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Tanmoy Chakraborty

Narsee Monjee Institute of Management StudiesIN
ORCID0000-0002-3374-8125
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26

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Citations
1,921

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Publications
73

About

Tanmoy Chakraborty is a researcher affiliated with the Narsee Monjee Institute of Management Studies. With a publishing span spanning over five decades, from 1970 to 2024, he has authored 73 research papers that focus on applying density functional theory and quantum mechanical reactivity descriptors to understand chemical reactivity and predict properties in various fields, including QSAR, drug design, and materials science.

Research areas

  • Chemistry
  • Computer science
  • Physics
  • Computational chemistry
  • Organic chemistry

Publications (73)

Sorted by most cited.

  1. A Concise Review on the Significance of QSAR in Drug Design

    2019

    View DOI
    34 cites

  2. A model of atomic compressibility and its application in QSAR domain for toxicological property prediction

    Journal of Molecular Modeling1970journal article

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    20 cites

  3. Can chemical reactivity descriptors explain catalytic reactivity?

    2021

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    5 cites

  4. Correlation of the Drug Activities of Some Anti-Tubercular Chalcone Derivatives in Terms of the Quantum Mechanical Reactivity Descriptors

    2011

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    2 cites

  5. Applications of conceptual density functional theory in reference to quantitative structure–activity / property relationship

    Molecular Physics2024journal article

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    0 cites

  6. A systematic DFT study of arsenic doped iron cluster AsFe n (n = 1–4)

    Physical Sciences Reviews2024journal article

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    0 cites

  7. Maximum nucleophilicity principle

    Chemical Papers2024journal article

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    0 cites

  8. A computational study of double perovskites A2BI6 (A = Cs, K, Rb; B = Pt, Sn) invoking density functional theory

    Journal of Physical Organic Chemistry2023journal article

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    0 cites

  9. Density functional theory for exploration of chemical reactivity: Successes and limitations

    Journal of Physical Organic Chemistry2023journal article

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    0 cites

  10. Electronic and optical properties of lead‐free double perovskites A2BCl6 (A = Rb, Cs; B = Si, Ge, Sn) for solar cell applications: A systematic computational study

    Journal of Physical Organic Chemistry2023journal article

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    0 cites

  11. Computational study of Cu n AgAu (n = 1–4) clusters invoking DFT based descriptors

    Physical Sciences Reviews2023journal article

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    0 cites

  12. A computational study of CuCrX2 (X = S, Se, Te) for intermediate band solar cell: Conceptual density functional theory approach

    Journal of Molecular Graphics and Modelling2023journal article

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    0 cites

  13. A systematic computational study of acridine derivatives through conceptual density functional theory

    Molecular Diversity2023journal article

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    0 cites

  14. An FSGO based Electronegativity Scale invoking the Electrophilicity Index

    ChemistrySelect2022journal article

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    0 cites

  15. Computation of atomic electronegativity values using atomic and covalent potential: a FSGO based study

    Journal of Mathematical Chemistry2022journal article

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    0 cites

  16. A study of 5-lipoxygenase inhibitors invoking DFT-based descriptor nucleophilicity index

    Monatshefte für Chemie - Chemical Monthly2022journal article

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    0 cites

  17. A Computational Study of Potential Therapeutics for COVID-19 Invoking Conceptual Density Functional Theory

    Structural Chemistry2022preprint

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    0 cites

  18. A quest for the universal atomic radii

    Structural Chemistry2022journal article

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    0 cites

  19. Atomic electronegativity based on hardness and floating spherical gaussian orbital approach

    Journal of Mathematical Chemistry2022journal article

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    0 cites

  20. A scale of atomic magnetizability

    Theoretical Chemistry Accounts2021journal article

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    0 cites

  21. A Scale of Atomic Electronegativity Based on Floating Spherical Gaussian Orbital Approach

    ChemistrySelect2021journal article

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    0 cites

  22. A relationship between magnetizability and chemical potential

    Chemical Papers2021journal article

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    0 cites

  23. A quest for effective polarizability as a function of the radii

    Journal of the Korean Physical Society2021journal article

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    0 cites

  24. An alternative approach to compute atomic hardness

    Theoretical Chemistry Accounts2021journal article

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    0 cites

  25. Structure and electronic properties of [AunV]λ (n = 1–9; λ = 0, ± 1) nanoalloy clusters within density functional theory framework

