic measure, Ann. Phys. (Berlin) 528, 412-433 (2016).

  34. M. Sadhukhan, Amlan K. Roy, P. K. Panigrahi and B. M. Deb, Dynamics of electronic motion in hydrogen atom in parallel strong oscillating magnetic field and intense laser fields, Int. J. Quant. Chem. 116, 377-387 (2016).

  35. Neetik Mukherjee, Arunesh Roy and Amlan K. Roy, Information entropy as a measure of tunneling and quantum confinement in a symmetric double-well potential, Ann. Phys. (Berlin) 527, 825-845 (2015).

  36. Amlan K. Roy, Quantum confinement in 1D systems through an imaginary-time evolution method, Mod. Phys. Lett. A 30, 1550176 (16 pages) (2015).

  37. Amlan K. Roy, Spherical confinement of Coulombic systems inside an impenetrable box: H atom and the Hulthen potential, Int. J. Quant. Chem. 115, 937-947 (2015).

  38. Amlan K. Roy, Ground and excited states of spherically symmetric potentials through an imaginary-time evolution method: application to be spiked harmonic oscillators, J. Math. Chem. 52, 2645-2662 (2014).

  39. Amlan K. Roy, Confinement in 3D polynomial oscillators through a generalized pseudospectral method, Modern Physics Letters A, 29, 1450104 (17 pages) (2014).

  40. Amlan K. Roy, Ro-vibrational spectroscopy of molecules represented by a Tietz-Hua oscillator potential, J. Math. Chem. 52, 1s405-1413 (2014).

  41. Amlan K. Roy, Studies on bound-sate spectra of Manning-Rosen potential, Modern Physics Letters A, 29, 1450042 (14 pages) (2014).

  42. Amlan K. Roy, Ro-vibrational studies of diatomic molecules in a shifted Deng-Fan oscillator potential. Int. J. Quant. Chem. 114, 383-391 (2014).

  43. Amlan K. Roy, Studies on the bound-state spectrum of Hyperbolic potential, Few-Body Systems 55, 143-150 (2014).

  44. Amlan K. Roy, Accurate ro-vibrational spectroscopy of diatomic molecules in a Morse oscillator potential, Results in Physics 3, 103-108 (2013).

  45. Amlan K. Roy, Studies on some exponential-screened Coulomb potentials, Int. J. Quant. Chem. 113, 1503-1510 (2013).

  46. Shane P. McCarthy, Amlan K. Roy, Sergey Kazachenko and Ajit J. Thakkar, A dispersion-corrected density functional theory study of hexamers of formic acid, Can. J. Chem. 91, 527-528 (2013) (Special Issue dedicated to Professor Denis Salahub in recognition of his contribution to theoretical and computational chemistry).

  47. Amlan K. Roy (Editor), Theoretical and Computational Developments in Modern Density Functional Theory , 22 Chapters, Nova Science Publishers, Hauppauge, NY, USA, Hardcover (598 pages), October (2012).

  48. Amlan K. Roy, A density functional method for general excited states in atoms, in "Focus on Quantum Mechanics", David E. Hathaway and Elisabeth M. Randolph (Ed.), Nova Science Publishers, Hauppauge, NY, USA, pp. 157-195 (2012).

  49. Amlan K. Roy, Density functional calculation of many-electron systems in Cartesian coordinate grid, J. Math. Chem. 49, 8 1687-1699 (2011).

  50. Amlan K. Roy, A general method for central potentials in quantum mechanics , in ``Mathematical Chemistry", W. I. Hong(Ed), Nova Science Publishers, Hauppauge, NY, USA, pp. 555-599 (2011).

  51. Amlan K. Roy, A new density functional method for electronic structure calculation of atoms and molecules, in Handbook of Computational Chemistry Research, Charles T. Collett and Christopher D. Robson (Eds.), Nova Science Publishers, Hauppauge, NY, USA, pp. 409-434 (2010).

  52. Amlan K. Roy, A new DFT method for atoms and molecules in Cartesian grid, Trends in Physical Chemistry, 14, 27-44 (2010) (Invited Article).

  53. Amlan K. Roy, J. L. Speyer, L. Bartell and D. Neuhauser, Spin-birefringence in molecular currents: Tellurium and gold complexes, Chem. Phys. Lett. 484, 104-109 (2010). (Considered significant contribution by the Editor).

