Birla Institute of Technology, Mesra
Dr.Pratim Chattaraj
Professor, Chemistry
PhD 		Contact Address
Permanent Address NA
Local Address NA
Phone (Office) 09434148748
Phone Residence NA
Email Id pratim.chattaraj@gmail.com
Joined Institute on : 4-Jul-2023
  Work Experience
 
Teaching : 36 Years

Research : 41 Years

Individual: 41 Years
  Research Areas
 

density functional theory, ab-initio calculations, nonlinear dynamics, aromaticity in metal clusters, hydrogen storage, noble gas compounds, machine learning, confinement, fluxionality, chemical reactivity and quantum trajectories
  Award and Honours
 
  1. Distinguished Visiting Professor, IIT Bombay.
  2. Institute Chair Professor.
  3. Professor Sadhan Basu Memorial Lecture Award (2020), INSA
  4. Acharya P.C.Ray Memorial Award (2017) (Indian Chemical Society)
  5. Professor R.P. Mitra Memorial Lecture Award (2022) (Delhi University)
  6. Professor S.K. Siddhanta Memorial Lecture Award (2022) (Burdwan University)
  7. Professor Prafulla Chandra Ray Memorial Lecture Award (2022) (NASI)
  8. Council Member, Chemical Research Society of India.
  9. University Gold Medal.
  10. Bardhaman Sammilani Medal.
  11. Indian National Science Academy Young Scientist Medal.
  12. Chemical Research Society of India Bronze Medal (2000).
  13. Chemical Research Society of India Silver Medal (2014).
  14. B. M. Birla Science Prize.
  15. Dr. B. C. Deb Memorial Award (Indian Science Congress Association).
  16. Associate, Indian Academy of Sciences, Bangalore.
  17. Highly cited researcher (Top 2 % bracket) : World Rank (Chemical Physics) : 195, All India Rank (Chemical Physics): 03,  IIT Kharagpur Rank (Overall) : 01 , Article Source: Ioannidis JPA, Boyack KW, Baas J (2021) Updated science-wide author databases of standardized citation indicators. PLOS Biology 18(10): e3000918. https://doi.org/10.1371/journal.pbio.3000918
  18. Outstanding researcher, Research.com,  Chemistry : India Rank :32, IIT Kharagpur Rank : 1, https://research.com/scientists-rankings/chemistry   
  19. Research.com Chemistry in India Leader Award (2023) : National Rank : 27
  20. Invited to give an expert opinion on a paper published in Chemical Science, the flagship journal of the Royal Society of Chemistry, UK.
    https://www.chemistryworld.com/news/pressure-used-to-define-relationship-between-atomic-radii-and-electronegativity/4013252.article
  21. Invited to give an expert opinion on a paper published in Chemical Science, the flagship journal of the Royal Society of Chemistry, UK.
    https://www.chemistryworld.com/news/magnetic-fields-generate-intricate-periodic-trends/4015717.article
  22. Member, Sectional Committee, INSA
  23. Member, Joint Science Education Panel, Science Academies of India.
  24. Affiliate Member, International Union of Pure and Applied Chemistry.
  25. Life Member, International Society for Theoretical Chemical Physics.
  26. Life Member, Chemical Research Society of India.
  27. Member, American Chemical Society.
  28. Member, FWO, Belgium.
  29. Selected for the International Exchange Programme between INSA and DFG (Germany).
  30. Formerly Research Associate: (a) University of North Carolina, Chapel Hill, USA, (b) Institüt für Organische Chemie, Erlangen ? Nürnberg, Germany.
  31. Delivered Invited lectures and chaired technical sessions in many National/International conferences / Academy Lecture Workshops. Organized several of them.
  32. Formerly Visiting Professor: (a) Departamento de Fisica, Facultad de Ciencias, Universidad de Chile, Santiago, Chile, (b) Departamento de Quimica Fisica, Facultad de Quimica, Pontificia Universidad Catolica de Chile, Santiago, Chile, (c) Departamento de Quimica, Universidad Autonoma Metropolitana- Izatapalapa, Mexico D.F. (d) Universidad Michoacana de San Nicolas de Hidalgo, Morelia, Mexico.
  33. Thirty six years' teaching experience at the undergraduate and post graduate levels.
  34. Four hundred and eighty eight research publications (More than 22300 citations; h-index = 71, Google Scholar) in the journals of International repute and large impact factors as well as in  edited books. Several research papers are cited in various text/reference books.
  35. Edited special issues of journals (5) and books (8).
  36. Guided seventeen  Ph.D. students, eighteen research associates and several M.Sc. students. Six  more research scholars are being guided at present. Also guided several summer project students (Indian Acad. Sc., Bangalore; INSA, New Delhi; NASI, Allahabad; KVPY; Centre for Theoretical Studies, IIT Kharagpur, S.N.B.N.C.B.S., INSPIRE)
  37. Principal Investigator of several sponsored projects.
  38. Senate member IISER Kolkata.
  39. An International conference was organized on the occasion of the 60th birthday of P.K.Chattaraj, “International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSPPCB-2018), March 1-3, 2018, Assam University, Silchar
  40. Journal of Molecular Modeling has published a special Festschrift issue in honour of Professor Pratim K. Chattaraj on his sixtieth birthday. An international conference was organized to commemorate this occasion.
  41. Theoretical Chemistry Accounts has published a special Festschrift issue in honour of Professor Pratim K. Chattaraj on his sixty- fifth birthday to commemorate his research contributions to Theoretical and Computational Chemistry in general and Density Functional Theory in particular. An international conference is being organized to commemorate this occasion.
  42. Reviewer : J. Am. Chem. Soc., J. Phys. Chem., J. Org. Chem., Chem. Phys. Lett., Int. J. Quantum Chem., Langmuir, J. Chem. Phys., Bioorg. Med. Chem., J. Astrop. Astron., Tetrahedron, Chem. Res. Tox., Org. Lett., Int. J. Bif. and Chaos, Int. J. Mol. Sci., Int. Elect. J. Mol. Des., Pramana-J. Phys., Proc. Ind. Acad. Sci. (Chem. Sci.), Proc. Natl. Acad. Sci. Natl. Acad. Sci. Lett., Ind. J. Chem., Ind. J. Phys., Bioorg. Med. Chem. Lett., Chirality, QSAR & Comb. Sci., Pak. J. Sci. Ind. Res., J. Chem. Educ., Ind. Eng. Chem. Res., Nucl. Ac. Res., Inorg. Chem., Spect. Chim. Acta, J.Comp. Chem., J.Chem. Theor. Comp , New J. Chem., J. Polym Sc. Tech., J. Mol. Liq., J. Phys. Org. Chem.,Phys.Chem.Chem.Phys.,Chem.-Eur. J.,Crystal Growth Desgn. Eur.J. Med.Chem., Curr. Sci., J.Mol.Struc.(Theochem ), Bull. Mat. Sci., J. Mol. Modeling, J. Biomed. Biotech, The European Physical Journal D (epjd), Chem.Bio & Drug.Desg., J. Coll. Interf. Sci.; Int. J. Mod. Phys. B, J. Nanosci. & Nanotech; Angew. Chem.; Nano; J. Cluster Sci.; Molecular Simulation; Microporous & Mesoporous Materials; Mol. Phys.; Mol. Divers.; J. Sulf.Chem.; Anal. Methods, Chem. Comm., J. Nano Mater; Molecular Informatics; J. Theo. Comp. Chem. Arabian J. Chem; Int. J. Hydrogen Energy, Eur. Phys. J. Synchr. Rad., Analytical Methods, RSC Adv., European Physical Journal - Applied Physics, African J. Biotechnology, Int. J. Medicinal Chem., Curr. Org. Chem., J. Chilean Chem. Soc., J. Mex. Chem. Soc., J. Taiwan Inst. Chem. Eng., Chem. Phys., J. Raman Spect., J. Chem. Inf. Model., Curr. Topics Org. Chem., J. Cryst. Growth, J. Mol. Graphics Modell., Phys. Lett. A, J. Appl. Phys., AIP Advances, Physica E, Computational and Theoretical Chemistry, UGC (Dr. D. S. Kothari Postdoctoral Fellowship, Application); CSIR (Young Scientist Award); Infosys Prize; Boltzmann Award; Russian Corporation of Nanotechnologies Award; S. S. Bhatnagar Award; World Scientific Publishing (Book Proposal), McGraw-Hill Education (Book Proposal), CSIR, DST, BRNS (Project Proposals), QNRF (Qatar), FONDECYT - CONICYT (Chile) (Project Proposals), AVRA Chemical Award, Ahmed Zewail Prize.
  43. Highlight of a paper (P. K. Chattaraj and B. Maiti, J. Chem. Educ. 2001, 78: 811) appeared in ScienceWeek (US Library of Congress), Spectrum Press Inc., Chicago, IL, USA.
  44. Series Editor, Book Series on “Atoms, Molecules, and Clusters: Structure, Reactivity, and Dynamics” Taylor & Francis/CRC Press, Florida, 2010
  45. Associate Editor, Frontiers in Chemistry.
  46. Member, Advisory Editorial Board, J. Phys. Chem. A/B/C/Lett.
  47. Member, Editorial Board, J. Chem. Sci. (Proceedings of the Indian Academy of Sciences, Bangalore).
  48. Member, Editorial Board, J. Mol. Struc. (Theochem).
  49. Member, Editorial Board, Ind. J. Chem. Section-A.
  50. Member, Editorial Board, Comp. Theor. Chem.
  51. Member, International Advisory Editorial Board,  J. Ind. Chem.Soc. (Elsevier) .
  52. Parr- Chattaraj proof of the Maximum Hardness Principle [J. Am. Chem. Soc. 1991, 113, 1854] is included in the M. Sc. course on "Quantum Chemistry" in the Mendeleyev University, Moscow, Russia.
  53. Two papers [Parr-Chattaraj and Chattaraj-Schleyer, both J. Am. Chem. Soc.] are included in the IUPAC database and two papers [Chem. Rev. and Chem. Com.] are included in Wikipedia.
  54. Several papers have become hot/most accessed/most cited/cover/Editors’ choice  articles.
  55. Selected as the 'Top Reviewer' of The Journal of Physical Chemistry, American Chemical Society.
  56. Two of the ten most cited JPCA papers from India since 1997.
  57. Member, Key Opinion Leaders Panel, Nature Collection (Chemical Sciences, Nature Publishing Group), Macmillan Scientific Communications, UK
  58. Member, Nomination Council, AVRA Chemical Award.
  59. Member, Nomination Council, Infosys Prize
  60. External member, Board of Studies, National Institute of Technology, Jamshedpur.
  61. Member, Syllabus Committee, The National Institute of Science Education and Research, Bhubaneswar, Central University of Jharkhand, Ranchi.
  62. Nominated as expert by DST to cover the area of Theoretical Chemistry from Indian side for the meeting of the DST-DFG Joint Scientific Advisory Committee (JSAC) in Berlin, 31st Oct -1st Nov, 2011.
  63. Task force leader: IIT-KGP Vision 2020, Research excellence.
  64. Guest of Honour, AMWC – 2020, Sydney.
  65. Affiliate Member, Royal Society of Chemistry.
  66. Chief Guest, 59th Convocation (Dept.) 2021, IIT Bombay.
  67. An International conference was organized on the occasion of the 65th birthday of P.K.Chattaraj, “International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSPPCB-2023), March 2-4, 2023, Assam University, Silchar
  Publications
 

1) P. K. Chattaraj and B. M. Deb, “Role of kinetic energy in density functional theory”, J. Sci. Ind. Res. (1984), 43, 238.     

2) S. Haq, P. K. Chattaraj and B. M. Deb, “A new form for the kinetic energy density functional for many-electron systems”, Chem. Phys. Lett. (1984), 111, 79.

3) P. K. Chattaraj and B. M. Deb, “Uncertainty corrections to the Thomas-Fermi theory”, Chem. Phys. Lett. (1985), 121,143.

4) P. K. Chattaraj, A. Mukherjee, M. P. Das and B. M. Deb, “Improved Z-dependence of the ground-state energies of neutral atoms”, Proc. Indian Acad. Sci. (chem. Sci.), S.Basu Spl. Issue, (1986), 96, 231.

5) B. M. Deb and P. K. Chattaraj, “Comments on  the  correlation between  the  Weizsacker  correction and the  binding  energy  of  diatomic molecules”, Theor. Chim. Acta, (1986), 69, 259.

6) P. K. Chattaraj, S. Rao Koneru and B. M. Deb, “Stability analysis of finite difference schemes for quantum mechanical equations of motion”, J. Comp. Phys, (1987), 72 , 504.

7) B. M. Deb and P. K. Chattaraj, “Generalized   nonlinear   Schrodinger equations in quantum fluid dynamics”, in “Solitons: Introduction and applications”, ed. M. Lakshmanan, Springer Verlag, Berlin, (1988), pp. 359-365.

8) B. M. Deb and P. K. Chattaraj, “How can density functional theory be   excited   from   the ground state?” Proc. Indian Acad. Sci. (Chem.Sci), T.T.C. Spl. Issue (1987), 99, 67.

9) H. Singh and P. K. Chattaraj, “On scattering from model fractal  lattices”, Proc. Indian Acad. Sci. (Chem. Sci.),  T.T.C. Spl. Issue,  (1987), 99, 47.

10) B. M. Deb and P. K. Chattaraj, “New quadratic non-differential Thomas- Fermi-Dirac- Type equation for atoms”, Phys. Rev. A (1988), 37, 4030.

11) B. M. Deb and P. K. Chattaraj, “Density functional and hydrodynamical approach   to   ion- atom collisions through a new generalized nonlinear Schrodinger equation”, Phys. Rev. A, (1989), 39, 1696.

12) H. Singh and P. K. Chattaraj, “Scattering from a model fractal lattice of dimension less than one”, Phys. Lett. A, (1988), 128, 355.

13)  B. M. Deb and P. K. Chattaraj, “Quantum fluid density functional theory of time-dependent phenomena: Ion- atom collisions”, Chem. Phys. Lett., (1988), 148, 550.                                        

14) P. K. Chattaraj, “A pseudo-scattering technique for bound state calculation within density functional theory”, Chem. Phys. Lett., (1989), 154, 541.

15) B. M. Deb  and  P. K. Chattaraj, “Application of a new nonrelativistic self-consistent-field method to heavy closed-shell atoms”, J. Indian Chem. Soc., Acharya P. C. Ray Spl. Issue,  (1989), 66, 593.

16) P. K. Chattaraj and A. B. Sannigrahi, “A simple group theoretical derivation of the selection rules for rotational transitions”, J. Chem. Educ.  (1990), 67, 653.

17) P. K. Chattaraj, “First gradient corrections in Thomas-Fermi theory”, Phys. Rev. A. (1990), 41, 6505.

18) P. K. Chattaraj, “Nonlinear chemical dynamics”, in “Symmetries and singularity structures: Integrability and chaos in nonlinear dynamical systems”, eds. M. Lakshmanan and M.   Daniel Springer- Verlag, Berlin, (1990), pp. 172 - 182.

19) B. M. Deb, P. K. Chattaraj   and S. Mishra, “Time- dependent quantum-fluid density-functional study of high-energy proton-helium collisions”, Phys. Rev. A, (1991), 43, 1248.

20) P. K. Chattaraj, “A generalised cusp condition for Thomas- Fermi- Dirac- Weizsaker atoms”, J. Math. Phys. Sci. (1991), 25, 19.

21) P. K. Chattaraj, “Scattering of a structureless particle from different model euclidean and non- Euclidean lattices”, Chem. Phys . Lett.  (1990), 175, 613.

22) R. G. Parr and P. K. Chattaraj, “Principle of maximum hardness”, J. Am. Chem. Soc., Communication, (1991), 113, 1854.

          * Included in the M. Sc. course on "Quantum Chemistry" in the Mendeleyev University,     Moscow, Russia , Bharathiar University and Kalyani University, India.

  1.  Included in the IUPAC database.

23) M. K. Harbola, P. K. Chattaraj and R. G. Parr, “Aspects of the softness and hardness concepts of density functional theory”, Israel J. Chem., Pauncz issue, (1991), 31, 395.

24) P. K. Chattaraj, “Atomic and molecular properties from the density functional definition of electronegativity”, Curr. Sci, 61, 391 (1991).

25) P. K. Chattaraj, P. K. Nandi and A. B. Sannigrahi, “Improved hardness parameters for molecules”, Proc. Indian Acad. Sci.(Chem. Sci.)  (1991), 103, 583.

26) P. K. Chattaraj, H. Lee and R. G. Parr, “HSAB principle”, J. Am. Chem. Soc. Communication, (1991), 113, 1855. 

27) P. K. Chattaraj, “Quantum fluid density functional theory of helium atom in an intense laser field”, Int. J. Quantum Chem., (1992), 41, 845.

28) P. K. Chattaraj and R. G. Parr, “Density functional theory of chemical hardness”, in “Chemical hardness”, Structure and Bonding, vol.80, eds. K. D. Sen and D.M.P. Mingos, Springer- Verlag, Berlin, (1993), pp.11-25.

29) B. M. Deb and P. K. Chattaraj, “Thomas- Fermi- type method for the direct calculation of electronic densities and properties of atoms and ions”, Phys. Rev. A, (1992), 45, 1412.

30) P. K. Chattaraj, "Electronegativity and hardness: A density functional treatment”, J. Indian Chem. Soc., (1992), 69, 173.

31) Z. Zhou, P. K. Chattaraj, R. G. Parr and C. Lee, “First- order gradient correction for the exchange- energy density  functional for atoms”, Theor. Chim. Acta., (1992), 84, 237.

32) S. Nath, P. K. Nandi, A. B. Sannigrahi and P. K. Chattaraj, “Effect of basis sets and population analysis schemes on the calculation of group electronegativity”, J. Mol. Struct. (Theochem), (1992), 279, 207.

