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  1. J. Bhattacharjee, S. Narasimhan and U.V. Waghmare, Distiribution of Electron Charge Centres: A Picture of Bonding Based on Geometric Phases, arXiv 06, 12468 (2006).

  2. Ayan Datta and Swapan K. Pati, Limit to puckering of benzene with sterically crowded molecules: Hexaferrocenylbenzene, Chemical Physics Letters 433, 67 (2006).

  3. B. Muralid haran, A. W. Ghosh, Swapan Pati and S. Datta, Are short molecules quantum dot arrays?, IEEE Conference on Nanotechnology 130, 1 (2006).

  4. A. Datta and Swapan K. Pati, Stability of Cyclic (H2O)n Clusters within Molecular Solids: Role of Aromaticity, Int. Jour. Quant. Chem. 106, 1697 (2006).

  5. S.Sarkar, Ayan Datta, A.Mondal, D.Chopra, J.Ribas, K.K.Rajak, Sairam S.M. and Swapan K. Pati, Competing Magnetic Interactions in a Dinuclear Ni(II) Complex: Antiferromagnetic O-H....O Moiety and Ferromagnetic N3- Ligand, J. Phys. Chem. B (Letters) 110, 12 (2006).

  6. A. Rehaman, Ayan Datta, Sairam S.M. and Swapan K. Pati, Quantifying Aromaticity at the Molecular and Supramolecular Limits: Comparing Homonuclear, Heteronuclear and H-Bonded Systems, J. Chem. Theory Comput. 2, 30 (2006).

  7. S. Natarajan, K. S. Narayan and Swapan K. Pati, Synthesis, structure and magnetic properties of the polyoxovanadate cluster [Zn2(NH2(CH2)2NH2)5][{Zn(NH2(CH2)2NH2)2}2{V18O42(H2O)}]-xH2O (x �?� 12), possessing a layered structure, J. Chem. Sci. 118, 57 (2006).

  8. Sairam S. M., Ayan Datta and Swapan K. Pati, Conformational Preference in Heteroatomic Analogues of Ethane, H3X-YH3 (X = B, Al; Y = N, P): Implications of Charge Transfer, J. Phys. Chem. 5156 (2006).

  9. Ayan Datta and Swapan K. Pati, Li and Be Clusters: Structure, bonding and odd-even effects in half-filled systems, Computing Letters 1(4), 271 (2006).

  10. Mohan P. J., Ayan Datta, Sairam S. M. and Swapan K. Pati, Structures of Nucleobases Trapped within Au Triangles and Its effects on Hydrogen Bonding in Base Pairs of DNA, J. Phys. Chem. B 110, 18661 (2006).

  11. Sheelan Sengupta, S. Lakshmi and Swapan K Pati, Effects of Dimerization and Spin Polarization on the Conductance of a Molecular wire, J. Phys. Cond. Mat. 18, 9189 (2006).

  12. Sairam S. Mallajosyula, Ayan Datta and Swapan K. Pati, Aromatic superclusters from all-metal aromatic and antiaromatic monomers, [Al4]2- and [Al4]4-, J. Phys. Chem. B. (Letters) 110, 20098 (2006).

  13. Ayan Datta and Swapan K. Pati, Dipolar Interactions and Hydrogen Bonding in Supramolecular Aggregates: Understanding Cooperative Phenomena for 1st Hyperpolarizability, Chemical Society Reviews 35, 1305 (2006).

  14. Reji Thomas, S. Lakshmi, Swapan K. Pati and G. U. Kulkarni, Role of triple bond in 1,2-diphenylacetylene crystal: A Combined Experimental and Theoretical Study, J. Phys. Chem. 24674 (2006).

  15. Gargi Dutta, K. P. S. S. Hembram and G. Mohan Rao, Effects of O-vacancies and C-doping on dielectric properties of ZrO2: A first principles study, App. Phys. Lett. 89, 202904 (2006).

  16. Jaichan Lee, Leejun Kim, Juho Kim, Donggeun Jung and Umesh V. Waghmare, Dielectric properties of BaTiO3 /SrTiO3 ferroelectric thin film artificial lattice, J. of Appl. Phys. 100, 51613 (2006).

  17. S. Tinte, E. Cockayne, B. P. Burton and U. V. Waghmare, The origin of relaxor state in PSN, Phys. Rev. Lett. 97, 137601 (2006).

