39. A DFT study on group III and V combined hexagonal clusters as potential building motifs for inorganic nanomaterials D. R. Roy J. Mol. Struct. 2012, 1007, 203-207. [link] 38. On the ground state of Pd13 A. M. Köster, P. Calaminici, E. Orgaz, D. R. Roy, J. U. Reveles and S. N. Khanna J. Am. Chem. Soc. 2011, 133, 12192-12196. [link] 37. Magnetic moment and local moment alignment in anionic and/or oxidized Fen clusters D. R. Roy, R. Robles and S. N. Khanna J. Chem. Phys. 2010, 132, 194305(1)-194305(7). 36. Effect of electronic and geometric shell closures on the stability of neutral and anionic
TiNan (n=1-13) clusters
J. U. Reveles, P. Sen, K. Pradhan, D. R. Roy and S. N. Khanna J. Phys. Chem. C 2010, 114, 10739–10744. 35. Bonding, Aromaticity, and Structure of Trigonal Dianion Metal Clusters
S. Giri, D. R. Roy, S. Duley, A. Chakraborty, R. Parthasarathi, M. Elango, R. Vijayraj, V.
Subramanian, R. Islas, G. Merino and P. K. Chattaraj
J. Comp. Chem. 2010, 31, 1815-1821.
34. Bonding and Aromaticity in an All-Metal Sandwich-like Compound, Be82– P. K. Chattaraj, D. R. Roy and S. Duley Chem. Phys. Lett. 2008, 460, 382-385.
33. Bonding, Reactivity and Aromaticity in Some Novel All-Metal Metallocenes D. R. Roy, S. Duley and P. K. Chattaraj Proc. Ind. Natl. Sci. Acad. 2008, 74, 11-18.
32. Aromaticity in Cyclic Alkali Clusters S. Khatua, D. R. Roy, P. Bultinck, M. Bhattacharjee and P. K. Chattaraj Phys. Chem. Chem. Phys. 2008, 10, 2461-2474.
31. Bonding, Reactivity and Aromaticity in the Light of the Multicenter Indices D. R. Roy, P. Bultinck, V. Subramanian and P. K. Chattaraj J. Mol. Struct. (THEOCHEM) 2008, 854, 35-39.
30. Reactivity, Selectivity and Aromaticity of Be32– and its Complexes D. R. Roy and P. K. Chattaraj J. Phys. Chem. A 2008, 112, 1612-1621.
29. Aromaticity in Alkali Metal Clusters: Role of the Metalloligand and the Size of the Metal Ion S. Khatua, D. R. Roy, M. Bhattacharjee and P. K. Chattaraj J. Comp. Meth. Sci. Eng. 2007, 7, 395-408.
28. Electronic Structure Principles and Aromaticity P. K. Chattaraj, U. Sarkar and D. R. Roy J. Chem. Educ. 2007, 84, 354-348.
27. Synthesis and Structure of 1 D Na6 Cluster Chain with Unusual short Na-Na distance: Organic like Aromaticity in Inorganic Metal Cluster S. Khatua, D. R. Roy, P. K. Chattaraj and M. Bhattacharjee Chem. Commun. 2007, 135-137.
26. Aromaticity in Polyacene Analogues of Inorganic Ring Compounds P. K. Chattaraj and D. R. Roy J. Phys. Chem. A 2007, 111, 4684-4696. 25. Chemical Reactivity Descriptor Based Aromaticity Indices Applied to Al42- and Al44- Systems
P. K. Chattaraj, D. R. Roy, M. Elango and V. Subramanian J. Mol. Struct. (THEOCHEM) 2006, 759, 109-110. 24. Nucleophilicity/ Electrophilicity Excess in Analyzing Molecular Electronics D. R. Roy, V. Subramanian and P. K. Chattaraj Ind. J. Chem. A 2006, 45A, 2369-2380.
23. Stability and Reactivity of All-Metal Aromatic and Antiaromatic Systems in the Light of the Principles of Maximum Hardness and Minimum Polarizability P. K. Chattaraj, D. R. Roy, M. Elango and V. Subramanian J. Phys. Chem. A 2005, 109, 9590-9597.
22. Electronic Structure Principles in Static and Dynamic Situations P. K. Chattaraj, D. R. Roy and S. Giri Comp. Lett. 2007, 3, 223-230.
21. Are Strong Brønsted Acids Necessarily Strong Lewis Acids? K. Gupta, D. R. Roy, V. Subramanian and P. K. Chattaraj J. Mol. Struct. (THEOCHEM) 2007, 812, 13-24.
20. A Connection between Softness and Magnetizability P. K. Chattaraj, T. V. S. Arun Murthy, S. Giri and D. R. Roy J. Mol. Struct. (THEOCHEM) 2007, 813, 63-65. 19. A Multiphilic Descriptor for Chemical Reactivity and Selectivity
J. Padmanabhan, R. Parthasarathi, M. Elango, V. Subramanian, B. S. Krishnamoorthy, S. Gutierrez-Oliva, A. Toro-Labbé, D. R. Roy and P. K. Chattaraj J. Phys. Chem. A 2007, 111, 9130-9138.
18. Update 1 of: Electrophilicity Index P. K. Chattaraj and D. R. Roy Chem. Rev. 2007, 107, PR46-PR74.
17. Local Hardness: A Critical Account P. K. Chattaraj, D. R. Roy, P. Geerlings and M. Torrent-Sucarrat Theor. Chem. Acc. 2007, 118, 923-930. 16. Electrophilicity Index P. K. Chattaraj, U. Sarkar and D. R. Roy Chem. Rev. 2006, 106, 2065-2091.