33) P. K. Chattaraj and S. Nath, “A new scale invariance behaviour in fractal scattering”, Ind. J. Chem., (1992), 31A, 954.

34) P. K. Chattaraj, “A new self-consistent method for calculating chemical hardness   and other energy derivatives”, J. Ind. Chem. Soc., (1993), 70,103. 

35) P. K. Chattaraj and S Nath, “Z-expansion revisited”, J. Ind. Chem. Soc., (1994), 71, 111.

36) P.  K. Chattaraj, S. Nath and A. B. Sannigrahi, “Ab initio SCF study of maximum hardness and maximum molecular valency principles”, Chem. Phys. Lett, (1993), 212, 223. 

37) P. K. Chattaraj and A.B. Sannigrahi, “On the role of 'time' in nonrelativistic quantum mechanics”, Phys. Educ. (1994), 11, 75.

38) P. K. Chattaraj and S. Nath, “Electronegativity dynamics in a chemical reaction”, Int. J. Quantum Chem. (1994), 49, 705.

39) P. K. Chattaraj and S. Sengupta, “Quantum fluid dynamics of a classically chaotic oscillator”, Phys. Lett. A, (1993), 181, 225.

40) P. K. Chattaraj and S. Nath, “A dynamical study of the principle of maximum hardness”, Proc. Indian Acad. Sci.(chem.sci.), (1994), 106, 229.

41) P. K. Chattaraj and P. v. R. Schleyer, “An ab initio study resulting in a greater understanding of the HSAB principle”, J. Am. Chem. Soc. (1994), 116, 1067.

  1. Included in the IUPAC database.

42) P. K. Chattaraj and S. Nath, “Hardness dynamics in a chemical reaction”, Chem. Phys. Lett. (1993), 217, 342.

43) P. K. Chattaraj, “Quantum fluid dynamics of classical nonlinear dynamical systems”, Ind. J. Pure Appl. Phys. (1994), 32, 101.

44) S. Nath, A. B. Sannigrahi and P. K. Chattaraj, “Hardness and bond index profiles of hydrogen- bonded complexes with single- minimum and double- minimum potentials”, J. Mol. Struc. (Theochem), (1994), 309, 65.

45) S. Nath, A. B. Sannigrahi and P. K. Chattaraj, “Effect of basis  sets on ab initio SCF calculation of molecular hardness”, J. Mol. Struc. (Theochem)  (1994), 306, 87.

46) P.K.  Chattaraj, “Can buckminsterfullerene be treated as an atom?”, J. Indian Chem. Soc., (1995), 72,189.

47) P. K. Chattaraj and K. L. Sebastian, “Solitons in a ring: A model for pseudorotation?”, J. Ind. Chem. Soc., (1995), 72, 521.

48) P. K. Chattaraj and S. Nath, “Maximum hardness and   HSAB principles: An ab initio SCF study”, Ind. J. Chem., (1994), 33A, 842.

49) S. Nath  and  P. K. Chattaraj, “Electronegativity  and   hardness profiles of a chemical process: Comparison between  quantum  fluid density  functional  theory  and  ab  initio  SCF  method”, Pramana,  (1995), 45, 65.

50) P. K. Chattaraj, S. Nath and A. B. Sannigrahi, “Hardness, chemical potential and  valency profiles of molecules under internal rotation”, J. Phys. Chem., (1994), 98, 9143.

51) S. Nath, S. Bhattacharya and P. K. Chattaraj, “Density functional calculation of a characteistic atomic radius”, J. Mol. Struct. (Theochem), (1995), 331, 267.

52) P. K. Chattaraj, G. H. Liu and  R. G. Parr, “The  maximum  hardness principle in the Gyftopoulos- Hatsopoulos three-level model for  an atomic  or  molecular  species  and  its  positive  and   negative ions”, Chem. Phys. Lett., (1995), 237, 171.

53) P. K. Chattaraj, A. Cedillo, R. G. Parr and E. M. Arnett, “Appraisal of chemical bond- making, bond- breaking and electron transfer in solution in the light of the   principle of maximum hardness”, J. Org. Chem., (1995), 60, 4707.

54) P. K. Chattaraj and S. Nath, “Propagation of a wavepacket on a model fractal   lattice”, Pramana, (1995), 45, 545.

55) P. K. Chattaraj, A. Cedillo and R. G. Parr, “Chemical softness in model electronic systems: Dependence on temperature and chemical potential”, Chem. Phys., (1996), 204, 429.

56) P. K. Chattaraj, S. K. Ghosh, S. Liu and R. G. Parr, “Exchange- Correlation potential and excited-state density-functional theory”, Int. J. Quantum Chem., McWeeny Issue, (1996), 60, 535.

57) P. K. Chattaraj, A. Cedillo and R. G. Parr, “Variational method for determining the Fukui- function and chemical hardness of   an electronic system”, J. Chem. Phys., (1995), 103, 7645.

58) P. K. Chattaraj, A. Cedillo and R.G. Parr, “Fukui function from a gradient expansion formula, and estimation of hardness and covalent radius for a neutral atom”, J. Chem. Phys. (1995), 103, 10621.

59) P. K. Chattaraj, “The maximum hardness principle: An overview”, Proc. Indian Natn. Sci. Acad., Part A, (1996), 62, 513.

60) S. Sengupta and P. K. Chattaraj, “The quantum theory of motion and signatures of chaos in the quantum behaviour of a classically chaotic system”, Phys. Lett. A., (1996), 215, 119.

61) P. K. Chattaraj and S. Sengupta, “Quantum manifestations of classical chaos in a Hénon- Heiles oscillator”, Ind. J. Pure  Appl. Phys., (1996), 34, 518.

62) P. K. Chattaraj and S. Sengupta, “Quantum chaos in Rydberg atoms: A quantum potential approach”, Curr. Sci., (1996), 71, 134.

63) P. K. Chattaraj and S. Sengupta, “Popular electronic structure principles in a dynamical context”, J. Phys. Chem., (1996), 100, 16126.

64)  P. K. Chattaraj and S. Sengupta, “Dynamics   of   chemical reactivity indices for a many-electron system in its ground and excited States”, J. Phys. Chem. A, (1997), 101, 7893.

65) P. K. Chattaraj, S. Sengupta and A. Poddar, “Quantum fluid density functional theory of time- dependent processes”, Int. J. Quant. Chem., DFT Spl. Issue, (1998), 69, 279.

66) P. K. Chattaraj, S. Sengupta and A. Poddar, “Quantum theory of motion for many-electron systems within a quantum fluid density functional framework”, in “Nonlinear dynamics and computational physics”, ed. V.B. Sheorey, Narosa, New Delhi, 1999, pp.45- 53.

67) P. K. Chattaraj , S. Sengupta and A. Poddar, “Quantum manifestations of the classical chaos in the field-induced barrier penetration in a double-well potential: A Bohmian trajectory approach”, in “Nonlinear dynamics: Integrability and chaos”, eds. M. Daniel, K. M. Tamizhmani and R. Sahadevan, Narosa, New Delhi, 2000, pp. 287- 298.

68)  P. K. Chattaraj, S. Sengupta and A. Poddar, “Chaotic dynamics of some quantum anharmonic oscillators”, Curr. Sci., (1998), 74, 758.

69) P. K. Chattaraj and A. Poddar, “A density functional treatment of chemical reactivity and the associated electronic structure principles in the excited- elctronic states”, J. Phys. Chem. A, (1998), 102, 9944.

70) P. K. Chattaraj and A. Poddar, “Chemical reactivity and excited-state density functional theory”, J. Phys. Chem. A, (1999), 103, 1274.

71) P. K. Chattaraj, S. Sengupta and A. Poddar, “Quantum fluid density functional theory of chemical reactivity in a two-state ensemble”, J. Mol. Struc. (Theochem), R. A. Gaspar Spl. Issue, (2000), 501, 339.

72) P. K. Chattaraj, S. Sengupta and A. Poddar, “Quantum signature of the classical chaos in the field-induced barrier crossing in a quartic potential”, Curr. Sci., (1999), 76, 1371.

73) P. K. Chattaraj and S. Sengupta, “Chemical hardness as a possible diagnostic of the chaotic dynamics of rydberg atoms in external field”, J. Phys. Chem. A, (1999), 103, 6122.

74) P. K. Chattaraj and A. Poddar, “Molecular reactivity in the ground and excited electronic states through density-dependent local and global reactivity parameters”, J. Phys. Chem. A, (1999), 103, 8691.

75) P. K. Chattaraj, P. Fuentealba, B. Gomez and R Contreras, “Woodward-Hoffmann rule in the light of the principles of maximum hardness and minimum polarizability: DFT and ab initio SCF studies”, J. Am. Chem. Soc., (2000), 122, 348.

76) P. K. Chattaraj, P. Fuentealba, P. Jaque and A Toro- Labbe, “Validity of the minimum polarizability principle in molecular vibrations and internal rotations: An ab initio SCF study”, J. Phys. Chem. A, (1999), 103, 9307.

77) A. Cedillo, P. K. Chattaraj and R. G. Parr, “An atoms- in- molecules partitioning of the density”, Int. J. Quantum Chem., M. Zerner Spl. Issue, (2000), 77, 403.

78) P. K. Chattaraj, E. Chamorro and P. Fuentealba, “Chemical bonding and reactivity: A local thermodynamic viewpoint”, Chem. Phys. Lett., (1999), 314, 114.

79) P. Fuentealba, Y. Simon- Manso and P. K. Chattaraj, “Molecular electronic excitations and the minimum polarizability principle”, J. Phys. Chem. A. (2000), 104, 3185.

80) P. K. Chattaraj, “Quantum theory of motion and quantum fluid dynamics of classically chaotic systems: An overview”, in INSA special publication on “ Nonlinear phenomena”, Eds. S. K. Malik, M. K. Chandrashekaran and N. Pradhan  INSA Publication, New Delhi, 2000, pp. 1047- 1069.

81) S. Sengupta, A. Poddar and P. K. Chattaraj, “Quantum manifestations of classical chaos in an undamped Duffing oscillator in presence of an external field- A QTM study”, Ind. J. Chem. A, Theor. Chem. Spl. Issue, (2000), 39, 316.

82) P. K. Chattaraj and B. Maiti, “Electronic structure principles and the atomic shell structure”, J. Chem. Educ., (2001), 78, 811.

Highlight of this paper appeared in Science-Week (US Library of Congress), Spectrum Press Inc., Chicago, IL, USA.

83) P. K. Chattaraj and B. Maiti, “Reactivity dynamics in atom– field interactions: A quantum fluid density functional study”, J. Phys. Chem. A, (2001), 105, 169.

84) P. K. Chattaraj, P. Perez, J. Zevallos and A. Toro– Labbe, “Ab initio SCF and DFT studies on solvent effects of intramolecular rearrangement reactions”, J. Phys. Chem. A, (2001), 105, 4272.

85) P. K. Chattaraj, “Chemical reactivity and selectivity: Local HSAB principle versus frontier orbital theory”, J. Phys. Chem. A., (2001), 105, 511.

       *  One of the most cited JPCA papers from India since 1997.

86) P. K. Chattaraj, S. Sengupta, B. Maiti and U. Sarkar, “Quantum domain behaviour of classically chaotic systems: Quantum potential based analyses”, in “Applicable mathematics: Its perspectives and challenges”, ed. J. C. Mishra, Narosa, New Delhi, 2001, pp. 524– 531.

87) P. K. Chattaraj and U. Sarkar, “Quantum theory of the chaotic ionization of highly excited helium atoms”, in “Nonlinear Systems”, eds. M. Lakshmanan and R. Sahadevan, Narosa, New Delhi, 2002, pp. 373- 382.

88) P. K. Chattaraj, P. Perez, J. Zevallos and A. Toro– Labbe, “Solvent effects on trans – N2H2 → cis - N2H2 and F2S2 → FSSF reactions in gas and solution phases”, J. Mol. Struc. (Theochem), (2002), 580, 171.

89) P. K. Chattaraj, B. Gomez, E. Chamorro, J. Santos and P. Fuentealba, “Scrutiny of the HSAB Principle in some representative acid– base reactions”, J. Phys. Chem. A , (2001), 105, 8815.

90) P. K. Chattaraj, A. Poddar and B. Maiti, “Chemical reactivity and dynamics within a density-based quantum mechanical  framework”, in “Reviews in modern quantum chemistry: A celebration of the contributions of Robert Parr”, ed. K. D. Sen, World Scientific, Singapore 2002, pp. 871- 935.

91) P. K. Chattaraj, S. Nath and B. Maiti, “Reactivity Descriptors”, in “Computational medicinal chemistry for drug discovery”, eds., J. Tollenaere, P. Bultinck, H. D. Winter and W. Langenaeker, Marcel Dekker, New York 2003, Chapter 11, pp. 295- 322.

92) P. K. Chattaraj and B. Maiti, “Chemical reactivity dynamics and quantum chaos in highly excited hydrogen atoms in an external field: A quantum potential approach”, Int. J. Mol. Sc., DFT Special Issue (2002), 3, 338.

        * Also published as a Chapter in the book entitled, “Models and Applications of Chaos Theory in Modern Sciences”, (Ed.) Z. Elhadj, Science Publishers, New Hampshire, USA.

93) P. K. Chattaraj, S. Sengupta, B. Maiti and U. Sarkar, “Quantum analogue of the Kolmogorov– Arnold– Moser transition in the field induced barrier penetration in a quartic potential”, Curr. Sci., (2002), 82, 541.

94) P. K. Chattaraj and U. Sarkar, “Ground and excited states reactivity dynamics of hydrogen and helium atoms”, Int. J. Quantum Chem., (2003), 91, 633.

95) B. Gómez, P. K. Chattaraj, E. Chamorro, R. Contreras and P. Fuentealba, “A density functional study of the claisen rearrangement of allyl aryl ether, allyl aryl amine, allyl aryl thio ether and a series of meta – substituted molecules through reactivity and selectivity profiles”, J. Phys. Chem. A, (2002), 106, 11227.

96) P. K. Chattaraj and B. Maiti, “HSAB principle applied to the time evolution of chemical reactions”, J. Am. Chem. Soc., (2003), 125, 2705.

97) P. K. Chattaraj and U. Sarkar, “Chemical reactivity of the spherically confined atoms”, Chem. Phys. Lett., (2003), 372, 805. 

98) P. K. Chattaraj, B. Maiti and U. Sarkar, “Chemical reactivity of the compressed noble gas atoms and their reactivity dynamics during collision with a proton”, Proc. Indian Acad. Sci. (Ch. Sc. Invited Article), (2003), 115, 195.

99) P. K. Chattaraj and U. Sarkar, “Effect of spherical confinement on chemical reactivity”, J. Phys. Chem. A, (2003), 107, 4877.

100) P. K. Chattaraj, B. Maiti and U. Sarkar, “Philicity: A unified treatment of chemical reactivity and selectivity”, J. Phys. Chem. A, Communication, (2003), 107, 4973.

  1. One of the most cited JPCA papers from India since 1997.

101) P. K. Chattaraj, S. Gutierrez-Oliva, P. Jaque and A. Toro-Labbe, “Towards understanding the molecular internal rotations and vibrations and chemical reactions through the profiles of reactivity and selectivity indices: An ab initio SCF and DFT study”, Mol. Phys., (2003), 101, 2841.

102) E. Chamorro, P. K. Chattaraj and P. Fuentealba, “Variation of the electrophilicity index along the reaction path”, J. Phys. Chem. A, (2003), 107, 7068.

103) R. Parthasarathi, J. Padmanabhan, V. Subramanian, B. Maiti, P. K. Chattaraj, “Chemical reactivity profiles of two selected polychlorinated biphenyls”, J. Phys. Chem. A, (2003), 107, 10346.

104) R. Parthasarathi, V. Subramanian, P. K. Chattaraj, “Effect of electric field on the global and local reactivity indices", Chem. Phys. Lett., (2003), 382, 48.

105) J. Padmanabhan, R. Parthasarathi, U. Sarkar, V. Subramanian, P. K. Chattaraj, “Effect of solvation on the condensed Fukui function and the generalized philicity index”, Chem. Phys. Lett., (2004), 383, 122.

106) R. Parthasarathi, J. Padmanabhan, V. Subramanian, U. Sarkar, B. Maiti, P. K. Chattaraj, “Toxicity analysis of benzidine through chemical reactivity and selectivity profiles: A DFT approach", Internet Electronic Journal of Molecular Design, (2003), 2, 798.

107) P. K. Chattaraj, B. Maiti “Regioselectivity in the chemical reactions between molecules and protons: A quantum fluid density functional study.” J. Phys. Chem. A, (2004), 108, 658.

108) R. Parthasarathi, J. Padmanabhan, V. Subramanian, B. Maiti, P. K. Chattaraj, “Toxicity analysis of 33’44’5 Pentachloro biphenyl through chemical reactivity selectivity profiles” Curr. Sci., (2004), 86, 535.

109) J. Melin, F. Aparicio, V. Subramanian, M. Galvan and P. K. Chattaraj “Is the Fukui function a right descriptor of hard- hard interactions?” J. Phys. Chem. A, (2004), 108, 2487.

110) P. K. Chattaraj, U. Sarkar, R. Parthasarathi and V. Subramanian, “A DFT study of some aliphatic amines using generalized philicity concept”, Int. J. Quantum Chem., (2005), 101, 690.

111) P. K. Chattaraj, S. Sengupta and B. Maiti, “A quantum analogue of the Kalmogorov- Arnold- Moser (KAM) transition in different quantum anharmonic oscillators”, Int. J. Quantum Chem., (2004), 100, 254.

112) R. Parthasarthi, J. Padmanabhan, M. Elango, V. Subramanian and P. K. Chattaraj  “Intermolecular reactivity through the generalized philicity concept”, Chem. Phys. Lett.  (2004), 394, 225.

113) R. Parthasarthi, V. Subramanian, D. R. Roy and P. K. Chattaraj “Electrophilicity index as a possible descriptor of biological activity”, Bioorg. Med. Chem. (2004), 12, 5533.