  54. A. F. Jalbout, Flavio F. Contreras-Torres, Amlan K. Roy, and Aned de Leon, Monte Carlo simulation on the RKKY interactions of Co-doped ZnS and ZnSe nano films. J. Comp. Theor. Nanoscience 6, 148-152 (2009).

  55. Amlan K. Roy, Pseudopotential density functional treatment of atoms and molecules in cartesian coordinate grid. Chem. Phys. Lett. 461, 8 142-149 (2008). (Considered significant contribution by the Editor).

  56. A. F. Jalbout, Amlan K. Roy, Aned de Leon and I. Jimenez-Fabian, Metallo[Endo]fullerene-SWNT intaractions: A theoretical study. J. Mol. Struct: Theochem 858, 39-456 (2008).

  57. Amlan K. Roy, Grid-based density functional calculations of many-electron systems. Int. J. Quant. Chem. 108, 837-847 (2008).

  58. Amlan K. Roy and A. F. Jalbout, Bound states of the generalized spiked harmonic oscillator J. Mol. Struct: Theochem 853, 27-32 (2008).

  59. Amlan K. Roy, A. F. Jalbout and E. I. Proynov, Bound state spectra of the 3D rational potential. Int. J. Quant. Chem. 108, 827-836 (2008).

  60. Amlan K. Roy, A. F. Jalbout and E. I. Proynov, Accurate calculation of the bound states of Hellmann potential. J. Math. Chem. 44, 260-269 (2008).

  61. A. F. Jalbout, Amlan K. Roy, A. H. Shipar and M. S. Ahmed, Density functional computational studies on the glucose and glycine Maillard reaction: Formation of the Amadori rearrangement products. Int. J. Quant. Chem. 108, 589-597 (2008).

  62. Amlan K. Roy and A. F. Jalbout, Ground and excited states of Li - , Be - through a density-based approach. Chem. Phys. Lett. 445, 355-360 (2007).

  63. Amlan K. Roy, J. R. Hart and A. J. Thakkar, Clusters of glycolic acid and 16 water molecules. Chem. Phys. Lett. 434, 176-181 (2007).

  64. K. D. Sen and Amlan K. Roy, Studies on the 3D confined potentials using generalized pseudospectral approach. Phys. Lett. A 357, 112-119 (2006).

  65. Amlan K. Roy, Density functional studies on the hollow resonances in Li-isoelectronic sequence (Z=4-10). J. Phys. B 38, 1591-1606 (2005).

  66. Amlan K. Roy, Studies on some singular potentials in quantum mechanics. Int. J. Quant. Chem. 104, 861-870 (2005).

  67. Amlan K. Roy, The generalized pseudospectral approach to the bound states of Hulthen and Yukawa potential. Pramana-Journal of Physics 65, 01-15 (2005).

  68. Amlan K. Roy, A. J. Thakkar and B. M. Deb, Low-lying states of two dimensional double-well potentials. J. Phys. A 38, 2189-2199 (2005).

  69. Amlan K. Roy and A. J. Thakkar, Pentamers of formic acid. Chem. Phys. 312, 119-126 (2005).

  70. Amlan K. Roy, S. Hu and A. J. Thakkar, Clusters of glycolic acid with three to six water molecules. J. Chem. Phys. 122, 074313-10 (2005).

  71. Amlan K. Roy, Calculation of the spiked harmonic oscillators through a generalized pseudospectral method. Phys. Lett. A 321, 231-238 (2004).

  72. Amlan K. Roy, Calculation of the bound states of power-law and logarithmic potentials through a generalized pseudospectral method. J. Phys. G 30, 269-278 (2004).

  73. Amlan K. Roy, Studies on the hollow states of atomic lithium using a density functional approach. J. Phys. B 37, 4369-4386 (2004).

  74. Amlan K. Roy and A. J. Thakkar, Structures of the formic acid trimer. Chem. Phys. Lett. 386, 162-168 (2004).

  75. Amlan K. Roy, A. J. Thakkar and B. M. Deb, Numerical solution of the Schrodinger equation for two-dimensional double-well oscillators. , in ``International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2004), Lecture Series on Computer and Computational Sciences'', 1042-1045, Eds. T. Simas and G. Maroulis, VSP, The Netherlands, (2004).