    Theoretical Chemistry Accounts2021journal article

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    0 cites

  26. Theoretical computation of normalised radii, density and global hardness as a function of orbital exponent

    Journal of Mathematical Chemistry2021journal article

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    0 cites

  27. A new approach to compute atomic electrophilicity index in terms of Gordy’s electronegativity

    Journal of Chemical Research2021journal article

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    0 cites

  28. A fundamental approach to compute atomic electrophilicity index

    Journal of Mathematical Chemistry2020journal article

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    0 cites

  29. Structure and optical properties of (CuAg)n (n = 1–6) nanoalloy clusters within density functional theory framework

    Journal of Nanoparticle Research2020journal article

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    0 cites

  30. Atomic polarizability: A periodic descriptor

    Journal of Chemical Research2020journal article

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    0 cites

  31. Structure and electronic properties of AunPt (n = 1–8) nanoalloy clusters: the density functional theory study

    Journal of Nanoparticle Research2020journal article

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    0 cites

  32. Study of oxide-based nano cluster X<sub>3</sub>O<sub>4</sub> (X = Ti, Fe and Zn) for biomedical applications: a CDFT approach

    Journal of Mathematical Chemistry1970journal article

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    0 cites

  33. DFT investigation of structural and optoelectronic properties of glassy chalcogenide CuXY<sub>2</sub> (X = Sb, Bi; Y = S, Se, Te) molecules

    Journal of Physics D: Applied Physics1970journal article

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    0 cites

  34. A computational and theoretical study of some heavy metal heteronuclear dimers

    Journal of the Indian Chemical Society1970journal article

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    0 cites

  35. A scale of absolute hardness based on the conjoint action of other properties

    Molecular Physics1970journal article

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    0 cites

  36. <sub>???????</sub>Structure, electronic and optical properties of chalcopyrite-type semiconducting materials XGaY<sub>2</sub> (X = Cu, Ag, Au; Y = S, Se, Te) for solar cell applications: A DFT study

    Physica B: Condensed Matter1970journal article

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    0 cites

  37. A computational study of chalcopyrite-type nanomaterials for solar cell applications

    Materials Science in Semiconductor Processing1970journal article

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    0 cites

  38. A scale of absolute radii derived from electrophilicity index

    Molecular Physics1970journal article

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    0 cites

  39. Structure, electronic and optical properties of chalcopyrite semiconductor AgTiX2 (X = S, Se, Te): A density functional theory study

    Thin Solid Films1970journal article

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    0 cites

  40. Structure, electronic and optical properties of chalcopyrite-type nano-clusters XFeY2 (X=Cu, Ag, Au; Y=S, Se, Te): a density functional theory study

    Pure and Applied Chemistry1970journal article

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    0 cites

  41. A comparative study of structure, stabilities and electronic properties of neutral and cationic [AuSin](lambda) and [Sin+1](lambda) (lambda = 0, +1; n = 1-12) nanoalloy clusters

    Materials Today Communications1970journal article

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    0 cites

  42. A scale of atomic electronegativity in terms of atomic nucleophilicity index

    Foundations of Chemistry1970journal article

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    0 cites

  43. A study of structure and electronic properties of chalcopyrites semiconductor invoking Density Functional Theory

    Materials Chemistry and Physics1970journal article

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    0 cites

  44. Density functional study of structures, stabilities and electronic properties of AgAunA (A=0,+1; n=1 12) clusters: comparison with pure gold clusters

    Materials Science-Poland1970journal article

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    0 cites

  45. A new scale of atomic static dipole polarizability invoking other periodic descriptors

    Journal of Mathematical Chemistry1970journal article

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    0 cites

  46. Cluster Expansion Framework for the Sr(Ti<inf>1-x</inf>Fe<inf>x</inf>)O<inf>3-x/2</inf> (0 &lt; x &lt; 1) Mixed Ionic Electronic Conductor: Properties Based on Realistic Configurations

    Chemistry of Materials1970journal article

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    0 cites

  47. Density functional approach: To study copper sulfide nanoalloy clusters

    Acta Chimica Slovenica1970journal article

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    0 cites

  48. Divagations about the periodic table: Boolean hypercube and quantum similarity connections

    Journal of Computational Chemistry1970journal article

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    0 cites

  49. Hypercubes defined on n-ary sets, the Erdös–Faber–Lovász conjecture on graph coloring, and the description spaces of polypeptides and RNA