  1. Tetrahedron   top 50 most cited articles as published in Bioorganic & Medicinal Chemistry, 2003-2006.

114) P. K. Chattaraj, N. Gonzalez-Rivas, M. H. Matus and M. Galvan “Substituent effects”, J. Phys. Chem. A, (2005), 109, 5602 .

    1. Most-Accessed Article, in 2005.

 

115) P. K. Chattaraj and D. R. Roy, “Local descriptors around a transition state: A link between chemical bonding and reactivity”, J. Phys. Chem. A, Communication, (2005), 109, 3771.

  1. Most- Accessed    Article, April-June, 2005

116) R. Parthasarathi, M. Elango, V. Subramanian and P. K. Chattaraj, “Variation of electrophilicity during molecular vibrations and internal rotations”, Theor. Chem. Acc. (2005), 113, 257. 

117) M. Elango, R. Parthasarathi, V. Subramanian, U. Sarkar and P. K. Chattaraj, “Formaldehyde decomposition through profiles of global reactivity indices”, J. Mol. Struc. (Theochem) (2005), 723, 43. 

118) D. R. Roy, R. Parthasarathi, B. Maiti, V. Subramanian and P. K. Chattaraj, “Electrophilicity as a possible descriptor for toxicity prediction”, Bioorg. Med. Chem. (2005), 13, 3405. 

  1. Bioorganic & Medicinal Chemistry TOP-25 hottest articles, 2005.
  2. Tetrahedron top 50 most cited articles as published in Bioorganic & Medicinal Chemistry, 2003-2006.

119) M. Elango, R. Parthasarathi, G. K. Narayanan, A. Md. Sabeelullah, U.Sarkar and N. S. Venkatasubramaniyan, V. Subramanian and P. K. Chattaraj, “Relationship between electrophilicity index, Hammett constant and nucleus-independent chemical shift”, J. Chem. Sci. (2005), 117, 61.

120) J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, “Chemical reactivity analysis on 33’44’55’-hexa chlorobiphenyl - A DFT approach”,  J. Mol. Struc. (Theochem), (2005), 730, 221. 

121) P. K. Chattaraj, D. R. Roy, M. Elango and V. Subramanian, “Stability and reactivity of all-metal aromatic and antiaromatic systems in the light of the principles of maximum hardness and minimum polarizability”, J. Phys. Chem. A, (2005), 109, 9590.  

122) P. K. Chattaraj and P. W. Ayers, “The maximum hardness principle implies the hard/soft acid/base rule”, J. Chem. Phys., (2005), 123, 086101.

123) U. Sarkar, D. R. Roy, P. K. Chattaraj, R. Parthasarathi, J. Padmanabhan and V. Subramanian, “A conceptual DFT approach towards analyzing toxicity”, J. Chem. Sci., (2005), 117, 599.

124) A. Cuán, M. Galván and P. K. Chattaraj, “A philicity based analysis of adsorption of small molecules in zeolites”, J. Chem. Sci., (2005), 117, 541.

125) P. K. Chattaraj and U. Sarkar, “Chemical reactivity dynamics in ground and excited electronic states” in 'Theoretical and Computational Chemistry' , Theoretical Aspects of Chemical Reactivity, vol. 12, ed. A. Toro-Labbé, Elsevier, Netherlands, 2007, Chapter 13, pp 269-286.

126) J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, “QSPR models for polychlorinated biphenyls: n-octanol/water partition coefficient”, Bioorg. Med. Chem., (2006), 14, 1021.

127) D. R. Roy, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, “An electrophilicity based analysis of toxicity of aromatic compounds towards tetrahymena pyriformis”, QSAR & Comb. Sci., (2006), 25, 114.

128) J. Garza, R. Vargas, A. Cedillo, M. Galván and P. K. Chattaraj, “Comparison between the frozen core and finite differences approximations for the generalized spin-dependent global and local reactivity descriptors in small molecules”, Theor. Chem. Acc., (2006), 115, 257.

129) B. Gómez, J. M. Martínez-Magadán, U. Sarkar and P. K. Chattaraj, “Cracking of n-heptane in HZSM-5 Zeolite”, J. Mol. Struc. (Theochem), (2005), 755, 99.   

130) M. Elango, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, “Alkylation of enolates: An electrophilicity perspective”, Int. J. Quantum Chem. (2006), 106, 852.

131) R. Parthasarathi, J. Padmanabhan, M. Elango, V. Subramanian, D. R. Roy, U. Sarkar and P. K. Chattaraj, “Application of quantum chemical descriptors in Computational Medicinal Chemistry for Chemoinformatics”, Ind. J. Chem. A (Spl. Issue), (2006), 45A, 111.

132) J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, “Molecular structure, reactivity and toxicity of the complete series of chlorinated benzenes”, J. Phys. Chem. A, (2005), 109, 11043.

133) D. R. Roy, R. Parthasarathi, J. Padmanabhan, U. Sarkar, V. Subramanian and P. K. Chattaraj, “Careful scrutiny of the philicity concept”, J. Phys. Chem. A, (2006), 110, 1084.

134) J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, “Chemical reactivity indices for the complete series of chlorinated benzenes: Solvent effect” J. Phys. Chem. A, (2006), 110, 2739. 

135) J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, “Group philicity and electrophilicity as possible descriptors for modeling ecotoxicity applied to chlorophenols” Chem. Res. Tox., (2006), 19, 356.

         * Most-Cited    Article, in 2006.

136) U. Sarkar, J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, “Toxicity analysis of polychlorinated dibenzofurans through global and local electrophilicities”, J. Mol. Struc. (Theochem), (2006), 758, 119.

137) P. K. Chattaraj, D. R. Roy, M. Elango and V. Subramanian, “Chemical reactivity descriptor based aromaticity indices applied to Al42- and Al44- systems”, J. Mol. Struc. (Theochem), (2006), 759, 109.

138) B. S. Krishnamoorthy, R. Lalitha, K. Panchanatheswaran and P. K. Chattaraj, “Intermolecular ligand exchange in alkyltin trihalides: Semiempirical and density functional theory calculations” J. Mol. Struc. (Theochem), (2006), 761, 89.

139) R. Parthasarathi, J. Padmanabhan, M. Elango, K. Chitra, V. Subramanian and P. K. Chattaraj, “pKa prediction using group philicity” J. Phys. Chem. A, (2006), 110, 6540.

  1. Most-Accessed Article, in 2006.

140) P. K. Chattaraj, U. Sarkar and D. R. Roy, “Electrophilicity Index”, Chem. Rev., (2006), 106, 2065.

  1. Most-Accessed Article, April-June, 2006.
  1. Placed within the top 1% citation bracket according to ‘Essential Science Indicators’, Thomson Scientific.
  2. Featured on the ACS Publications website as one of the ‘Most-Cited Articles published in 2006’ and ‘Cited through the period ending December 31, 2007’.
  1. Featured on the ACS Publications website as a ‘Hot Paper’ as defined by ‘Essential Science Indicators’, Thomson Scientific (ISI).
  2. Included in the Wikipedia.
  3. One of the top 20 highly cited papers from all the IITs taken together. 

141) P. K. Chattaraj, U. Sarkar, D. R. Roy, M. Elango, R. Parthasarathi and V. Subramanian, “Is electrophilicity a kinetic or a thermodynamic concept?” Ind. J. Chem. A, (2006), 45A, 1099.

142) U. Sarkar and P. K. Chattaraj, “Dynamic Reactivity Profiles of helium and neon atoms interacting with an intense laser field”, Ind. J. Phys., (2006), 80, 463.

 143) J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, “Theoretical study on the complete series of chloroanilines”, J. Phys. Chem. A., (2006), 110, 9900.

144) P. K. Chattaraj, U. Sarkar and D. R. Roy, “Electronic structure principles and aromaticity”, J. Chem. Educ., (2007), 84, 354.

145) D. R. Roy, U. Sarkar, P. K. Chattaraj, A. Mitra, J. Padmanabhan, R. Parthasarathi, V. Subramanian, S. Van Damme, P. Bultinck, “Analyzing toxicity through electrophilicity”, Mol. Div., (2006), 10,119.

146) A. Tanwar, D. R. Roy, S. Pal and P. K. Chattaraj, “Minimum magnetizability principle”, J. Chem. Phys., (2006), 125, 056101.

147) P. K. Chattaraj, U. Sarkar, D. R. Roy, R. Parthasarathi, J. Padmanabhan, and V. Subramanian, “Global and local electrophilicities as descriptors of toxicity”, in ‘Lecture Series on Computer and Computational Sciences’  (2005),  4A (Advances in Computational Methods in Sciences and Engineering),  112-116.

148) J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, “Chemical information insights into the series of chloroanisoles - A theoretical approach”, J. Mol. Struc. (Theochem), (2006), 774, 49.

149) P. K. Chattaraj and D. R. Roy, “A possible union of chemical bonding, reactivity, and kinetics”, J. Phys. Chem. A, Communication, (2006), 110, 11401.

  1. Most-Accessed Article, October-December, 2006.

150)  S. Khatua, D.R. Roy, P. K. Chattaraj and M. Bhattacharjee, “Synthesis and structure of 1 D Na6 cluster chain with short Na-Na distance: Organic like aromaticity in inorganic metal cluster”.

Chem.Comm., (2007), 2, 135. 

  1. Considered as a 'CrystEngSelects 7’ from across the RSC journals.
  2. Included in the Wikipedia.

151)  J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, “Using QSPR models to predict the enthalpy of vaporization of 209 polychlorinated biphenyls congeners”, QSAR & Comb. Sci.,  (2007), 26, 227.

152) J. Padmanabhan, R. Parthasarathi, V. Subramanian and P.K. Chattaraj, "Philicity based site      activation model towards understanding the Markovnikov regioselectivity rule", J. Mol. Struc. (Theochem), (2007), 804, 17.

153) J. Padmanabhan, R. Parthasarathi, V. Subramanian, P. K.Chattaraj,   “Electrophilicity-based charge transfer descriptor.” J. Phys. Chem. A, (2007), 111(7), 1358.

154) D. R. Roy, V. Subramanian, P. K. Chattaraj, “Nucleophilicity/electrophilicity excess in analyzing molecular electronics.”    Indian J. Chem., Section A: Inorganic, Bio-inorganic, Physical, Theoretical & Analytical Chemistry, (2006), 45A, 2369.

155) K. Gupta, D. R. Roy, V. Subramanian, P. K. Chattaraj, “Are strong bronsted acids necessarily strong lewis acids?”  J. Mol. Struc. (Theochem), (2007), 812, 13,

      * Science Direct TOP-25 Hottest Articles in that journal, April-June, 2007.

156) D. R. Roy, N. Pal, A. Mitra, P. Bultinck, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, “An atom counting strategy towards analyzing the biological activity of sex hormones” Eur. J. Med. Chem., (2007), 42, 1365.

157) P.K. Chattaraj, T.V.S. Arun Murthy, S. Giri and D.R. Roy, “A connection between softness  

 and magnetizability” J. Mol. Struc. (Theochem), (2007), 813, 63.

158) P. K. Chattaraj and D. R. Roy, “Aromaticity in polyacene analogues of inorganic ring compounds” J. Phys. Chem. A, (2007), 111, 4684.

159) M. Elango, R. Parthasarathi, V.Subramanian, P.K.Chattaraj, "Chemical reactivity patterns of [n] paracyclophanes" J. Mol. Struc. (Theochem), (2007), 820, 1.

160) P. K. Chattaraj and D. R. Roy, "Perennial Review: Update 1 of Chem. Rev. (2006), 106, 2065 ": Chem. Rev., (2007), 107, PR46.

161) P. K. Chattaraj, D. R. Roy and S. Giri, "Electronic structure principles in static and dynamic situations" Comp. Lett., A.D. Buckingham Issue, (2007), 3, 223.

162) P. K. Chattaraj, P.W. Ayers, J. Melin, "Further links between the maximum hardness principle and the hard/soft acid/base principle: Insights from hard/soft exchange reactions" Phys. Chem. Chem. Phys., (2007), 9, 3853.

163) J. Padmanabhan, R. Parthasarathi, M. Elango, V. Subramanian, B. S. Krishnamoorthy, S. Gutierrez-Oliva, A. Toro-Labbé, D. R. Roy and P. K. Chattaraj, “A multiphilic descriptor for chemical reactivity and selectivity” J. Phys. Chem. A, (2007), 111, 9130.

164) P. K. Chattaraj, D. R. Roy, P. Geerlings and M. Torrent-Sucarrat, “Local hardness: A critical account” Theor. Chem. Acc., (2007), 118, 923.

165) P. K. Chattaraj, D. R. Roy, S. Giri, S. Mukherjee, V. Subramanian, R. Parthasarathi, P. Bultinck and S. van. Damme, “An atom counting and electrophilicity based QSTR approach” J. Chem. Sci. (Theoretical Chemistry Special Issue, Invited Article) (2007), 119, 475.

166) S. Khatua, D. R. Roy, M. Bhattacharjee and P. K. Chattaraj, “Aromaticity in alkali metal clusters: Role of the Metalloligand and the Size of the Metal Ion”, J. Comp. Meth. Sci. Eng. (Special Issue on Alkali Clusters, Invited Article), (2007), 7, 395.

167) P. K.Chattaraj and S.Giri, “Stability, reactivity, and aromaticity of compounds of a multivalent superatom”, J. Phys. Chem. A  (2007), 111, 11116.

168)  P. K. Chattaraj and S. Giri, “A minimum electrophilicity perspective of the HSAB principle”, Ind. J. Phys. (Computational Chemistry Special Issue, Invited Article), (2007), 81, 871,

 169) S. Giri, D. R. Roy, S. Van Damme, P. Bultinck, V. Subramanian and P. K. Chattaraj, "An atom counting QSPR protocol" QSAR & Comb. Sci., (2008), 27, 208.

170) D. R. Roy and P. K. Chattaraj, "Reactivity, selectivity and aromaticity of Be32- and its complexes" J. Phys. Chem. A, (2008), 112, 1612. 

171) P. K. Chattaraj , S. Sengupta and S. Giri, "Quantum – classical correspondence of a field induced KAM- type transition: A QTM approach" J. Chem. Sci (Special Issue on 10th CRSI National Symposium, Invited Article), (2008), 120, 33.

172) F. De Proft, P. K. Chattaraj, P. W. Ayers, M. Torrent-Sucarrat, M. Elango, V.  Subramanian, S. Giri and P. Geerlings “Initial hardness response and hardness profiles in the study of Woodward-Hoffmann rules for electrocyclizations” J. Chem. Theo. Comp. (2008), 4, 595.

173) D. R. Roy, P. Bultinck, V. Subramanian and P. K. Chattaraj,"Bonding reactivity and aromaticity in the light of the multicenter indices" J. Mol. Struc.(Theochem), (2008), 854, 35.

174) S. Khatua, D. R. Roy, P. Bultinck, M. Bhattacharjee and P. K. Chattaraj, “ Possible aromaticity in  alkali cluster chains” Phys. Chem. Chem. Phys., (2008), 10, 2461. 

  1.  Published as a cover article.

175) P. K. Chattaraj, D. R. Roy, and S. Duley, “Bonding and aromaticity in an all-metal sandwich-like compound, Be82-”, Chem. Phys. Lett., (2008), 460, 382.

176) D. R. Roy, S. Duley and P. K. Chattaraj, “ Bonding, reactivity and aromaticity in some novel all- metal metallocenes”, Proc. Ind. Natl. Sci. Acad. Part A, (2008), 74, 11.

177) P. K. Chattaraj and S. Giri, “Variation in aromaticity and bonding patterns in a reaction cycle involving Be32- and Mg32- dianions”, J. Mol. Struc.(Theochem), (2008), 865, 53.

178) K. Gupta, S. Giri and P. K. Chattaraj, “Acidity of meta- and para-substituted aromatic acids: A conceptual DFT study” New J. Chem., (2008), 32, 1945.

179) R. G. Pearson and P. K. Chattaraj, “The hard – soft acid – base principle”, Chemtracts-Inorg. Chem. (2008), 21, 1.

180) S. Duley, P. Goyal, S. Giri and P. K. Chattaraj, “Bonding, reactivity and aromaticity in some beryllocene derivatives”, Croatica Chemica Acta (Special Issue on Professor Zvonimir Maksi?’s 70th Birthday) (2009), 82, 193.

181) S. Giri, D. R. Roy and P. K. Chattaraj, “Variation of local reactivity during molecular vibrations, internal rotations, and chemical reactions”, in “Chemical Reactivity Theory: A Density Functional View”, ed. P. K. Chattaraj, Taylor & Francis: Florida, (2009), pp. 323-330.

182) S. Sengupta, S. Giri and P. K. Chattaraj, “A quantum trajectory analysis of the possible field induced KAM-like transitions in anharmonic oscillators”, in “Nonlinear Dynamics” eds. M. Daniel and S. Rajasekar, Narosa, New Delhi, (2009), pp. 365-376.

183) P. K. Chattaraj and S. Giri, “Multi – decker sandwich complexes using Be32- and Mg32- dianions”, Int. J. Quantum Chem.( Special Issue on Professor Istvan Mayer’s 65th Birthday) (2009), 109, 2373.

 184) P. K. Chattaraj and S. Giri, “Electrophilicity index within a conceptual DFT framework”, Annual. Rep. Prog. Chem., Sect. C (2009), 105, 13.

185) D. R. Roy, S. Giri and P. K. Chattaraj, “Arsenic toxicity: an atom counting and electrpphilicity based protocol” Mol. Divers (2009), 13, 551.

186) S. Duley, S. Giri, A. Chakraborty and P. K. Chattaraj, “Bonding, aromaticity and reactivity patterns in some all- metal and non- metal clusters” J. Chem. Sci. (S. K. Rangarajan Special Issue) (2009), 121, 849.