  76. Amlan K. Roy and A. J. Thakkar, Formic acid tetramers: a structural study. Chem. Phys. Lett. 393, 347-354 (2004).

  77. A. Wadehra, Amlan K. Roy and B. M. Deb, Ground and excited states of one-dimensional self-interacting nonlinear oscillators through time-dependent quantum mechanics. Int. J. Quant. Chem. 91, 597-606 (2003).

  78. Amlan K. Roy, N. Gupta and B. M. Deb, Time-dependent quantum mechanical calculations of ground and excited states of anharmonic and double- well oscillators. Phys. Rev. A 65, 012109-7 (2002)

  79. Amlan K. Roy and Shih-I Chu, Quantum Fluid Dynamics Approach for Electronic Structure Calculation: Application to the Study of Ground-State Properties of Rare Gas Atoms, J. Phys. B 35, 2075-2086 (2002).

  80. Amlan K. Roy and Shih-I Chu, Quantum Fluid Dynamics Approach for Strong Field Processes: Application to the Study of Multiphoton Ionization and High-Order Harmonic Generation of He and Ne in Intense Laser Fields, Phys. Rev. A 65, 043402-10 (2002).

  81. Amlan K. Roy and Shih-I Chu, Density functional calculations on singly- and doubly-excited Rydberg states of many-electron systems, Phys. Rev. A 65, 052508-9 (2002).

  82. Neetu Gupta, Amlan K. Roy and B. M. Deb, One-dimensional multiple-well oscillators: A time-dependent quantum mechanical approach, Pramana-Journal of Physics 59, 575-584 (2002).

  83. Amlan K. Roy and A. J. Thakkar, MacLaurin expansions of electron momentum densities for 78 diatomic molecules: a numerical Hartree-Fock study, Chem. Phys. Lett. 362, 428-434 (2002).

  84. Amlan K. Roy, N. Gupta, A. Wadehra and B. M. Deb, Nonlinear oscillators in quantum mechanics , in ``Recent Advances in Atomic and Molecular Physics", 14-32, R. Srivastava, Phoenix Publ. (2001).

  85. Amlan K. Roy and B. M. Deb, A nonlinear quantum mechanical equation of motion for many-electron systems , in ``Nonlinear Phenomena in Physical and Biological Sciences", 947-987, Eds. S. K. Malik, M. K. Chandrasekharan and N. Pradhan, INSA, New Delhi, India (2000).

  86. Vikas, Amlan K. Roy and B. M. Deb, A density functional calculation of Ar ++ 3s 2 3p 3 (nl) satellites. Ind. J. Chem. Sec. A, Special Issue, 39, 32-39 (2000).

  87. Amlan K. Roy, B. K. Dey and B. M. Deb, Direct calculation of ground-state electronic properties and densities of noble gas atoms through a single time-dependent hydrodynamical equation. Chem. Phys. Lett. 308, 523-531 (1999).

  88. R. Singh, Amlan K. Roy and B. M. Deb, Density functional calculations on low-lying singly excited states of open-shell atoms. Chem. Phys. Lett. 296, 530-536 (1998).

  89. Amlan K. Roy and B. M. Deb, Density functional calculations on neon satellites. Chem. Phys. Lett. 292, 461-466 (1998).

  90. Amlan K. Roy and B. M. Deb, Atomic inner-shell transitions: A density functional approach. Phys. Lett. A 234, 465-471 (1997).

  91. Amlan K. Roy, R. Singh and B. M. Deb, Density functional calculations on triply excited states of Lithium isoelectronic series. Int. J. Quant. Chem. 65, 317-332 (1997).

  92. Amlan K. Roy, R. Singh and B. M. Deb, Density functional calculation for doubly excited states of He, Li+, Be2+ and B3+ (1,3Se, 1,3 Po, 1,3De, 1,3Fo ,1Ge) J. Phys. B 30, 4763-4782 (1997).

Flag Counter

Since 16th December, 2019


Top 

Hey there! This is Soumya Ghorai.

Soumya Ghorai

Mr. Soumya Ghorai

Junior Research Fellow

smghorai@gmai.com, soumya.phs@iiserkol.ac.in

This webpage is designed and maintained by me.

For any query you can also contact me.

You are also welcome to drop any suggestions regarding this website to my email to make this much better.

Thank You. Visit again.