  18. Su Ying Quek, J. Biener, M. Biener, J. Bhattacharjee, C. M. Friend, U. V. Waghmare and E. Kaxiras, Au-S interaction, J. Phys. Chem. B (Letter) 110, 15663 (2006).

  19. C. Serrao, A. Kundu, J. Bhattacharjee, U. V. Waghmare, S. B. Krupanidhi and C. N. R. Rao, InMnO3: A biferroic, J. Appl. Phys. 100, 76104 (2006).

  20. A. Datta, U. Ramamurthy, S. Ranganathan and U. V. Waghmare, Crystal structures of Mg-Zn-Y alloys: a first-principles study, Computational Materials Science 37, 69 - 73 (2006).

  21. G. Dutta, U. V. Waghmare. T. Vaidya, M. S. Hegde, K. R. Priolkar and P. R. Sarode, Origin of enhanced reducibility/oxygen storage capacity of Ce1-xTixO2 compared to CeO2 or TiO2, Chemistry of Materials 18, 3249 - 3256 (2006).

  22. G. Dutta, U. V. Waghmare. T. Vaidya, M. S. Hegde, K. R. Priolkar and P. R. Sarode, Reducibility of Ce1-xZrxO2: Origin of enhanced oxygen storage capacity, Catalysis Letters 108, 165 - 172 (2006).

  23. J. Bhattacharjee and U. V. Waghmare, Localized Orbital Description of Electronic Structure, Phys. Rev. B 73, (2006).

  24. B. P. Burton, S. Tinte, E. J. Cockayne and U. V. Waghmare, First-principles based simulations of relaxor ferroelectrics, Phase Transitions 79, 91 (2006).

  25. Mousumi Upadhyay-Kahali and U. V. Waghmare, Structure and Stability of Metal diacetates: Interaction between metal ions and carboxylic acid groups, Physics Teacher, Phys Teach 48, 92 (2006).

  26. Deepak Sinha, Srikanth Sastry and G V Shivashankar, Probing mRNA conformational heterogeneity using single-molecule fluorescence anisotropy, Appl. Phys. Lett. 88, 103901 (2006).

  27. Emilia La Nave, Srikanth Sastry and Francesco Sciortino, Investigation of the relation between local diffusivity and local inherent structures in the Kob-Andersen Lennard-Jones model, Phys. Rev. E. 74, 50501 (2006).

  28. P. Kumar, L. Xu, Z. Yan, M. G. Mazza, S. V. Buldyrev, S. H. Chen, S. Sastry and H. E. Stanley, Protein glass transition and liquid-liquid critical point of water, Phys. Rev. Lett. 97, 177802 (2006).

  29. Srikanth Sastry, Emilia La Nave and Francesco Sciortino, Maximum valency lattice gas models, J. Stat. Mech. 012010 (2006).

  30. Valeria Molinero, Srikanth Sastry and Austen Angel, Tuning of Tetrahedrality in a Silicon Potential Yields a Series of Monatomic (Metal-like) Glass Formers of Very High Fragility, Phys. Rev. Lett. 97, 75701 (2006).

  31. S. S. Ashwin, Gautam I. Menon and Srikanth Sastry, The Glass Transition and Liquid-Gas Spinodal Boundaries of Metastable Liquids, Europhys. Lett. 75, 922 (2006).

  32. D. Kabra, N. S. Vidhyadhiraja and K. S. Narayan, Lateral Photovoltaic Effect in Conjugated Polymers Based Structures for Position Sensitive Detectors, Cintelliq-Organics Electronics Conference and Exhibition (2006).

  33. Subir K. Das, Juergen Horbach, Kurt Binder, Michael E. Fisher and Jan V. Sengers, Static and Dynamic Critical Behavior of a Symmetrical Binary Fluid: A Computer Simulation, Journal of Chemical Physics 125, 024506 (2006).

  34. Subir K. Das, Michael E. Fisher, Jan V. Sengers, Juergen Horbach and Kurt Binder, Critical Dynamics in a Binary Fluid: Simulations and Finite-size Scaling, Physical Review Letters 97, 25702 (2006).

  35. Subir K. Das, Sanjay Puri, Juergen Horbach and Kurt Binder, Spinodal Decomposition in Thin Films: Molecular Dynamics Simulations of a Binary Lennard-Jones Fluid Mixture, Physical Review E 73, 31604 (2006).

  36. Subir K. Das, Sanjay Puri, Juergen Horbach and Kurt Binder, Molecular Dynamics Study of Phase Separation Kinetics in Thin Films, Physical Review Letters 96, 16107 (2006).

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