187) P. K. Chattaraj, “Electrophilicity” Sci Topics (Invited article)  www.scitopics.com/Electrophilicity.html   (2009)

188)  A. Chakraborty, S. Giri and P. K. Chattaraj, “Structure, bonding, reactivity and aromaticity of some selected Zn-clusters” J. Mol. Struc. (Theochem) (2009), 913, 70.

189) P. K. Chattaraj, A. Chakraborty and S. Giri, “Net electrophilicity” J. Phys. Chem. A (2009), 113, 10068.

190) U. Sarkar, S. Giri and P. K. Chattaraj, “Dirichlet boundary conditions and effect of confinement on chemical reactivity” J. Phys. Chem. A (2009), 113, 10759.

191) R. Vijayaraj, V. Subramanian and P. K. Chattaraj, “Comparison of global descriptors calculated using various density functionals: A QSAR perspective” J. Chem. Theo. Comp. (2009), 5, 2744.

192) S. Giri, D. R. Roy, S. Duley, A. Chakraborty, R. Parthasarathi, M. Elango, R. Vijayaraj, V. Subramanian, R. Islas, G. Merino and P. K. Chattaraj "Bonding, aromaticity, and structure of trigonal dianion metal clusters" J. Comp. Chem. (2010), 31, 1815.

193)  S. Giri, A. Chakraborty, S. Duley, G. Merino, V. Subramanian and P. K. Chattaraj, "Analysis of the structure, bonding, aromaticity and existence of possible bond-stretch isomerism in trigonal anionic metal clusters, X3– (X = Be, Mg, Ca)" ICCMSE Special AIP Publication (2009) .

194) S. Giri, R. P.S. Abhijith Kumar, A. Chakraborty, D. R. Roy, S. Duley,  R. Parthasarathi, M. Elango, R. Vijayraj, V. Subramanian, G. Merino and  P. K. Chattaraj "Bonding, aromaticity and possible bond-stretch isomerism in an “All-Metal” cluster – [Be6Zn2]2– " in "Aromaticity and Metal Clusters" ed. P. K. Chattaraj, Taylor & Francis: Florida, (2009).

195) P. K. Chattaraj, S. Duley, “Electron affinity, electronegativity and electrophilicity of atoms/ions” J. Chem. Eng. Data. (Josef M. G. Barthel Festschrift Special Issue) (2010), 55, 1882.

196) P. K. Chattaraj, S. Giri, S. Duley, “Electrophilicity equalization principle” J. Phys. Chem. Lett. (2010), 1, 1064.

197) S. Dasadhikari, G. Roymahapatra, T. Samanta, F. Loiseau, D. Jouvenot, S. Giri, P. K. Chattaraj, J. Dinda “Synthesis, structure, electrochemical behaviour of Ru(II) and Pt(II) – carbene complexes of NCN –pincer 1,3 – bis(2-pyridylmethyl)-1H Benzimidazolium chloride” New J. Chem. (2010), 34, 1974. 

  1. Selected as one of the TOP-10 most accessed articles in September, 2010.

198) P. K. Chattaraj, A. J. Thakkar, “Conceptual aspects of electron densities and density functionals” J. Mol. Struc. (THEOCHEM) (2010), 943, 1.

199) A. Chakraborty, S. Giri, P. K. Chattaraj, “Trapping of noble gases (He-Kr) by the aromatic H3 + and Li3 + species: A conceptual DFT approach” New J. Chem. (2010), 34, 1936.

200) S. Duley, A. Chakraborty, S. Giri, P. K. Chattaraj. “ A conceptual density functional study of structure, bonding, aromaticity and the possibility of bond-stretch isomerism in some neutral sulfur clusters, Sn(n=3-8)” J. Sulf. Chem. (2010), 31, 231.

201) S. Giri, A. Chakraborty, P. K. Chattaraj, “Potential use of some metal clusters as hydrogen storage material-A conceptual DFT approach” J. Mol. Model. (2011), 17, 777.

202) S. Giri, D. Z. Wang, P. K. Chattaraj, “Catalyst electronic polarizability and enatiomeric excess in asymmetric hydrogenation” Tetrahedron (2010), 66, 4560.

203) A. Gupta, A. Chakraborty, S. Giri, V. Subramanian, P. K. Chattaraj, “Toxicity of halogen, sulfur and chlorinated aromatic compounds:A quantitative structure toxicity relationship (QSTR) based study” Int. J. Chemoinformatics Chem.. Eng. (2011), 1, 61.

204) J. M. Jaccob, I. Sheeba Jem, S. Giri, P. Venuvanalingam and P. K. Chattaraj “Application of activation hardness in perturbed pericyclic reactions: a case study involving electrocyclic ring opening reactions of heterocyclobutenes” J. Phys. Org. Chem., (2010), 24, 460.

205) D. Deb, S. Giri, P. K. Chattaraj and M. Bhattacharjee “Synthesis, and structure of a 3d porous network containing aromatic 1D Chains of Li6 Rings: Experimental and Computational Studies” J. Phys. Chem. A (2010), 114, 10871.

206) P. K. Chattaraj, S. Duley and R. Das “Electronic structure principles and stability of magic clusters” Chem. Educ. (2010), 15, 474.

207) A. Chakraborty, S. Duley, S. Giri and P. K. Chattaraj, “Bond-stretch Isomerism and Aromaticity in Some Selected Metal Clusters” in “Chemical Bonding” , Advances in Chemistry Research, vol.10, Ed. J.C.Taylor, Nova publishers, (2012), pp. 107-141 .

208) A. H. Pandith, S. Giri and P. K. Chattaraj, “A comparative study of two quantum chemical descriptors in predicting toxicity of aliphatic compounds towards tetrahymena pyriformis” Org. Chem. International (2010) DOI:10.1155/2010/545087.

209) A. Chakraborty, S. Duley, S. Giri and P. K. Chattaraj, “An Understanding of the Origin of Chemical Reactivity from a Conceptual DFT approach” in “A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences” Ed. N. Sukumar, John Willey (2012), Chapter 7, pp. 157-207.

210) S. Giri, S. Duley, M. Khatua, U. Sarkar and P. K. Chattaraj, “Quantum Fluid Density  Functional Theory and Chemical Reactivity Dynamics” in "Quantum Trajectories" ed. P. K. Chattaraj, Taylor & Francis: Florida, (2010).

211) P. K. Chattaraj, S. Bandaru and S. Mondal, “Hydrogen storage in clathrate hydrates” J. Phys. Chem. A (2011), 115, 187

         * Highlighted in Nature India.

212) P. K. Chattaraj, S. Giri and S. Duley, "Perennial Review: Update 2 of Chem. Rev. (2006), 106, 2065 ": Chem. Rev., (2011), 111, PR43.

213) P. K. Chattaraj, R. Das, S. Duley and S. Giri, “Aromaticity and conceptual density functional theory” Chem. Modell. Specialist Periodical Reports, Royal Society of Chemistry (2011), 8, 45.

214) S. Bandaru, A. Chakraborty, S. Giri and P. K. Chattaraj "Towards analyzing some neutral and cationic boron - lithium clusters (BxLiy x = 2 - 6, y = 1, 2) as effective hydrogen storage materials: a conceptual density functional study" Int. J. Quantum Chem. (2012), 112, 695.

215)  A. Chakraborty, R. Das, S. Giri and P. K. Chattaraj. “Net reactivity index (Δω±R )” J. Phys. Org. Chem. (2011), 24, 854.

216) A. Chakraborty, S. Giri and P. K. Chattaraj, “Analyzing the efficiency of Mn-(C2H4) (M = Sc, Ti, Fe, Ni, n = 1, 2) Complexes as Effective Hydrogen Storage Materials” Struc. Chem. (2011), 22, 823.

217) S. Duley, S. Giri, N. Sathymurthy, R. Islas, G. Merino and P. K. Chattaraj, “Aromaticity and hydrogen storage capability of planar N64- and N42- rings: A conceptual DFT approach” Chem. Phys. Lett. (2011), 506, 315.

218) S. Giri, A. Chakraborty and P. K. Chattaraj, “Stability and Aromaticity of nH2@B12N12 (n=1-12) Clusters” Nano Rev. (communication) (2011), 2, 5767.

  1. The full text of the article has been accessed 3791 times till 10th May, 2012.

219) J. L. Vigneresse, S. Duley, P. K. Chattaraj, “Describing the chemical character of a magma” Chem. Geol. (2011), 287, 102.

      * Selected as one of the ‘Science Direct TOP25 Hottest Articles’, July-September, 2011. 

220) P. K. Chattaraj, R. Das, S. Duley and J. L. Vigneresse, “Structure-stability diagrams and stability-reactivity landscapes: A conceptual DFT study” Theo. Chem. Acc., Invited article, E. D. Jemmis Special issue, (2012), 131, 1089.

221) R. Das, S. Duley and P. K. Chattaraj, “From molecules to material via a polynitrogen precursor” J. Indian Chem. Soc. Special issue honoring Acharya P. C. Ray on his 150th birth anniversary. (2011), 88, 1251.

222) A. Chakraborty, S. Giri, S. Duley, A. Anoop, P. Bultinck and P. K. Chattaraj, “Aromaticity in all-metal annular systems: The counter-ion effect” Phys. Chem. Chem. Phys. Invited perspective article. (2011), 13, 14865.

223) S. Duley, S. Giri, S. Sengupta and P. K. Chattaraj, “Quantum Dynamics Through Quantum Potentials in “Quantum Trajectories” Collaborative Computational Project on Molecular Quantum Dynamics (CCP6), eds. K. H. Hughes and G. Parlant, 2011, Daresbury, UK.

224) S. Duley, J. L. Vigneresse and P. K. Chattaraj, “Fitness landscapes in natural rock system evolution: A conceptual DFT treatment” J. Chem. Sci. Invited article, N. Sathyamurthy, Special issue, (2011), 124, 29.

225) S. Giri, S. Bandaru, A. Chakraborty and P. K. Chattaraj, “Role of aromaticity and charge of a system in its hydrogen trapping potential and vice-versa” Phys. Chem. Chem. Phys. Invited Article: Special Issue of PCCP on Aromaticity, electron delocalization and related molecular properties.  (2011), 13, 20602.

226) S. Sengupta, S. Giri, M. Khatua, and P. K. Chattaraj, “Classical limit of a quantum non-integrable system: A Bohmian Trajectory Analysis” in “Proceedings of the Sixth National Conference on Nonlinear Systems and Dynamics (NCNSD-2011)” ed. M. Daniel, (2011).

227) S. Sengupta, M. Khatua, and P. K. Chattaraj, “A Quantum Potential Based Density Functional Treatment of the Quantum Signature of Classical Nonintegrability” in “Theoretical and Computational Developments in Modern Density Functional Theory” ed. Amlan K. Roy, Nova Science Publishers, NY, USA. (2012) , Chapter 19, pp. 505-526.

228) T. Samanta, B. K. Rana, G. Roymahapatra, S. Giri, P. Mitra, R. Pallepogu, P. K. Chattaraj and J. Dinda, “Synthesis, structure and theoretical studies of Hg(II)–NH carbene complex of annulated ligand pyridinyl[1,2-a]{2-pyridylimidazol}-3-ylidene hexaflurophosphate”, Inorg. Chim. Acta, (2011), 375, 271.

  1. Selected as one of the Inorganica Chimica Acta TOP 25 Hottest Articles' in that journal., 2012.

229) S. Pan, S. Giri and P. K. Chattaraj, “A Computational study on the hydrogen adsorption capacity of various lithium-doped boron hydrides”, J. Comp. Chem. (2012), 33, 425.

230) K, Srinivasu, S. Ghosh, R. Das, S. Giri, P. K. Chattaraj, “Theoretical investigation of hydrogen adsorption in all-metal aromatic clusters”, RSC Advances, (2012), 2, 2914.

231) A. Chakraborty, S. Duley and P. K. Chattaraj, “Hydrogen storage: An overview with current insights based on a conceptual DFT approach”, Indian J.  Chem. (2012), 51A, 226. 

232) P.  K. Chattaraj, S. Giri, and S. Duley, Comments on “Ruling out any electrophilicity equalization principle”, J. Phys. Chem. A, (2012), 116, 790.

233) U. Sarkar, M. Khatua and P. K. Chattaraj, “A tug-of-war between electronic excitation and confinement in a dynamical context”, Phys. Chem. Chem. Phys. (2012), 14, 1716.

234) P. Geerlings, P. W. Ayers, A. Toro-Labbé, P. K. Chattaraj, and F. De Proft, “The Woodward-Hoffmann rules reinterpreted by conceptual density functional theory”, Acc. Chem. Res. (2012), 45, 683.

235) P. K. Chattaraj, S. Duley, L. R. Domingo, “Understanding Local Electrophilicity/Nucleophilicity Activation through a Single Reactivity Difference Index”, Org. Biomol. Chem. (2012), 10, 2855. 

236)  R. Vijayaraj, M. L. V. Devi, V. Subramanian, P. K. Chattaraj, “3D-QSAR Studies on the Inhibitory Activity of Trimethoprim Analogues against Escherichia coli Dihydrofolate Reductase”,

Chem. Biol. Drug Design. (2012) 79, 935.

 237) S. Pan, S. Banerjee and P. K. Chattaraj, “Role of Lithium Decoration on Hydrogen Storage”,

J. Mex. Chem. Soc. (2012) 56, 229 (Invited article Professor Jose Luis Gazquez Special Issue).

238) R. Das, P. K. Chattaraj. “A (T–P) Phase Diagram of Hydrogen Storage on (N4C3H)6Li6” J. Phys. Chem. A (2012) 116, 3259.

239)  G. Roymahapatra, S. M. Mandal, W. F. Porto, T. Samanta, S. Giri, J. Dinda, O. L. Franco, P. K. Chattaraj “Pyrazine functionalized Ag(I) and Au(I)-NHC complexes are potential antibacterial agents” Current Medicinal Chemistry (2012) 19 (24), 4184.

240) K. Gupta, S. Giri and P. K. Chattaraj. "Charge based DFT Descriptors for Diels-Alder Reactions" J. Phys. Org. Chem. (2013) 26, 187.

241) A. Chakraborty, S. Bandaru, R. Das, S. Duley, S. Giri, K. Goswami, S. Mondal, S. Pan, S. Sen and P. K. Chattaraj, “Some Novel Molecular Frameworks Involving Representative Elements” Phys. Chem. Chem. Phys., (2012), 14, 14784.

* Published as a cover article.

242) S. Pan, G. Merino and P. K. Chattaraj “Hydrogen Trapping Potential of Some Li - doped Star-like Clusters and Super-alkali Systems” Phys. Chem. Chem. Phys., (2012), 14, 10345

243)  S. Mondal, A. Chakraborty, S. Pan and P. K. Chattaraj, “Designing of some novel molecular templates suitable for hydrogen storage applications: A Theoretical approach” in "Nanoscience & Computational Chemistry: Research Progress" (2012) Eds. E. A. Castro, A. K. Haghi, Andrew Mercader CRC Press, a Taylor & Francis Group.

244)  S. Pan, A. Chakraborty and P. K. Chattaraj, “Modeling of Molecular Materials for Hydrogen Storage Applications : A Theorist's Perspective” in “Application of Nanomaterials” ed. J.N. Govil, (2012), Studium Press LLC, USA.

245) D. Deb, S. Duley, S. Radenkovi?, P. Bultinck, P.K. Chattaraj and M. Bhattacharjee, "Heterotrimetallic Compounds Containing Mo-M-Li [M = K, Rb and Cs] Clusters: Synthesis, Structure, Bonding, Aromaticity and Theoretical Investigations of Li2M2 [M = K and Rb] and Cs4 Rings" Phys. Chem. Chem. Phys., (2012), 14, 15579.

246) S. Mondal, S. Ghosh, and P. K. Chattaraj, "A Molecular Dynamics Study on SI Hydrogen Hydrate" J. Mol. Model, (2013) 19, 2785. (Invited article, Professor Peter Politzer Special Issue).

247) G. Roymahapatra, S. Giri, A. A. Danopoulos, P. K. Chattaraj, A. Mahapatra, V. Bertolasi, J. Dinda, "Pd(II)–N-heterocyclic carbene complexes of 2,6-bis{N-methyl (imidazolium/benzimidazolium)}pyrazinechloride: Synthesis, structure, catalysis and theoretical studies" Inorganica Chimica Acta (2012) 383, 83.

248)  A. Chakraborty, S. Pan and P. K. Chattaraj, "All-Metal Aromaticity and Conceptual DFT" in ‘Collections’ on ‘Recent Advances in Chemical Sciences’ in the memory of Acharya Prafulla Chandra Ray, published by Department of Chemistry, university of Burdwan (2012).

249)  S. Kumar, G. Mani, S. Mondal, and P. K. Chattaraj "Pyrrole-Based New Diphosphines: Pd and Ni Complexes Bearing the PNP Pincer Ligand" Inorg. Chem., (2012), 51, 12527-12539.

250) A. Chakraborty, S. Pan and P. K. Chattaraj, “Biological Activity and Toxicity: A Conceptual DFT Approach” in "Structure and Bonding", eds. M. V. Putz and D. Michael P. Mingos, (2013) 150, 143.

251)  T. Mitra, J. Das, M. Maji, R. Das, P. K. Chattaraj, M. Bhattacharjee and A. Basak "A One-pot Garratt-Braverman Cyclization and Scholl Oxidation Route to Acene-Helicene Hybrids" RSC Advances (2013) 3, 19844.

252) S. Pan, M. Contreras, J. Romero, A. Reyes, G. Merino, and P. K. Chattaraj, "C5Li7+ and O2Li5+ as Noble Gas Trapping Agents" Chem. Eur. J., (2013) 19, 2322.

253) A. Chakraborty, S. Pan and P. K. Chattaraj, “Biological Activity and Toxicity: A Conceptual DFT Approach” in "Structure and Bonding", eds. M. V. Putz and D. Michael P. Mingos, (2013) 150, 143.