15. A Possible Union of Chemical Bonding, Reactivity and Kinetics P. K. Chattaraj and D. R. Roy J. Phys. Chem. A (Letter) 2006, 110, 11401-11403.
14. Careful Scrutiny of the Philicity Concept
D. R. Roy, R. Parthasarathi, J. Padmanabhan U. Sarkar V. Subramanian and P. K. Chattaraj J. Phys. Chem. A 2006, 110, 1084-1093. 13. Minimum Magnetizability Principle
A. Tanwar, D. R. Roy, S. Pal and P. K. Chattaraj J. Chem. Phys. 2006, 125, 056101-056102. 12. Is Electrophilicity a Kinetic or a Thermodynamic Concept? P. K. Chattaraj, U. Sarkar, D. R. Roy, M. Elango, R. Parthasarathi and V. Subramanian Ind. J. Chem. A 2006, 45A, 1099-1112. 11. Local Descriptors around a Transition State: A Link between Chemical Bonding and
Reactivity
P. K. Chattaraj and D. R. Roy J. Phys. Chem. A (Letter) 2005, 109, 3771-3772.
10. Arsenic Toxicity: An Atom Counting and Electrophilicity based Protocol D. R. Roy, S. Giri and P. K. Chattaraj Mol. Div. 2009, 13, 551-556.
9. An Atom Counting QSPR Protocol S. Giri, D. R. Roy, P. Bultinck, V. Subramanian and P. K. Chattaraj QSAR & Comb. Sci. 2008, 27, 208-230. 8. An atom counting Strategy towards Analyzing the Biological Activity of Sex Hormones D. R. Roy, N. Pal, A. Mitra, P. Bultinck, R. Parthasarathi, V. Subramanian and P. K. Chattaraj Eur. J. Med. Chem. 2007, 42, 1365-1369. 7. An atom Counting and Electrophilicity Based QSTR Approach P. K. Chattaraj, D. R. Roy, S. Giri, S. Mukherjee, R. Parthasarathi, V. Subramanian, P. Bultinck and S. Van Damme J. Chem. Sci. 2007, 119, 475-488.
6. Analyzing Toxicity through Electrophilicity D. R. Roy, U. Sarkar, P. K. Chattaraj, A. Mitra, J. Padmanabhan, R. Parthasarathi, V. Subramanian, S. Van Damme and P. Bultinck Mol. Div. 2006, 10, 119-131.
5. An Electrophilicity Based Analysis of Toxicity of Aromatic Compounds towards Tetrahymena Pyriformis D. R. Roy, V. Subramanian and P. K. Chattaraj QSAR Comb. Sci. 2006, 25, 114-122. 4. Application of Quantum Chemical Descriptors in Computational Medicinal Chemistry for Chemoinformatics R. Parthasarathi, J. Padmanabhan, M. Elango, V. Subramanian, D. R. Roy, U. Sarkar and P. K. Chattaraj Ind. J. Chem. A 2006, 45A, 111-125. 3. A Conceptual DFT Approach towards Analyzing Toxicity U. Sarkar, D. R. Roy, P. K. Chattaraj, R. Parthasarathi, J. Padmanabhan and V.
Subramanian
J. Chem. Sci. 2005, 117, 599-612.
2. Electrophilicity as a Possible Descriptor for Toxicity Prediction D. R. Roy, R. Parthasarathi, B. Maiti, V. Subramanian and P. K. Chattaraj Bioorg. Med. Chem. 2005, 13, 3405-3412.
1. Electrophilicity Index as a Possible Descriptor of Biological Activity
R. Parthasarathi, V. Subramanian, D. R. Roy and P. K. Chattaraj Bioorg. Med. Chem. 2004, 12, 5533-5543.
4. Bonding, Aromaticity and Possible Bond-Stretch Isomerism in an “All-Metal” cluster -
[Be6Zn2]2–
In: Aromaticity and Metal Clusters
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
Editor: P. K. Chattaraj
Taylor & Francis: FL, 2010, pp. 371-385.
3. Variation of Local Reactivity during Molecular Vibrations, Internal Rotations and Chemical Reactions
In: Theory of Chemical Reactivity: A View from Density Functional Theory S. Giri, D. R. Roy and P. K. Chattaraj Editor: P. K. Chattaraj Taylor & Francis: FL, 2009, Chapter 23, pp. 323-330. 2. Chemical Reactivity and Conceptual Density Functional Theory In: Computational Methods in Chemistry D. R. Roy and P. K. Chattaraj Editor: S. K. Ghosh IANCAS Bulletin: Mumbai, Vol. V, No. 4, pp.307-315. 1. Global and local electrophilicities as descriptors of toxicity
In: Lecture Series on Computer and Computational Sciences’ (Advances in Computational Methods in Sciences and Engineering) P. K. Chattaraj, U. Sarkar, D. R. Roy, R. Parthasarathi, J. Padmanabhan, V. Subramanian Brill Acad. Pubs., Germany, 2005, 4 A, pp.112-116.
1. Solvation of NaOH: A Density Functional Study D. R. Roy 14th Intenational Conference of International Academy of Physical Sciences (CONIAPS-XIV), S.V. N.I.T., Surat, December 22-24, 2011 (In press, Proceedings of IAPS). 2. Chaotic Ionization of the Rydberg Hydrogen Atom through Its Dynamic Reactivity Profiles P. K. Chattaraj, U. Sarkar and D. R. Roy Procedings of NCNSD, IIT Kharagpur, 2003, 1, 149-152. Articles are available on request to: drr.iit@mail.com
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