    Journal of Mathematical Chemistry1970journal article

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    0 cites

  50. Reconciling Experimental and Theoretical Data in the Structural Analysis of Ti–Ta Shape-Memory Alloys

    Shape Memory and Superelasticity1970journal article

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    0 cites

  51. A DFT study of vanadium doped gold nanoalloy clusters

    Key Engineering Materials1970book

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    0 cites

  52. THEORETICAL ANALYSIS: ELECTRONIC AND OPTICAL PROPERTIES OF SMALL CU-AG NANO ALLOY CLUSTERS

    Computational Chemistry Methodology in Structural Biology and Materials Sciences1970journal article

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    0 cites

  53. Computational Study of Au Doped Cu Nano Alloy Clusters

    Nano Hybrids and Composites1970journal article

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    0 cites

  54. Theoretical analysis: Electronic and optical properties of smal cu-ag na no alloy clusters

    Computational Chemistry Methodology in Structural Biology and Materials Sciences1970book chapter

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    0 cites

  55. Computational Investigation of Ge Doped Au Nanoalloy Clusters: A DFT Study

    IOP Conference Series: Materials Science and Engineering1970conference paper

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    0 cites

  56. Computational Study of Au<inf>m</inf>Si<inf>n</inf> (m+n=2-6) Nanoalloy Clusters Invoking Density Functional Based Descriptors

    Journal of Physics: Conference Series1970conference paper

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    0 cites

  57. Computational study of AuSi<inf>n</inf> (n=1-9) nanoalloy clusters invoking DFT based descriptors

    AIP Conference Proceedings1970conference paper

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    0 cites

  58. Theoretical analysis: Electronic and optical properties of gold-silicon nanoalloy clusters

    Materials Today: Proceedings1970conference paper

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    0 cites

  59. Unraveling the composition dependence of the martensitic transformation temperature: A first-principles study of Ti-Ta alloys

    Physical Review B1970journal article

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    0 cites

  60. A theoretical analysis of bi-metallic (Cu-Ag)<inf>n=1-7</inf> nano alloy clusters invoking DFT based descriptors

    Materials Science- Poland1970journal article

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    0 cites

  61. Calculation of diffusion coefficient of long chain molecules using molecular dynamics

    Physica E: Low-Dimensional Systems and Nanostructures1970journal article

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    0 cites

  62. Martensitic transformation between competing phases in Ti-Ta alloys: A solid-state nudged elastic band study

    Journal of Physics Condensed Matter1970journal article

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    0 cites

  63. Bulk-phase thermodynamic properties and dielectric constant of ethanol: An ab initio quantum mechanical approach combined with a statistical model

    Molecular Physics1970journal article

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    0 cites

  64. Computational and experimental chemistry: Developments and applications

    Computational and Experimental Chemistry: Developments and Applications1970book

    0 cites

  65. Correlation of the drug activities of some anti-tubercular chalcone derivatives in terms of the quantum mechanical reactivity descriptors

    Methodologies and Applications for Chemoinformatics and Chemical Engineering1970book chapter

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    0 cites

  66. Correlation of the experimental and theoretical study for the cyclisation reaction of mesoionic heterocycle imidazo[1,5 a]pyridines in terms of the density functional descriptors

    Computational and Experimental Chemistry: Developments and Applications1970book chapter

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  67. Preface

    Computational and Experimental Chemistry: Developments and Applications1970book

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  68. Computation of the atomic radii through the conjoint action of the effective nuclear charge and the ionization energy

    Molecular Physics1970journal article

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  69. Computation of the internuclear distances of some heteronuclear diatomic molecules in terms of the revised electronegativity scale of Gordy

    European Physical Journal D1970journal article

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  70. Computation of the dipole moments of some heteronuclear diatomic molecules in terms of the revised electronegativity scale of Gordy

    Journal of Molecular Structure: THEOCHEM1970journal article

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  71. Gordy's electrostatic scale of electronegativity revisited

    Journal of Molecular Structure: THEOCHEM1970journal article

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  72. The electronegativity scale of Allred and Rochow: Revisited

    Theoretical Chemistry Accounts1970journal article

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  73. The wave mechanical evaluation of the absolute radii of atoms

    Journal of Molecular Structure: THEOCHEM1970journal article

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