254) M. Khatua, D. Chakraborty, and P. K. Chattaraj, "Density Dynamics in Some Quantum Systems" Int. J. Quantum Chem. (2013) 113, 1747.

  1. Published as a cover article.

255) A. Chakraborty, R. Das, and P. K. Chattaraj, "Equalization Principles in Chemistry" ed. T. Chakraborty, (2013) Apple Academic Press distributed by CRC Press, a Taylor & Francis Group.

56) R. Das, S.  Bandaru, V. C D'mello and P. K. Chattaraj, "Effect of Microsolvation on Hydrogen Trapping Potential of Metal Ions" Chem. Phys. (2013) 415, 256.

257) S. Pan, M. Solà, and P. K. Chattaraj, "On the Validity of the Maximum Hardness Principle and the Minimum Electrophilicity Principle during Chemical Reactions", J. Phys. Chem. A, (2013) 117 ,1843.  * Considered by the Editor as one of the top-cited and/or top accessed papers in JPC A, B, C/JPCL from India (2012-16). Also published in the Virtual Issues in JPC on "Physical Chemistry in India", 2017.

258) S. Pan, and P. K. Chattaraj, "Favorable Direction in a Chemical Reaction through the Maximum Hardness Principle", J. Mex. Chem. Soc., (2013) 57, 1.

 259) M. Khatua, and P. K. Chattaraj,"Molecular Reactivity Dynamics in a Confined Environment" Phys. Chem. Chem. Phys. (2013) 15, 5588.

260) S. Mondal, K. Srinivasu, S. Ghosh, and P. K. Chattaraj, "Isomers of C12N12 as Potential Hydrogen Storage Materials and the Effect of The Electric Field Therein" RSC Advances (2013) 3, 6991.

261) S. Pan, S. Jalife, M. Kumar, V. Subramanian, G. Merino, and P. K. Chattaraj, "Structure and Stability of (Ng)nCN3Be3+ Clusters and Comparison with NgBeY0/+ (Ng=Noble Gas and Y=O, S, Se, Te)" ChemPhysChem (2013) 14, 2511.

262) R. Das, A. Chakraborty, S. Pan, and P. K. Chattaraj,"Aromaticity in Polyacenes and Their Structural Analogues" Curr. Org. Chem. (2013) 17, 2831.

263) M. V. Putz, and P. K. Chattaraj, "Electrophilicity Kernel and its Hierarchy through Softness in Conceptual Density Functional Theory" Int. J. Quantum Chem. (2013) 113, 2163.

264) S. Pan, S. Mondal, and P. K. Chattaraj, "Cucurbiturils as Promising Hydrogen Storage Materials: A Case Study of Cucurbit[7]uril" New J. Chem. (2013) 37, 2492.

265) S. Mondal, S. Giri, and P. K. Chattaraj, "Possibility of Having HF Doped Hydrogen Hydrates"      J. Phys. Chem. C, (2013), 117, 11625.

266) J. Gazquez, A. Vela, and P. K. Chattaraj, "Local hardness equalization and the principle of maximum hardness" J. Chem. Phys. (2013) 138, 214103.

267) S. Mondal, S. Giri, and P. K. Chattaraj, "Methane Hydrates and their HF Doped Analogues" Chem. Phys. Lett. (2013) 578, 110.

268) S. Pan, S. Jalife, J. Romero, A. Reyes, G. Merino, and P. K. Chattaraj, "Attractive Xe-Li Interaction in Li-Decorated Clusters" Comp. Theor. Chem. (2013) 1021, 62. (Special issue on Clusters: From Dimers to Nanoparticles)

269) S. Paul, T. Goswami, A. Misra, and P. K. Chattaraj "Concurrent loss of aromaticity and onset of superexchange in Mg3Na2 with an increasing Na - Mg3 distance" Theo. Chem. Acc., (2013) 132, 1391.

270) R. Das, J. L. Vigneresse, and P. K. Chattaraj "Redox and Lewis acid-base activities through an electronegativity-hardness landscape diagram" J. Mol. Model. (2013) 19, 4857.

271) S. Pan, D. Moreno, J. L. Cabellos, J. Romero, A. Reyes, G. Merino, and P. K. Chattaraj "In quest of Strong Be-Ng Bonds among the Neutral Ng-Be Complexes" J. Phys. Chem. A, (2014) 118, 487. (Considered by the Editor as one of the top-cited and/or top accessed papers in JPC A, B, C/JPCL from India (2012-16). Also published in the Virtual Issues in JPC on "Physical Chemistry in India", 2017.)

                * Published as a cover article.

272) B. Annaraj, S. Pan, M. A. Neelakantan, and P. K. Chattaraj "DFT Study on the Ground State and Excited State Intramolecular Proton Transfer of Propargyl Arm Containing Schiff Bases in Solution and Gas Phases" Comp. Theor. Chem. (2014) 1028, 19.

273) M. Khatua, U. Sarkar, and P. K. Chattaraj "Reactivity Dynamics of Confined Atoms in the Presence of an External Magnetic Field" Eur. Phys. J. D, (2014) 68, 22.

274) S. Mondal, and P. K. Chattaraj, "Stability and structural dynamics of Be32- clusters" Chem. Phys. Lett. (2014) 593, 128.

275) S. Pan, A. Gupta, D. R. Roy, R. K. Sharma, V. Subramanian, A. Mitra, and P. K. Chattaraj, "Application of Conceptual Density Functional Theory in Developing QSAR Models and Their Usefulness in the Prediction of Biological Activity and Toxicity of Molecules" in  "Handbook of Research on Chemometrics: QSAR in Medicinal Chemistry (Vol I)" Eds. P. R. Duchowicz, P. M. Sivakumar, A. Mercader, Apple Academic Press, worldwide distributed by CRC Press, a Taylor & Francis Group, (2016), Chapter 6, pp. 184-214.

276) R. Das and P. K. Chattaraj, "Guest-Host Interaction in an Aza Crown Analogue" Int. J. Quantum Chem. (2014) 114, 708.

277) M. Khatua, S. Pan, and P. K. Chattaraj, "Confinement Induced Binding of Noble Gas Atoms" J. Chem. Phys. (2014) 140, 164306.

278) D. Chakraborty, and P. K. Chattaraj, "Quantum Equivalence of a Driven Triple-well Van der Pol

Oscillator: A QTM Study" Chem. Phys. (2014) 438, 7.

279) S. Pan, D. Moreno, J. L. Cabellos, G. Merino, and P. K. Chattaraj, "An ab Initio Study on the Stability of NgnBe2N2, NgnBe3N2, and NgBeSiN2 Clusters (Ng=He-Rn)" ChemPhysChem (2014) 15, 2618.

280) D. Moreno, S. Pan, G. Martínez-Guajardo, L. L. Zeonjuk, R. Islas, E. Osorio, P. K Chattaraj, T. Heine, G. Merino, "B182-: A Quasi-Planar Bowl Member of the Wankel Motor Family" Chem. Commun. (2014) 50, 8140.

281) R. Das and P. K. Chattaraj, "Chemical Reactivity through Structure-Stability Landscape" Int. J. Quantum Chem. (2014) 114, 1421.

  1. Selected as a cover article.

282) J. M. Azpiroz, R. Islas, D. Moreno, S. Pan, P. K. Chattaraj, G. Martínez-Guajardo, J. M. Ugalde, G. Merino, and M. A Fernández Herrera, "Carbo-Cages: A Computational Study" J. Org. Chem. (2014) 79, 5463.

283) P. K. Chattaraj, and D. R. Roy, “Conceptual Density Functional Theory of Chemical Reactivity” in the ebook entitled “Advances in Mathematical Chemistry and Applications, Vol. 1”, Bentham Science Publishers, Sharjah, UAE, 2014.

284) R. Das, A. Chakraborty, S. Pan, and P. K. Chattaraj, ‘A conceptual DFT approach towards all-metal aromaticity and hydrogen storage’ in ‘Handbook of Hydrogen Energy Vol. 2 Hydrogen storage, transmission, transportation and infrastructure’ R. Gupta, A. Basile, N. Veziroglu, Rob Sitton (Eds.) Woodhead Publishing (2014).

285) M. Khatua, S. Pan, and P. K. Chattaraj, "Movement of Ng2 Molecules Confined in a C60 Cage: An ab Initio Molecular Dynamics Study" Chem. Phys. Lett., (2014) 610-611, 351.

286) S. Mondal, and P. K. Chattaraj, "Noble Gas Encapsulation: Clathrate Hydrates and their HF Doped Analogues" Phys. Chem. Chem. Phys., (2014) 16, 17943.

287) S. Jalife, M. Audiffred, R. Islas, S. Escalante, S. Pan, P. K. Chattaraj, and G. Merino, "The inorganic analogues of carbo-benzene" Chem. Phys. Lett. (2014) 610-611, 209.

288) S. Pan, A. Gupta, V. Subramanian, and P. K. Chattaraj, "Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory based Reactivity Descriptors" in "Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment" K. Roy (Ed.) IGI Global publisher, (2017), Chapter 58, pp. 1517-1572.

289) M. Khatua, U. Sarkar, and P. K. Chattaraj, "Reactivity Dynamics of a Confined Molecule in Presence of an External Magnetic Field" Int. J. Quantum Chem. (2015) 115, 144.

290) J.-L. Vigneresse, L. Truche, and P. K. Chattaraj, "Metals (copper) segregation in magmas" Lithos, (2014) 208-209, 462.

291) R. Das and P. K. Chattaraj, "Host-Guest Interactions in ExBox4+"ChemPhysChem (2014) 15, 4108.

292) M. Khatua, S. Pan, and P. K. Chattaraj, "Confinement of (HF)2 in Cn (n=60, 70, 80, 90) Cages" Chem. Phys. Lett. (2014) 616-617, 49.

293) S. Sengupta, M. Khatua, and P. K. Chattaraj, "Bohmian trajectory from the "classical" Schrödinger equation" Chaos, (2014) 24, 043123.

294) S. Pan, A. Gupta, S. Mandal, D. Moreno, G. Merino, and P. K. Chattaraj, "Metastable behavior of Noble Gas inserted Tin and Lead Fluorides" Phys. Chem. Chem. Phys., (2015) 17, 972.

295) D. Chakraborty, and P. K. Chattaraj, "Confinement induced binding in noble gas atoms within a BN-doped carbon nanotube" Chem. Phys. Lett. (2015) 621, 29.

296) T. Goswami, S. Paul, S. Mandal, A. Misra, A. Anoop, and P. K. Chattaraj, "Unique Bonding Pattern and Resulting Bond Stretch Isomerism in Be32-" Int. J. Quantum Chem. (2015) 115, 426.

297) C. Rong, T. Lu, Paul W. Ayers, Pratim K. Chattaraj and Shubin Liu, "Scaling properties of information-theoretic quantities in density functional reactivity theory" Phys. Chem. Chem. Phys., (2015) 17, 4977; (2015), 17, 11110.

298) D. Chakraborty, and P. K. Chattaraj, "In Quest of a Superhalogen Supported Covalent Bond Involving a Noble Gas Atom" J. Phys. Chem. A, (2015) 119, 3064.

299) S. Pan, R. Saha, and P. K. Chattaraj, "Exploring the Nature of Silicon-Noble Gas Bonds in H3SiNgNSi and HSiNgNSi Compounds (Ng = Xe, Rn)" Int. J. Mol. Sci., 2015, 16, 6402.

300) G. Martínez-Guajardo, J. L. Cabellos, A. Díaz-Celaya, S. Pan, R. Islas, P. K. Chattaraj, T. Heine, and G. Merino, "Dynamical behavior of Borospherene: A Nanobubble" Sci. Rep., (2015) 5, 11287.

301)  S. Pan, S. Mandal, and P. K. Chattaraj, "Cucurbit[6]uril: A Possible Host for Noble Gas Atoms" J. Phys. Chem. B, (2015)  119, 10962. (This article is a part of the Biman Bagchi Festschrift special issue).

302)  D. Chakraborty, S. Kar, and P. K. Chattaraj, "Orbital Free DFT versus Single Density Equation: A Perspective through Quantum Domain Behavior of a Classically Chaotic System" Phys. Chem. Chem. Phys., (2015)  17, 31516-31529.

303) D. Chakraborty, and P. K. Chattaraj,"Interaction of BN- and BP- doped Graphene Nanoflakes with Some Representative Neutral Molecules and Anions" Mol. Phys., (2015) 113, 2916. (Invited article in the honour of Professor Sourav Pal on his sixtieth birth anniversary).

304)  R. Saha, S. Pan, G. Merino and P. K. Chattaraj, "A Comparative Study on the Noble Gas binding ability of BeX Clusters (X = SO4, CO3, O)" J. Phys. Chem. A, (2015) 119, 6746.

305)  S. Pan, D. Moreno, S. Ghosh, G. Merino, and P. K. Chattaraj, "Structure and Stability of Noble Gas bound EX3+ Compounds (E = C, Ge, Sn, Pb; X = H, F, Cl, Br)" J. Comp. Chem. (2015) 37, 226–236 (Special issue in memory of Late Paul von Ragué Schleyer).

306)  S. Mondal, S. Pan, D. Deb, S. Giri, S. Duley, S. Radenkovi?, D. L. Cooper, P. Bultinck, A. Anoop, M. Bhattacharjee, and P. K. Chattaraj “3D networks containing rectangular Sr4 and Ba4 units: Synthesis, structure, bonding and potential application for Ne gas separation” Int. J. Quantum Chem., (2015) 115, 1501. (Published as a cover article)

307)  S. Pan, R. Saha, and P. K. Chattaraj, “On the Stability of Noble Gas bound 1-Tris(pyrazolyl)borate Beryllium and Magnesium Complexes” New J. Chem., (2015) 39, 6778.

308) A. Morales-Bayuelo,   S. Pan,   J. Caballero and   P. K. Chattaraj "Analyzing Torquoselectivity in Electrocyclic Ring Opening Reactions of trans-3,4-Dimethylcyclobutene and 3-Formylcyclobutene through Electronic Structure Principles" Phys. Chem. Chem. Phys. 2015, 17, 23104.

309) S. Pan, A. Gupta, R. Saha, G. Merino and P. K. Chattaraj  "A Coupled-Cluster Study on the Noble Gas binding Ability of Metal Cyanides versus Metal Halides (Metal = Cu, Ag, Au)" J. Comp. Chem., (2015) 36, 2168. 

310) S. Mondal, M. Ghara, and P. K. Chattaraj "Hydrogen Trapping Potential of (HF)m (m=1-8) and (H2O)n (n=1-10) Clusters", Comp. Theor. Chem. (2015) 1071, 18.

311) S. Kar, R. Carbó-Dorca and P. K. Chattaraj "Fermi accelerator: A new insight from quantum theory of motion", Int. J. Quant. Chem. (2015), 115, 1738.

312) A. Vargas-Caamal, S. Pan, F. Ortiz-Chi, J. L. Cabellos, R. A. Boto, J. Contreras-Garcia, A. Restrepo, P. K. Chattaraj and G. Merino "How Strong are the Metallocene-Metallocene Interactions? Case of Ferrocene, Ruthenocene, and Osmocene", Phys. Chem. Chem. Phys., (2015) 18, 550-556.

313) S. Pan, R. Saha, S. Mandal and P. K. Chattaraj "σ-Aromatic cyclic M3+ (M = Cu, Ag, Au) clusters and their complexation with dimethyl imidazol-2-ylidene, pyridine, isoxazole, furan, noble gases and carbon monoxide" Phys. Chem. Chem. Phys., (2015) 18, 11661-11676. (Invited article, Special Issue on "Electron delocalization and aromaticity: 150 years of the Kekulé benzene structure")

314) S. Mandal, S. Nandi, A. Anoop and P. K. Chattaraj "Viability of Aromatic All-Pnictogen Anions" Phys. Chem. Chem. Phys., (2015) 11738-11745. (Invited article, Special Issue on "Electron delocalization and aromaticity: 150 years of the Kekulé benzene structure")

315) S. Pan, R. Saha, A. Kumar, A. Gupta, G. Merino, and P. K. Chattaraj "A Noble Interaction: An Assessment of Noble Gas Binding Ability of Metal Oxides (Metal = Cu, Ag, Au)" Int. J. Quantum Chem., (2016) 16, 1016–1024.

316) L. Liu, D. Moreno, E. Osorio, A. Castro, S. Pan, P. K. Chattaraj, T. Heine and G. Merino "Structure and Bonding of IrB12-: Converting a Rigid Boron B12 Platelet to a Wankel Motor" RSC Adv., (2016) 6, 27177–27182.

317) D. Chakraborty, S. Pan and P. K. Chattaraj “Encapsulation of small gas molecules and rare gas atoms inside the octa acid cavitand” Theor. Chem. Acc., (2016) 135(5), 1-18.

318) S. Kar and P. K. Chattaraj "Solution of the “Classical” Schrödinger equation for a driven symmetric triple well: A comparison with its classical counterpart" Int. J. Quant. Chem.  (2016), 116, 1224–1243.

319) M. Ghara. S. Pan, A. Kumar, G. Merino and P. K. Chattaraj "Structure, Stability, and Nature of Bonding in Carbon Monoxide bound EX3+ Complexes (E = Group 14 element; X = H, F, Cl, Br, I)" J. Comp. Chem., (2016) 37, 2202–2211.

320) D. Chakraborty and P. K. Chattaraj "Optical Response and Gas Sequestration Properties of Metal Cluster Supported Graphene Nanoflakes" Phys. Chem. Chem. Phys., (2016) 18, 18811-18827.

321) M. Ghara. S. Pan, A. Kumar, J. Deb, U Sarkar and P. K. Chattaraj "A computational study on structure, stability and bonding in Noble Gas bound metal Nitrates, Sulfates and Carbonates (Metal = Cu, Ag, Au)" J. Chem. Sci., (2016) 128, 1537–1548. (Invited article, Special Issue on "Chemical Bonding")

322) S. Pan, R. Saha, S. Mandal, S. Mondal, A. Gupta, H. M. Fernández, G. Merino and P. K. Chattaraj "Selectivity in Gas Adsorption by Molecular Cucurbit[6]uril" J. Phys. Chem. C, (2016) 120, 13911–13921.

323) R. Saha, S. Pan, S. Mandal, M. Orozco, G. Merino and P. K. Chattaraj "Noble gas supported B3+ cluster: formation of strong covalent noble gas–boron bonds" RSC Adv., (2016) 6, 78611-78620.

324) A. Ghosh, S. Mandal, P. K. Chattaraj and P. Banerjee "Ring Expansion of Donor–Acceptor Cyclopropane via Substituent Controlled Selective N-transfer of Oxaziridine: Synthetic and Mechanistic Insights." Org. Lett., (2016) 18, 4940-4943.

325) S. Pan, M. Ghara. S. Ghosh and P. K. Chattaraj "Noble Gas Bound Beryllium Chromate and Beryllium Hydrogen Phosphate: A Comparison with Noble Gas Bound Beryllium Oxide." RSC Adv., (2016) 6, 92786-92794.

326) D. Chakraborty and P. K. Chattaraj "Possible Sequestration of Polar Gas Molecules by Superhalogen Supported Aluminium Nitride Nanoflakes" J. Mol. Model., (2016) 22, 271. (Invited article, Special Issue in honor of Henry Chermette)

327) G. Jana, R. Saha, S. Pan, A. Kumar, G. Merino and P. K. Chattaraj "Noble Gas Binding Ability of Metal-bipyridine Monocationic Complexes (Metal = Cu, Ag, Au): A Computational Study" ChemistrySelect, (2016) 18, 5842-5849.

328) R. Saha, S. Pan, and P. K. Chattaraj, "Statistical Significance of the Maximum Hardness Principle Applied to Some Selected Chemical Reactions" Molecules, (2016) 21, 1477. (Invited article, Special Issue on "Density Functional Theory and Reactivity Indices: Applications in Organic Chemical Reactivity")

329) D. Chakraborty and P. K. Chattaraj "Sequestration and Activation of Small Gas Molecules on BN-Flakes and the Effect of Various Metal Oxide Molecules therein" J. Phys. Chem. C, (2016) 120, 27782-27799.

330) R. Saha, S. Pan, G. Frenking, P. K. Chattaraj and G. Merino "The Strongest CO Binding and the Largest C-O Stretching Frequency" Phys. Chem. Chem. Phys., (2017) 19, 2286-2293.

331) S. Pan, R. Saha, A. Gupta and P. K. Chattaraj "Modeling of 1-D Nanowires and Analyzing Their Hydrogen and Noble Gas Binding Ability" J. Chem. Sci., (2017) 129, 849–858. (Invited article, Special Issue in honor of the late Prof. Charusita Chakravarty)

332) S. Pan, R. Saha, E. Osorio, P. K. Chattaraj, G. Frenking and G. Merino "Ligand Supported E3 Clusters (E = Si ? Sn)" Chem. Eur. J., (2017) 23, 7463 –7473.

          * Cover article. Also considered  as a "Very important paper".

333) R. Saha, S. Kar, S. Pan, G. Martínez-Guajardo, G. Merino and P. K. Chattaraj "A Spinning Umbrella: Carbon Monoxide and Dinitrogen Bound MB12– Clusters (M = Co, Rh, Ir)" J. Phys. Chem. A, (2017) 121, 2971–2979.

334) R. Saha, S. Pan and P. K. Chattaraj "NgMCp+: Noble Gas Bound Half-Sandwich Complexes (Ng = He-Rn, M = Be-Ba, Cp = η5-C5H5)" J. Phys. Chem. A, (2017) 121, 3526–3539.

335) G. Jana, S. Pan and P. K. Chattaraj "Binding of Small Gas Molecules by Metal–Bipyridyl Monocationic Complexes (Metal = Cu, Ag, Au) and Possible Bond Activations Therein" J. Phys. Chem. A, (2017) 121, 3803–3817.

336) M. Homray, A. Misra and P. K. Chattaraj "Aromaticity in the light of magnetic criterion" Curr. Org. Chem. (2017) 21, 1. (Special Issue on “Sustainable Organic and Hybrid Nanomaterials: From Structure to Functions”)

337) D. Chakraborty, R. Das and P. K. Chattaraj "Does Confinement Always Lead to Thermodynamically and/or Kinetically Favorable Reactions?: A Case Study using Diels-Alder Reactions within ExBox+4 and CB[7]" ChemPhysChem, (2017) 18, 2162-2170.

* Considered by the Editor as one of the best manuscripts in the issue and is published as a cover   (front) article

338) D. Yu, C. Rong, T. Lu, P. K. Chattaraj, F. De Proft and S. Liu "Aromaticity and antiaromaticity of substituted fulvene derivatives: Perspective from information-theoretic approach in density functional reactivity theory" Phys. Chem. Chem. Phys., (2017) 19,18635-18645.

339) G. Jana, S. Pan, G. Merino and P. K. Chattaraj "MNgCCH (M = Cu, Ag, Au; Ng = Xe, Rn): The First Set of Compounds with M-Ng-C Bonding Motif" J. Phys. Chem. A, (2017) 121, 6491-6499.

340) D. Chakraborty, R. Das and P. K. Chattaraj "Change in Optoelectronic Properties of ExBox+4 on Functionalization and Guest Encapsulation" Phys. Chem. Chem. Phys., (2017) 19, 23373-23385.

341) S. Pan, G. Jana, A. Gupta, G. Merino and P. K. Chattaraj "Endohedral Gas Adsorption by Cucurbit[7]uril: A Theoretical Study" Phys. Chem. Chem. Phys., (2017) 19, 24448-24452.

342) D. Chakraborty and P. K. Chattaraj "Effect of Functionalization of Boron Nitride Flakes by Main Group Metal Clusters on their Optoelectronic Properties" J. Phys. Condens. Matter, (2017) 29, 425201.

343) V. Sharma, D. De, R. Saha, R. Das, P. K. Chattaraj and P. K. Bharadwaj, "A Cu(II)-MOF Capable of Fixing CO2 From Air and Showing High Capacity H2 and CO2 Adsorption" Chem. Commun. (2017), 53, 13371-13374.

344) R. Miranda-Quintana, P. K. Chattaraj and P. Ayers "Finite temperature grand canonical ensemble study of the minimum electrophilicity principle" J. Chem. Phys. (2017) 147, 124103.

345) R. Saha, B. Mandal and P. K. Chattaraj "HNgBeF3 (Ng = Ar - Rn): Superhalogen Supported Noble Gas Insertion Compounds" Int. J. Quantum Chem. (2018) 118, e25499D.

346) D. Chakraborty and P. K. Chattaraj "Reactions Involving Some Gas Molecules through Sequestration on Al12Be Cluster: An Electron Density Based Study" J. Comp. Chem., (2018) 39, 535-545.

347) D. Chakraborty and P. K. Chattaraj "Host-Guest Interactions between Octa Acid and Cations/Nucleobases" J. Comp. Chem., (2018)  39, 161-175.

348) S. Kar and P. K. Chattaraj "Tunneling   and      Quantum         Localization    in            Chaos-driven Symmetric       Triple Well Potential: An Approach using Quantum Theory of Motion" Int. J. Quantum Chem. (2018) 118, e25531.

349) M. Ghara and P. K. Chattaraj "Bonding and Reactivity in RB-AsR systems (R= H, F, OH, CH3, CMe3, CF3, SiF3 and BO): Substituent Effects" Acta Physico-Chimica Sinica, (2018) 34 (2), 201-207. (Invited article, Special Issue on "Chemical Concepts from Density Functional Theory")

350) D. Chakraborty and P. K. Chattaraj "Confinement Induced Thermodynamic and Kinetic Facilitation of Some Diels-Alder Reactions Inside a CB[7] Cavitand"        J. Comp. Chem., (2018) 39, 151–160.

351) S. Mondal, T. Goswami, G. Jana, A. Misra and P. K. Chattaraj "A Possible Reason Behind the Initial Formation of Pentagonal Dodecahedron Cavities in sI-Methane Hydrate Nucleation: A DFT Study" Chem. Phys. Lett. (2018) 691, 415-420.

      * The Editor has considered this paper to be a significant contribution to the field

352) G. Jana, S. Pan, E. Ravell, X. Zarate, E. Osorio, G. Merino and P. K. Chattaraj "Stable NCNgNSi (Ng = Kr, Xe, Rn) Compounds with Covalently Bound C-Ng-N Unit: Possible Isomerization of NCNSi through the Release of the Noble Gas Atom" Chem. Eur. J., (2018), 24, 2879-2887.

    * Published as a "Frontispiece". Also considered as a "Hot Paper".

353) S. Pan, S. Kar, R. Saha, E. Osorio, X. Zarate, L. Zhao, G. Merino and P. K. Chattaraj "Boron Nanowheel with an Axle Containing Noble Gas Atoms: Viable Noble Gas bound MB10- Clusters (M = Nb, Ta)" Chem. Eur. J., (2018), 24, 3590-3598.

      * Considered as a "Very important paper".

354)  S. Pan, M. Ghara, S. Kar, X. Zarate, G. Merino and P. K. Chattaraj "Noble Gas Encapsulated B40 Cage" Phys. Chem. Chem. Phys., (2018), 20, 1953 - 1963.

355)  D. Chakraborty and P. K. Chattaraj "Kinetic Stability of Noble Gas Atoms Within Single-Walled AlN and GaN Nanotubes" in "Theoretical and Quantum Chemistry at the Dawn of the 21st Century" Eds. R. Carbó-Dorca, T. Chakraborty, Apple Academic Press, worldwide distributed by CRC Press, a Taylor & Francis Group, (2018), Chapter 11, pp. 301-324.

356)  R. Saha, S. Pan and P. K. Chattaraj "Hydrogen Storage in All-metal and Non-metal Aromatic Clusters" in "Emerging Materials for Energy Conversion and Storage" Eds. K. Y. Cheong, G. Impellizzeri, M. A. Fraga, Elsevier, (2018)

357)  M. Ghara and P. K. Chattaraj "Fixation of nitrous oxide (N2O) by 1, 4, 2, 5?diazadiborinine: A DFT study" Int. J. Quantum Chem., (2018) e25593.

358)  S. Pan, J. L. Cabellos, M. Orozco, G. Merino, L. Zhao and P. K. Chattaraj "Planar Pentacoordinate Carbon in CGa5+ Derivatives" Phys. Chem. Chem. Phys.,, (2018) 20, 12350-12355.

359)  T. Tsuneda, R. Singh, and P. K. Chattaraj "Diagram for comprehensive molecular orbital-based chemical reaction analyses: reactive orbital energy diagram" Phys. Chem. Chem. Phys., (2018) 20, 14211-14222

360)  P. Mitikiri, G. Jana, S. Sural and P. K. Chattaraj, "A Machine Learning Technique towards Generating Minimum Energy Structures of Small Boron Clusters" Int. J. Quantum Chem., (2018) 118, 25672.

361)  G. Jana, S. Pan, E. Osorio, L. Zhao, G. Merino and P. K. Chattaraj, "Cyanide-Isocyanide Isomerization: Stability and Bonding in Noble Gas Inserted Metal Cyanides (Metal = Cu, Ag, Au)" Phys. Chem. Chem. Phys., (2018) 20, 18491 - 18502.

362)  M. Ghara, D. Chakraborty and P. K. Chattaraj, "Confinement Induced Catalytic Activity in a Diels-Alder Reaction; Comparison Among Various CB[n], n=6-8, Cavitands." J Mol. Model. (2018) 24, 228.

363)  R. Saha, V. Sharma, D. De, P. K. Bharadwaj and P. K. Chattaraj, "A (T-P) Phase Diagram for the Adsorption/Desorption of Carbon Dioxide and Hydrogen in a Cu(II)-MOF" Polyhedron (2018) 153, 254-260. (Invited article, Special Issue on "Metal-Organic Frameworks") (Highlighted in Science Trends as, R. Saha, P. K. Bharadwaj and P. K. Chattaraj, "How To Store Hydrogen, A Possible Future Fuel To Tackle The Energy Crisis And Environmental Pollution." DOI: 10.31988/SciTrends.31810)

364)  A. Majumder, M. Ghara and P. K. Chattaraj, "Exohedral Complexation of B39- with ECp*+ Half-sandwich Complexes (E=Si, Ge, Sn, Pb): A DFT Study" Comp. Theo. Chem. (2018) 1140, 49-55.

365) A. Morales-Bayuelo, J. Sánchez-Márquez, G. Jana and P. K. Chattaraj "Analyzing Torquoselectivity in a Series of Unusual Ring-Opening Reactions through Bond Reactivity Indices and the Adaptive Natural Density Partitioning method" Int. J. Quantum Chem. (2018) 118, e25778.

366)  G. Jana, S. Pan, G. Merino and P. K. Chattaraj "Noble Gas Inserted Metal Acetylides (Metal = Cu, Ag, Au)." J. Phys. Chem. A, (2018) 122, 7391-7401.

367)  M. Ghara and P. K. Chattaraj, "A DFT Study on Trapping of Nitric Oxide by 1,3,2,5-Diazadiborinine, A Frustrated Lewis Pair." J. Ind. Chem. Soc. (2018) 95, 1019-1024. (Invited Article, RA2M Special Issue.)

368) R. Saha, S. Pan and P. K. Chattaraj, "Stabilization of Boron-Boron Triple Bonds by Mesoionic Carbenes." ACS Omega, (2018) 3, 13720-13730.

369) R. Saha and P. K. Chattaraj, "Activation of Small Molecules (H2, CO2, N2O, CH4, and C6H6) by a Porphyrinoid-Based Dimagnesium(I) Complex, an Electride" ACS Omega, (2018) 3, 17199–17211.

370) G. Jana, R. Pal and P. K. Chattaraj, "Hydrogen Storage in Lithium Adsorbed and Polylithiated (OLi2) Heteroatom (B, N) Modified (2, 2) γ-Graphyne Nanotube and Its CO Sensing Potential: A Computational Study." J. Indian Chem. Soc., (2018) 95, 1457-1464. (Invited article, Special Convention Issue, Acharya P. C. Ray Memorial Lecture)

371) G. Jana, S. Pan, P. L. Rodríguez-Kessler, G. Merino and P. K. Chattaraj "Adsorption of Molecular Hydrogen on Lithium-Phosphorus Double-Helices." J. Phys. Chem. C, (2018) 122, 27941–27946.

372) R. Pal, G. Jana, S. Sural and P. K. Chattaraj "Hydrophobicity versus Electrophilicity: A New Protocol toward Quantitative Structure–Toxicity Relationship" Chem. Biol. Drug. Des., (2019), 93, 1083-1095 (Invited article, Special Issue on ‘Tools and protocols in chemical biology’)

373)  M. Ghara and P. K. Chattaraj, "A Computational Study on Hydrogenation of CO2, Catalyzed by a Bridged B/N Frustrated Lewis Pair." Struct. Chem., (2019), 30, 1067–1077.

374)  S. Pan, G. Jana, G. Merino and P. K. Chattaraj "Noble-Noble Strong Union: Gold at its Best to Make a Bond with a Noble Gas Atom" ChemistryOpen, (2019), 8, 173–187.

375)  R. Dutta, G. Jana, D. Mondal, A. Pyne, S. Sil, P. K.Chattaraj and N. Sarkar "The role of viscosity on various dynamical processes of different fluorophores in ionic liquid-cosolvent mixtures: A femtosecond fluorescence upconversion study" Photochem. Photobiol. Sci., (2019), 18, 1359-1372.

376)  M. Homray, S. Mondal, A. Misra and Pratim K. Chattaraj "Bond stretch isomerism in Be32− driven by Renner-Teller effect" Phys. Chem. Chem. Phys., (2019), 21, 7996-8003.

377)  D. Chakraborty and P. K. Chattaraj, "Bonding, Reactivity and Dynamics in Confined Systems" J. Phys. Chem. A, (2019), 123, 4513-4531.

*Invited Feature article

 *Editor’s choice article

 *Cover article

 *Most read article

* Highly cited impactful article (ACS Publications Team)

* One of the popular top access ACS journal articles (ACS Editors)

 

378)  A. Kumar, R. Ananthakrishnan, G. Jana, P. K. Chattaraj, S. Nayak and S. K. Ghosh, "An Intramolecular Charge TransferInduced Fluorescent Chemosensor for Selective Detection of Mercury(II) and its Self-Turn-On Inside Live Cells at Physiological pH" ChemistrySelect, (2019), 4, 1–11.

379)  R. Saha, S. Pan, G. Merino and P. K. Chattaraj "Unprecedented Bonding Situation in Viable E2(NHBMe)2 (E = Be, Mg; NHBMe = (HCNMe)2B) Complexes: Neutral E2 Forms a Single E-E Covalent Bond" Angew. Chem. Int. Ed., (2019), 58, 8372–8377; Angew. Chem., (2019), 131, 8460-8465.

380)  G. Jana, R. Jha, S. Pan and P. K. Chattaraj "Microsolvation of Lithium–Phosphorus Double Helix: a DFT Study" Theo. Chem. Acc., (2019) (Topical collections: 11th Congress on Electronic Structure: Principles and Applications (ESPA-2018), Invited article), 138, 75.

381)  G. Jana, A. Mitra, S. Pan, S. Sural and P. K. Chattaraj "Modified Particle Swarm Optimization Algorithms for the Generation of Stable Structures of Carbon Clusters, Cn (n = 3-6, 10)" Front. Chem., (2019) 7, 485,  Special Issue on, “Application of Optimization Algorithms in Chemistry”, Invited article. Also published as a chapter in the eBook : pp. 7-19, Marques, J. M. C., Martinez-Nunez, E., Hase, W. L., eds. (2020). Application of Optimization Algorithms in Chemistry. Lausanne: Frontiers Media SA. doi: 10.3389/978-2-88963-710-2.

382)  J. Wu, D. Yu, S. Liu, C.Rong, A.-G. Zhong, P. K. Chattaraj and S. Liu "Is It Possible to Determine Oxidation States for Atoms in Molecules Using Density-Based Quantities? An Information-Theoretic Approach and Conceptual Density Functional Theory Study" J. Phys. Chem. A, (2019)  31, 6751-6760 (Invited article, P. Geerlings Festschrift).

383) B. Samanta, A. De, G. Jana, P. K. Chattaraj, N. Ganguly, and M. Gomez-Rodriguez. "Nevae: A deep generative model for molecular graphs" Proceedings of the AAAI Conference on Artificial Intelligence, (2019) 33(01), 1110-1117.

384) R. Saha, G. Jana, S. Pan, G. Merino and P. K. Chattaraj, “How Far Can One Push The Noble Gases Towards Bonding?: A Personal Account”, Molecules, (2019) 24, 2933, Special issue on, "The Molecular Electron Density Theory in Organic Chemistry", (Invited article).
385)  P. Mondal, G. Jana, P. Behera, P. K. Chattaraj and N. Singha “A New Healable Polymer Material based on Ultrafast Diels-Alder ‘Click’ Chemistry using Triazolinedione and Fluorescent Anthracyl Derivatives; A Mechanistic Approach” , Polym. Chem., (2019) 10, 5070-5079

386)  M. Ghara, S. Pan and P. K. Chattaraj "A Theoretical Investigation on Boron-Ligand Cooperation to Activate Molecular Hydrogen by a Frustrated Lewis Pair and Subsequent Reduction of Carbon dioxide", Phys. Chem. Chem. Phys., (2019), 21, 21267-21277.

*PCCP Hot article

387)  R. Saha, P. Das and P. K. Chattaraj "A Complex Containing Four Magnesium Atoms and Two Mg?Mg Bonds Behaving as an Electride", Eur. J. Inorg. Chem., (2019) ,38,4105-4111.
388) M. Ghara, S. Pan  and P. K. Chattaraj "Donor-Acceptor vs Electron-Shared Bonding: Triatomic SinC3-n (n≤3) Clusters Stabilized by Cyclic Alkyl(amino) Carbene", J. Phys. Chem. A (2019) 23, 10764-10771(Invited article, P. Geerlings Festschrift).

.

389) B. Wang, C. Rong, P. K. Chattaraj and S. Liu "A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge", Theor. Chem. Acc., (2019), 138, 124.

390) De, B. Samanta, G. Jana, V. Gomez Cerda, P. K. Chattaraj, N. Ganguly and M. Gomez-Rodriguez "NEVAE: A Deep Generative Model for Molecular Graphs”, J. Mach. Learn. Res., (2020), 21, 4556-4588.

391) R. Pal, G. Pal, G. Jana and P. K. Chattaraj “An in Silico QSAR Model Study Using Electrophilicity as a Possible Descriptor against T. brucei”, Int. J. Chemoinformatics Chem. Eng., Invited article, (2019) 8, 57-68.

392) P. Geerlings, E. Chamorro, P. K. Chattaraj, F. De Proft, J. L. Gazquez, S. Liu, C. Morell, A. Toro-Labbé, A. Vela and P. Ayers “Conceptual Density Functional Theory: Status, Prospects, Issues”, Theor. Chem. Acct. (2020) 139, 36

393) R. Saha, S. Pan, P.K. Chattaraj and G. Merino “Filling the void: controlled donor–acceptor interaction facilitates the formation of an M–M single bond in the zero oxidation state of M (M = Zn, Cd, Hg)”, Dalton Trans., (2020), 49, 1056-1064.

* Selected as a Hot article

394) G. Jana, R. Pal, S. Sural and P. K. Chattaraj, “Quantitative Structure - Toxicity Relationship: An “In Silico Study” using Electrophilicity and Hydrophobicity as Descriptors”, Int. J. Quantum Chem. (2020), 120, e26097

*Selected as a cover article

395) Mitra, G. Jana, P. Agrawal, S. Sural and P. K. Chattaraj "Integrating firefly algorithm with density functional theory for global optimization of Al42− clusters", Theor. Chem. Acc., (2020), 139, 32.

396) M. Gupta, N. Chatterjee, D. De, R. Saha, P. K. Chattaraj, C. L. Oliver and P. K. Bharadwaj "Metal–Organic Frameworks of Cu(II) Constructed from Functionalized Ligands for High Capacity H2 and CO2 Gas Adsorption and Catalytic Studies", Inorg. Chem., (2020), 59, 1810-1822.

397) V. Sharma, D. De, R. Saha, P. K. Chattaraj and P. K. Bharadwaj "Flexibility Induced Encapsulation of Ultrafine Palladium Nanoparticles into Organic Cages for Tsuji-Trost Allylation", ACS Appl. Mater. Interfaces, (2020), 12, 8539-8546

398) S. Chand, A. Pal, R. Saha, P. Das, R. Sahoo, P.K. Chattaraj and M.C. Das “Two Closely Related Zn(II)-MOFs for Their Large Difference in CO2 Uptake Capacities and Selective CO2 Sorption”, Inorg. Chem., (2020), 59, 7056-7066.

399) R. Pal, G. Jana and P. K. Chattaraj "Ligand stabilized transient “MNC” and its influence on MNC→MCN Isomerization Process: A Computational Study (M = Cu, Ag, and Au)", Theor. Chem. Acct. (2020) 139, 15.

400) G. Jana, R. Pal, S. Mondal and P. K. Chattaraj.  “Do the Ni binding modes on C12N12 cluster influence its H2 trapping capability?”, Invited article, Adv. Mat. Lett., (2020), Vol. 11, Special Anniversary Issue

401) P. Das, R. Saha and P.K. Chattaraj, “Encapsulation of Mg2 inside a C60 Cage Forms an Electride”, J. Comp. Chem., (2020), 41, 1645-1653

402) A. Morales-Bayuelo, J.  Sánchez-Márquez, G.  Jana and P. K. Chattaraj, “A conceptual DFT analysis of the plausible mechanism of some pericyclic reactions”, Struct. Chem., (2020), 31, 1745-1756       

403) S. Mandal, A. Mandal, G. Jana, S. Mallik, S. Roy, A. Ghosh, P.K. Chattaraj and D. Goswami, "Low operating voltage organic field-effect transistors with gelatin as a moisture-induced ionic dielectric layer: the issues of high carrier mobility", ACS Appl. Mater. Interfaces, (2020), 12, 19727-19736

404) M. Ghara, S. Giri and P.K. Chattaraj, "Cycloaddition Reaction between H2/ C=CHR (R = H, CN, CH3) and a Cyclic P/B Frustrated Lewis Pair: A DFT Study", J. Phys. Chem. A, (2020), 124, 4455-4462

405) G. Jana, R. Pal, S. Sural and  P. K. Chattaraj, “Quantitative Structure-Toxicity Relationship Models Based on Hydrophobicity and Electrophilicity”, in “Ecotoxicological QSARs”,(Ed.) Kunal Roy, Springer-Nature, New York, (2020), 661-679

406) P. W. Ayers, P. K. Chattaraj, F. DeProft and A. Toro-Labbe, “Tribute to Paul Geerlings”, J. Phys. Chem. A, (2020), 124, 5061-5062

407) M. Li, X. He, B. Wang, D. Zhao, C. Rong, P. K Chattaraj and S.Liu, “Changes in Structure and Reactivity of Ng2 Encapsulated in Fullerenes: A Density Functional Theory Study”,  Front. Chem., (2020), 8, 566

408) M. Ghara and P. K. Chattaraj, “Noble Gas Binding Ability of an Au(I) cation Stabilized by a Frustrated Lewis Pair: A DFT Study”, Front. Chem., (2020), 8, 616

409) G. Jana and P. K. Chattaraj, “Effect of Substitution on the Bonding in He Dimer Confined within Dodecahedrane: A Computational Study”, J. Comp. Chem., (2020), 41, 2398-2405

410) P. Das and P. K. Chattaraj, “Electride Characteristics of Some Binuclear Sandwich Complexes of Alkaline Earth Metals, M2(η5-L)2 (M= Be, Mg; L= C5H5-, N5-, P5-, As5-)", J. Phys. Chem. A, (2020), 124, 9801-9810

411) P. Mondal, G. Jana, P. K. Behera, P. K. Chattaraj and N. K. Singha, “Fast “ES-Click” Reaction Involving Furfuryl and Triazolinedione Functionalities toward Designing a Healable Polymethacrylate”, Macromolecules, (2020), 53, 8313-8323

412) X. He, D. Yu, J. Wu, B. Wang, C. Rong, P. K. Chattaraj and S. Liu ,“Towards Understanding Metal Aromaticity in Different Spin States: A Density Functional Theory and Information-Theoretic Approach Analysis”, Chem. Phys. Lett., (2020), 761, 138065

* The Editor has considered this paper to be a significant contribution to the field

413) S. Pan, G. Jana, R. Saha, L. Zhao and P. K. Chattaraj, “Intriguing Structural, Bonding and Reactivity Features in Some Beryllium Containing Complexes”, Phys. Chem. Chem. Phys., (2020), 22, 27476-27495

* Invited Perspective article

* Cover article

414) M. Ghara and P.K. Chattaraj “Can a decrease in anti-aromaticity increase the dihydrogen activation ability of a frustrated phosphorous/borane Lewis pair?: a DFT study”, Theor. Chem. Acct. (Invited article, R. Carbo-Dorca special issue ) (2020), 139, 183

415) S.  R. Nambiar, G.Jana and P.K. Chattaraj, “Can Superalkalis and Superhalogens Improve the Efficacy of Redox Reactions?”, Chem. Phys. Lett. (2021), 762, 138131

* The Editor has considered this paper to be a significant contribution to the field

* Cover article

416) D. Roy and P. K. Chattaraj, “Conceptual DFT and Aromaticity”, in "Aromaticity: Modern Computational Methods and Applications", (Ed.) I. Fernández, (2021), Ch. 9, 285-319, Elsevier

417) R. Pal and P. K. Chattaraj, “Chemical Reactivity from a Conceptual Density Functional Theory Perspective”, Invited article, special Inaugural issue, Elsevier, J. Indian Chem. Soc., (2021), 98, 100008

418) U.  Sarkar and P. K. Chattaraj, “Reactivity Dynamics”, J. Phys. Chem. A, (2021), 125, 2051-2060

* Invited Perspective article

419) R. Jha, S. Giri, P. K. Chattaraj, “Does Confinement alter the Ionization energy and Electron affinity of Atoms?”, Invited article, Special issue on “Atoms and Molecules in a Confined Environment”, Eur. Phys. J. D, (2021), 75, 88

420) R. Pal and P. K. Chattaraj, “Biological activity, physical properties and toxicity - A number counting and reactivity based analysis”, Invited article, Intl. J. Quant. Struct. Prop. Rel. (2021), 6, 5-34.

421) G. Jana, H. Mondal and P. K. Chattaraj, “H2 adsorption by noble gas insertion compounds: A computational study”, Invited article, Prof. D. C. Mukherjee special issue, J. Indian Chem. Soc., (2021), 98, 100060.

422) P. Das and P. K. Chattaraj, “Comparison Between Electride Characteristics of Li3@B40 and Li3@C60”, Invited article, Front. Chem., (2021), 9, 638581.

*Also published as a chapter in the eBook: S. Roy, S. Krishnamurty, W. Schöfberger, eds. “Celebrating the Work of Prof. Sourav Pal: Computational Approaches in Catalysis”, (2022), pp. 16-25, Lausanne: Frontiers Media SA. doi: 10.3389/978-2-88976-210-1

423) A. Mitra, G. Jana, R. Pal, P. Gaikwad, S. Sural and P. K. Chattaraj, “Determination of Stable Structure of a Cluster using Convolutional Neural Network and Particle Swarm Optimization”, Invited article, R. Carbo-Dorca special issue, Theor. Chem. Acct. (2021), 140, 30

424) D. Chakraborty and P. K. Chattaraj, “Conceptual Density Functional Theory based Electronic Structure Principles”, Invited Review article, Chem. Sci., (2021), 12, 6264-6279-

*(Selected as among the Most popular 2021 physical and theoretical chemistry articles, 2021 in Chemical Science)

425) S. Pan, G. Merino and P. K. Chattaraj (Eds.) “Changing the Perspective of the Noble Gas Reactivity”. Front. Chem., (2021), 9, 658318.

426) S. Kaya, P. K. Chattaraj and G. Serdaro?lu, “Two Empirical Formulae for Estimating Standard Entropy of Inorganic Ionic Solids and a Possible Connection between Two Associated Electronic Structure Principles”, Polyhedron, (2021), 115207.

427) H. Mondal, M. Ghara and P. K. Chattaraj “A Computational Investigation of the Activation of Allene (H2C=C=CHR; R = H, CH3, CN) by a Frustrated Phosphorous/Boron Lewis Pair”, Chem. Phys. Lett., (2021), 774, 138623

* The Editor has considered this paper to be a significant contribution to the field

428) P. Das and P. K. Chattaraj, “Electride Characteristics of M2(h5-E5)2 (M= Be, Mg; E= Sb5-)”, Struct. Chem., (2021), 32, 2107-2114

429) C. Guo, X. He, C. Rong, T. Lu, S. Liu, P. K. Chattaraj, “Local Temperature as a Chemical Reactivity Descriptor" , J.  Phys. Chem. Lett., (2021), 12, 5623-5630

* Cover article

430) R. Pal and P. K. Chattaraj, “Possible Effect of Fluxionality of a Cavitand on its Catalytic Activity through Confinement”, Phys. Chem. Chem. Phys., (2021), 23, 15817-15834

* Perspective article

* Cover article

431) P. Das and P. K. Chattaraj,  “Substituent Effects on Electride Characteristics of Mg2(η5-C5H5)2: A Theoretical Study”, J. Phys. Chem. A, (2021), 125, 6207-6220

* Published as part of The Journal of Physical Chemistry virtual special issue “125 Years of The Journal of Physical Chemistry”.

432) R. Pal, A. Poddar and P. K. Chattaraj, “Atomic Clusters: Structure, Reactivity, Bonding and Dynamics” on Research Topic: “Atomic Clusters: Theory & Experiments”, Front. Chem. (2021), 9, 730548

*Also published as a chapter in the eBook:  A. K. Srivastava, I. Anusiewicz, S. Velickovic, W. M. Sun and N. Misra (Eds.) “Atomic Clusters: Theory & Experiments. Front. Chem. and Front. Phys., (2021), 9, 795113. pp. 59-82, doi: 10.3389/fchem.2021.795113

433) U. Sarkar and P. K. Chattaraj, “Conceptual DFT based electronic structure principles in a dynamical context”, Special issue in memory of Professor Sadhan Basu, J. Ind. Chem. Soc. (2021), 98, 100098

434) D. Chakraborty, S. Mondal, R. Das and  P. K. Chattaraj  “Effect of Confinement on Gas Storage Potential and Catalytic Activity” in “Chemical Reactivity in Confined Systems: Theory, Modelling and Applications” , P. K. Chattaraj and D. Chakraborty (Eds.), John Wiley & Sons,  (2021), Ch.16, pp.271-292

435) D. Zhao, M. Li, X. He, B. Wang, C. Rong, P. K. Chattaraj and S. Liu “A Density Functional Theory Study of Confined Noble Gas Dimers in Fullerene Molecules” in “Chemical Reactivity in Confined Systems: Theory, Modelling and Applications”,  P. K.Chattaraj and D. Chakraborty (Eds.), John Wiley & Sons, (2021), Ch.13, pp.225-238

436) D. Zhao, X. He, M. Li, B. Wang, C. Guo, C. Rong, P. K. Chattaraj, and S. Liu, “Density Functional Theory Studies of Boron Clusters with Exotic Properties in Bonding, Aromaticity and Reactivity”, Phys. Chem. Chem. Phys., (2021), 23, 24118-24124

* Cover article

437) P. Das and P.K. Chattaraj, “ In silico Studies on Selected Neutral Molecules, CGa2Ge2, CAlGaGe2, and CSiGa2Ge Containing Planar Tetracoordinate Carbon’, Special issue on “Planar Tetracoordinate Carbon - Fifty Years and Beyond”, Atoms (2021), 9, 65

438) P. Mondal, G. Jana, T. S. Pal, P. K. Chattaraj and N. K. Singha, “Self-healable functional polymers based on Diels–Alder ‘click chemistry’ involving substituted furan and triazolinedione derivatives: a simple and very fast approach”, Polym. Chem., (2021), 12, 6283-6290

439) G. Jana, R. Pal and P. K. Chattaraj, “  XNgNSi (X= HCC, F; Ng= Kr, Xe, Rn): A New Class of Metastable Insertion Compounds Containing Ng–C/F and Ng–N Bonds and Possible Isomerization therein”, Invited Article, Kankan Bhattacharyya Special Issue, J. Phys. Chem. A, (2021), 125, 10514-10523

* Cover article

440) R. Pal and P. K. Chattaraj, “Aromatic Clusters as Potential Hydrogen Storage Materials”, Research Topic: Computational Design of Advanced Materials for Hydrogen Storage and Production, Front. Energy Res., (2021), 9, 786967

441) R. Jha, S. Giri, P. K. Chattaraj , “Effect of Confinement on the Behavior of Superhalogen and Superalkali”, Comp. Theo. Chem., (2021), 1206, 113491

442) M. Ghara, S. Giri,, P. Das and P. K. Chattaraj, “Possible C-F Bond Activation by B(C6F5)3/Lutidine and Al(C6F5)3/Lutidine Frustrated Lewis Pair : An In Silico Study”, J. Chem. Sci., (2022), 134, 14

443) A. Poddar and P. K. Chattaraj, “Li4EPc : A Metallo-Organic Electride Comprising Metal-Nitrogen Bonds”, Int. J. Quant. Chem., (2022), 122, e26856

444) P. Das and P.K. Chattaraj, “Stabilization of Li(0)-Li(0) Bond by Normal and Mesoionic Carbenes and Electride Characteristics of The Complexes”, Mol. Phys. (2022), 7, e2026512

445) G. Jana, R. Pal and P. K.Chattaraj, “ A New Set of Thermochemically Stable Nitrile and Isonitrile Insertion Compounds with Their Possible Trapping at Ambient Temperature”, Chapter  , in “Cyanide: Occurrence, Applications and Toxicity”, Bill M. Torres (Ed.), (2022), Nova Science Publishers, Inc. 415 Oser Avenue, Suite N, Hauppauge, NY, 11788 USA

446) R. Pal, M. Ghara and P. K. Chattaraj, “Activation of small molecules and hydrogenation of CO2 catalyzed by Frustrated Lewis Pairs “, Invited article, Special Issue on, “Catalytic Hydrogenation of CO2”, Catalysts, (2022), 12, 201

447) X. He, C. Guo, M. Li, S. Zhong, X. Wan, C. Rong, P. K Chattaraj and Dongbo Zhao, “Revisiting The Trapping of Noble Gases (He–Kr) By The Triatomic H3+ and Li3+ Species: A Density Functional Reactivity Theory Study”,  J. Mol. Model., (2022), 28, 122

448) S. G. Patra, R. Jha, H.Mondal, P. K. Chattaraj, "Fischer and Schrock carbene complexes in the light of global and local electrophilicity based descriptors", Invited article,  Special issue on, “Density Functional Theory for Exploration of Chemical Reactivity: Successes and Limitations” J. Phys. Org. Chem., (2022), e4337

449) P. Das and P.K. Chattaraj, “CSiGaAl2−/0 and CGeGaAl2−/0 Having Planar Tetracoordinate Carbon Atoms in Their Global Minimum Energy Structures”, J. Comp. Chem., (2022), 43, 894-905

450) H. Mondal, S. G. Patra  and P. K. Chattaraj, "Small Molecule Activation and Dehydrogenation of an Amine?Borane system using Frustrated Lewis Pairs", Struct. Chem., (2022), 33, 1853-1865.

451) R. Jha, G. Jana and P. K. Chattaraj, “Possible catalytic activity of N, N-Coordinated mono-cationic copper bound Pyrazol-1-yl(1H-pyrrol-2-yl)methanone complex: A computational study", Invited article, Prof. Sadhan Basu Memorial Lecture, Proc. Indian Natl. Sci. Acad., (2022), 88, 172-185

452) D. Chakraborty and P. K. Chattaraj, “Basic Principles”, in “Conceptual Density Functional Theory: Towards a New Chemical Reactivity Theory”, S. Liu (Ed.), Wiley?VCH GmbH, (2022), Ch.4, pp. 61-74

453) U. Sarkar and P. K. Chattaraj, “Chemical Reactivity in Time-Dependent Situations”, in “Conceptual Density Functional Theory: Towards a New Chemical Reactivity Theory”, S. Liu (Ed.), Wiley?VCH GmbH, (2022), Ch.9, pp. 161-185

454) A. Chakraborty, S. Mondal, R. Parida, S. Giri and P. K. Chattaraj, “A Conceptual DFT Approach Toward Analyzing Hydrogen Storage Potential”, in “Conceptual Density Functional Theory: Towards a New Chemical Reactivity Theory”, S. Liu (Ed.), Wiley?VCH GmbH, (2022), Ch.26, pp.533-553

455) S. G. Patra, H. Mondal and P. K. Chattaraj, "Variation in Electrophilicity on Electronic Excitation", Invited article, Special issue on, “Density Functional Theory for Exploration of Chemical Reactivity: Successes and Limitations”, J. Phys. Org. Chem., (2022), e4359

456) P. Das, M. Khatun, A. Anoop and P. K. Chattaraj, PCSinGe4-n2+ (n = 1-3): Prospective Systems Containing Planar Tetracoordinate Carbon (ptC), Phys. Chem. Chem. Phys., (2022), 24, 16701-16711

457) B. Chakraborty, R. Jha, S. Kar and P. K. Chattaraj, “Controlling Tunneling Oscillation and Quantum Localization in an Asymmetric Double-Well Potential: A Bohmian Perspective”, J. Phys. Chem. A, (2022), 126, 4834-4847

* Cover article

458) R. Saha, P. Das and P. K. Chattaraj, “Molecular electrides: An in silico perspective”, Invited article, TCS Special Issue, Chem. Phys. Chem., (2022), 23, e202200329

459) S. Mondal, P. Das and P.K. Chattaraj,  “Covalent Organic Frameworks and Clusters in Storing Hydrogen”, in “Covalent Organic Frameworks Chemistry, Properties, and Energy Applications for a Sustainable Future”, T. A. Nguyen and R. K. Gupta (Eds.), CRC Press, Taylor and Francis, (2022), Ch. 19, pp.325-344

460) A. M. Teale, T. Helgaker, A. Savin, C. Adamo, B. Aradi, A. V. Arbuznikov, ... and Yang, W., “DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science”, Phys. Chem. Chem. Phys., (2022), 24, 28700-28781

*Also published in ChemRxiv

* Perspective article

* PCCP-HOT article

* Cover article

461) R. Pal, S. G. Patra and P. K. Chattaraj, “Can a chemical bond be exclusively covalent or ionic?”, Invited Perspective article, J. Chem. Sci., (2022), 134, 108

462) P. Das , S. G. Patra and P. K. Chattaraj, “CB6Al0/+: Planar Hexacoordinate Boron (phB) in The Global Minimum Structure” , Phys. Chem. Chem. Phys., (2022), 24, 22634-22644

463) R. Pal, A. Poddar and P. K. Chattaraj, “On the Periodicity of the Information Theory and Conceptual DFT based Reactivity Descriptors”, J. Phys. Chem. A, (2022), 126, 6801-6813

464) D. Zhao, X .He, M. Li, C. Guo, C. Rong,  P. K. Chattaraj and S. Liu, “A density functional theory study of H3+ and Li3+ clusters: similar structures with different bonding, aromaticity, and reactivity properties”, in “Atomic Clusters with Unusual Structure, Bonding and Reactivity”, P. K. Chattaraj, S. Pan, G. Merino (Eds.), Elsevier, (2022), pp. 237-245

465) D. Jiang, M. Ghara, S. Pan, L. Zhao and P. K. Chattaraj, “Application of frustrated Lewis pairs in small molecule activation and associated transformations”, in “ Atomic Clusters with Unusual Structure, Bonding and Reactivity”, P. K. Chattaraj, S. Pan, G. Merino (Eds.), Elsevier, (2022), pp. 387-410

466) P. Das, S. Pan and P. K. Chattaraj, “Planar hypercoordinate carbon Atomic Clusters with Unusual Structure, Bonding and Reactivity”, P. K. Chattaraj, S. Pan, G. Merino (Eds.), Elsevier, (2022), pp. 357-372

467) R. Pal, S. G. Patra and P. K. Chattaraj, “Quantitative Structure–Toxicity Relationship in Bioactive Molecules from a Conceptual DFT Perspective”, Invited article, Special Issue of Pharmaceuticals on “Applications of Conceptual Density Functional Theory to the Chemistry and Discovery of Bioactive Compounds” Pharmaceuticals, (2022), 15, 1383

468) H. Mondal, S. G. Patra and P. K. Chattaraj, “Unveiling Novel Reactivity of P/Al Frustrated Lewis Pair: Ring size-dependent activation of cyclic ethers/thioethers and CO2 insertion therein”, J. Chem. Sci., (2022), 134, 119

469) R. Pal, and P. K. Chattaraj, Structure, Stability, Bonding and Aromaticity in All-metal and Nonmetal Clusters. (2022), Elsevier.

470) R. Pal, and P. K. Chattaraj, “Can the Fluxionality in Borospherene Influence the Confinement-Induced Bonding between Two Noble Gas Atoms?” Molecules, (2022), 27, 8683

471) P. Das, and P. K. Chattaraj, “Structure and Bonding in Planar Hypercoordinate Carbon Compounds”, Chemistry, (2022), 4, 1723-1756

472) A. Poddar, C. N. Ramachandran, and P. K. Chattaraj, “Behavior of HF and (HF)2 inside a fullerene cage: An in silico study using different density functionals”, Int. J. Quantum Chem., (2022), e27067

473) P. Das and P. K. Chattaraj, “BSinGe4−n+ (n = 0-2): Prospective Systems Containing Planar Tetracoordinate Boron (ptB)”, Invited article, S. P. Bhattachryya special Issue, J. Chem. Sci., (2023), 135,1

474) R. Pal and P.K. Chattaraj, “Electrophilicity Index Revisited”, Invited Article, Gernot Frenking Special Issue, J. Comp. Chem., (2023), 44, 278

475) R. Pal and P.K. Chattaraj, “Development of QSAR/QSPR/QSTR models based on Electrophilicity index: A Conceptual DFT based descriptor” in “Big data analytics in Chemoinformatics and Bioinformatics (with applications to computer-aided drug design, cancer biology, emerging pathogens and computational toxicology)”, S. Basak and M. Vracko (Eds.), Elsevier, (2023), pp. 219-229

476) D. Chakraborty and P. K. Chattaraj, “A quantum-classical correspondence in the dynamics around higher order saddle points: a Bohmian perspective”, Invited article, Theor. Chem. Accts., (2023), 142, 18

477) A. Poddar, R. Pal, C. Rong and P. K. Chattaraj, “A conceptual DFT and information-theoretic approach towards QSPR modelling in polychlorobiphenyls”, J. Math. Chem., (2023), 61, 1143

478) R. Jha, R. Pal, D. Chakraborty and P. K. Chattaraj, “Principles of Catalysis”, in “Metal Phosphates and Phosphonates: Fundamentals to Advanced Emerging Applications”, Springer Nature, (2023).

479) R. Jha and P. K. Chattaraj,“Effect of confinement on the structure, stability and aromaticity of Be32-”  Chem. Phys. Lett., (2023), 816, 140390

*Editors’ choice article

* The Editor has considered this paper to be a significant contribution to the field

480) P.K.Chattaraj and R. Pal, “Systems and processes in thermodynamics” Invited article, Resonance, (2023),

481) S. Mondal, G. Jana, H. K. Srivastava, G. N. Sastry and P. K. Chattaraj, “Structure and stability of the sH binary hydrate cavity and host-guest versus guest-guest interactions therein: A DFT approach” J. Comput. Chem., (2023), 1.

 

482) R Pal and  PK Chattaraj, “On the Nature of the Partial Covalent Bond between Noble Gas Elements and Noble Metal Atoms” Molecules , (2023), 28(7), 3253

 

483) R Pal, P Das and PK Chattaraj, “Global Optimization: A Soft Computing Perspective”

J. Phys. Chem. Letters, (2023) 14, 3468-3482 , Invited Perspective article.

*Cover article

 

484) R Pal, G Jana and  PK Chattaraj, “Structure and stability of a new set of noble gas insertion compounds, XNgOPO (OH) 2 (X= F, Cl, Br; Ng= Kr, Xe, Rn): an in silico investigation” Theor. Chem. Accts. , (2023), 142 (4), 1-11.

 

485) S Mondal and  PK Chattaraj, “Aromatic Clusters and Hydrogen Storage” Energies , (2023), 16 (6), 2833

 

486) R. Jha and P.K.Chattaraj, “Effect of confinement and external mechanical force on the cleavage of the bond in a diatomic molecule”, Mol. Phys., (2023), e2200555,  Invited article, B.M.Deb Special Issue,

487) J. Sánchez-Márquez, H. Mondal, S. G. Patra, A. Morales-Bayuelo, and P.K. Chattaraj, “Local reactivity descriptors of the important atoms in chelotropic reactions provide insight into their global variants along the reaction path”, Int. J. Quantum Chem., (2023)

488) M.Ghara, H.Mondal, R. Pal and P.K.Chattaraj, "Frustrated Lewis Pairs: Bonding, Reactivity and Applications", J.Phys.Chem.A, (2023), Invited article, K. Raghavachari Special Issue.

 Special Publications (Foreword / Guest Editorial):

  1. J. Chem. Sci., Special Issue on, “Chemical Reactivity”, Vol. 117, No. 5, September 2005.
  2. Chemical Reactivity Theory: A Density Functional View, Taylor & Francis/CRC Press, Florida, 2009.
  3. Aromaticity and Metal Clusters, Taylor & Francis/CRC Press, Florida, 2010.
  4. J. Mol. Struc. (Theochem), Special Issue on, “Conceptual aspects of electron densities and density functionals”, 2010 with Prof. A. J. Thakkar.
  5. Quantum Trajectories, Taylor & Francis/CRC Press, Florida, 2010.
  6. Series Editor, Book Series on “Atoms, Molecules, and Clusters: Structure, Reactivity, and Dynamics” Taylor & Francis/CRC Press, Florida, 2010
  7. Concepts and Methods in Modern Theoretical Chemistry, Volume I: Electronic Structure and Reactivity , Taylor & Francis/CRC Press, Florida, 2013. (with S. K. Ghosh)
  8. Concepts and Methods in Modern Theoretical Chemistry, Volume II: Statistical Mechanics, Taylor & Francis/CRC Press, Florida, 2013. (with S. K. Ghosh)
  9. Ind. J. Chem. Part A, Special Issue in the honor of sixty-fifth birth anniversary of Professor Swapan Kumar Ghosh on, “Chemical Reactivity Theory”, 2014.
  10. J. Indian Chem. Soc., Special Issue on, “Theoretical and Computational Chemistry”, 2019.
  11. Chemical Reactivity in Confined Systems: Theory, Modelling and Applications, John Wiley & Sons, Oxford, UK, 2021 (with D. Chakraborty).
  12. Frontiers in Chemistry, Special Issue on “Changing the Perspective of the Noble Gas Reactivity “, 2021 (with G. Merino and S. Pan).
  13. Atomic Clusters with Unusual Structure, Bonding and Reactivity, Elsevier, 2022 (with G. Merino and S. Pan).
  14. J. Phys. Chem. A, Special Issue on 70th birth anniversary of Professor Paul Geerlings (with F. DeProft, P.W. Ayers and A. Toro-Labbe)

 
  Text and Reference Books
 
  1. J. Chem. Sci., Special Issue on, “Chemical Reactivity”, Vol. 117, No. 5, September 2005.
  2. Chemical Reactivity Theory: A Density Functional View, Taylor & Francis/CRC Press, Florida, 2009.
  3. Aromaticity and Metal Clusters, Taylor & Francis/CRC Press, Florida, 2010.
  4. J. Mol. Struc. (Theochem), Special Issue on, “Conceptual aspects of electron densities and density functionals”, 2010 with Prof. A. J. Thakkar.
  5. Quantum Trajectories, Taylor & Francis/CRC Press, Florida, 2010.
  6. Series Editor, Book Series on “Atoms, Molecules, and Clusters: Structure, Reactivity, and Dynamics” Taylor & Francis/CRC Press, Florida, 2010
  7. Concepts and Methods in Modern Theoretical Chemistry, Volume I: Electronic Structure and Reactivity; Volume II: Statistical Mechanics" Taylor & Francis/CRC Press, Florida, 2013. (with S. K. Ghosh)
  8. Ind. J. Chem. Part A, Special Issue in the honor of sixty-fifth birth anniversary of Professor Swapan Kumar Ghosh on, “Chemical Reactivity Theory”, 2014.
  9. J. Mol. Model., Special Issue on, “ICSPPCB 2018”, 2018 with Prof. U. Sarkar.
  10. J. Indian Chem. Soc., Special Issue on, “Theoretical and Computational Chemistry”, 2019.
  11. Chemical Reactivity in Confined Systems: Theory, Modelling and Applications, John Wiley & Sons, Oxford, UK, 2021 (with D. Chakraborty).
  12. Frontiers in Chemistry, Special Issue on “Changing the Perspective of the Noble Gas Reactivity “, 2021 (with G. Merino and S. Pan).
  13. Atomic Clusters with Unusual Structure, Bonding and Reactivity, Elsevier, 2021 (with G. Merino and S. Pan).
  14. J. Phys. Chem. A, Special Issue on 70th birth anniversary of Professor Paul Geerlings, 2021 (with F. DeProft, P.W.Ayers and A. Toro-Labbe)
  15. eBook on “Changing the Perspective of the Noble Gas Reactivity” by S. Pan , G. Merino and P. K. Chattaraj, Editorial:. Front. Chem.  and Front. Phys. , (2021).
  16. J. Phys. Org. Chem. Special issue on, ' Density Functional Theory for Exploration of Chemical Reactivity: Successes and Limitations' (with T. Chakraborty), (2022)1. Molecular Physics , Special issue to ‘Commemorate the 80th Birth Anniversary of Professor B.M.Deb, an Accomplished Indian Theoretical Chemist’ (with T. Halgaker and S.K.Ghosh)
  17. Pharmaceuticals, Special issue on “Applications of Conceptual Density Functional
    Theory to the Chemistry and Discovery of Bioactive Compounds” (with C.  M.  Chang)
  18. The Fundamentals of Electron Density, Nova Science Publishers, New York, USA, 2023 (with D. Chakraborty).
  Fellow
 
  1. Fellow, Indian National Science Academy, New Delhi.
  2. Fellow, Indian Academy of Sciences, Bangalore.
  3. Fellow, The National Academy of Sciences, India, Allahabad.
  4. Fellow, West Bengal Academy of Science & Technology.
  5. Fellow, The World Academy of Sciences (TWAS, Trieste, Italy).
  6. Fellow, Royal Society of Chemistry, UK
  7. J. C. Bose National Fellow (3rd Term).