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  1. Ayan Datta, Neena S. John, G.U. Kulkarni and Swapan K. Pati, Aromaticity in Stable Tiara Nickle Thiolates: Computational and Structural Analysis, J. Phys. Chem. A (Letters) 109, 11647 (2005).

  2. Swapan K. Pati and C. N. R. Rao, Role of spin magnitude of the magnetic ion in determining the frustration and low-temperature properties of kagome lattices, J. Chem. Phys. 123, 234703 (2005).

  3. S. Lakshmi and Swapan K. Pati, Current-voltage characteristics in donor-acceptor systems: Implications of a spatially varying electric field, Phys. Rev. B (Brief report) 72, 193410 (2005).

  4. Ayan Datta and Swapan K. Pati, New examples of metalloaromatic Al-clusters: (Al4M4)Fe(CO)3 (M = Li, Na and K) and (Al4M4)2Ni : rationalization for possible synthesis, Chemical Communications 5032 (2005).

  5. Sukhendu Mandal, Swapan K. Pati, Mark. A. Green and Srinivasan Natarajan, Inorganic-organic hybrid compounds : Synthesis, structure, and magnetic properties of the first organically templated iron oxalate-phosphite, [C4N2H12][FeII4(HPO3)2(C2O4)3], possessing infinite Fe-O-Fe Chains, Chem. Mater. 17, 2912 (2005).

  6. Ayan Datta, and Swapan K. Pati, Stable transition metal complexes of an all-metal antiaromatic molecule (Al4Li4):Role of Complexations, J. Am. Chem. Soc. 127, 3496 (2005).

  7. Ayan Datta, Daly Davis, K. Sreekumar and Swapan K. Pati, Odd - even oscillations in 1st hyperpolarizabilities of dipolar chromophores: Role of conformations of spacers, J. Phys. Chem. 4112 (2005).

  8. Ayan Datta and Swapan K. Pati, Nonlinear Optical Properties in Calix[n]arenes: Orientation Effects of Monomers, Chem. Eur. J. 11, 4961 (2005).

  9. S. Lakshmi, Ayan Datta and Swapan K. Pati, Long range electron transfer across pi-conjugated systems: Role of electron correlations, Phys. Rev. 45131 (2005).

  10. Ayan Datta and Swapan K. Pati, Rationalization of pi-sigma (anti)aromaticity in all-metal molecular cluster, J. Chem. Theory & Compt. 1, 824 (2005).

  11. Sairam S. Mallajosyula, Ayan Datta and Swapan K. Pati, Structure and Electronic Properties of the Watson-Crick Base Pairs: Role of Hydrogen Bonding, Syn. Metals 155, 398 (2005).

  12. Ayan Datta and Swapan K. Pati, Proton-Pump Mechanism in Retinal Schiff Base: On the Molecular Structure of the M-State, Syn. Metals 155, 402 (2005).

  13. S. Mandal, Swapan K. Pati, M. A. Green, S. Natarajan, The First One-Dimensional Iron Phosphite�??Phosphate, [FeIII(2,2�??-bipyridine)(HPO3)(H2PO4)]: Synthesis, Structure, and Magnetic Properties, Chem. Mater. 7, 638 (2005).

  14. S. Lakshmi and Swapan K. Pati, Negative Differential Resistance in a One-dimensional Molecular Wire with Odd Number of Atoms, Pramana 65, 593 (2005).

  15. Daly Davis, K. Sreekumar and Swapan. K. Pati, Designing effective nonlinear optical (NLO) materials with chiral substituents, Syn. Metals 155, 384 (2005).

  16. Ayan Datta and Swapan K. Pati, Linear and Nonlinear Optical Polarizabilities in Supramolecular Aggregates : Effects of Hydrogen Bonding and Dipolar Interactions, J. Mol. Struct. (Theochem) 756, 97 (2005).

  17. S. A. Prosandeev, U. Waghmare, I. Levin and J. Maslar, First-order Raman spectra of AB'1/2B''1/2O3 double perovskites, Phys. Rev. B. 71, 214307 (2005).

  18. J. Bhattacharjee and U. V. Waghmare, Geometric Phases and Wannier Functions in 1-dimension, Phys. Rev. 45106 (2005).

  19. J. Neaton, C Ederer, U. V. Waghmare, N A Spaldin and K. M. Rabe, First-principles Study of Spontaneous Polarization of Multiferroic BiFeO3, Phys Rev B 71, 14113 (2005).

  20. M. H. F. Sluiter, Y. Kawazoe, P. Sharma, A. Inoue, A. R. Raju, C. Rout and U. V. Waghmare, First-principles based design and experimental evidence for a ZnO-based Ferromagnet at Room Temperature, Phys. Rev. Lett. 94, 187204 (2005).

  21. J. Neaton, C Ederer, U V Waghmare, N A Spaldin and K. M. Rabe, Spontaneous Polarization of BiFeO3, Phys Rev B 71, 14113 (2005).

  22. L. Kim, J. Kim, U. Waghmare, J. Donggeun and J. Lee, Lattice Instabilities of BaTiO3/SrTiO3 Artificial Superlattice, Integrated Ferroelectrics 73, 3 - 10 (2005).

  23. Pio Baettig, C Schelle, R LeSar, U V Waghmare and N. A. Spaldin, First-principles Predictions of Lead-free Ferroelectrics, Chemistry of Materials 17, 1376 (2005).

  24. C. Serrao, A. Kundu, S. B. Krupanidhi, U. V. Waghmare and C. N. R. Rao, Biferroic YCrO3, Phys. Rev. B 72, 220101 R (2005).

  25. L. L. Kim, J. Kim, U. V. Waghmare, D. Jung and J. C. Lee, Structural transition and dielectric response of an epitaxially strained BaTiO3/SrTiO3 superlattice: A first-principles study, Phys. Rev. B 72, 214121 (2005).

  26. D. M. David. Jeba Singh, T. Pradeep, J. Bhattacharjee and U. V. Waghmare, Novel cage clusters of MoS2 in the gas phase, J. Phys. Chem. A Letters 109, 7339 (2005).

  27. L. Kim, J. Kim, D. Jung, J. C. Lee and U. V. Waghmare, Polarization of strained BaTiO3/SrTiO3 artificial superlattice: First-principles study, Appl. Phys. Lett. 87, 052903 (2005).

  28. B. P. Burton, E. J. Cockayne and U. V. Waghmare, Correlations between nano-scale chemical- and polar-order in relaxor ferroelectrics and the length scale for polar nano-regions, Phys. Rev. B. 72, 64113 (2005).

  29. V. V. Bhat, A. M. Umarji, V. B. Shenoy and U. V. Waghmare, Diffuse Ferroelectric Phase Transitions in Pb-substituted PbFe12Nb12O3, Phys. Rev. B. 72, 14104 (2005).

  30. J. Wang, J. Neaton, H. Zheng, V. Nagarajan, S. B. Ogale, B. Liu, D. Viehland, V. Vaithyanathan, D. G. Schlom, U. V. Waghmare, N. Spaldin, K. M. Rabe, M. Wuttig and R. Ramesh, Epitaxial BiFeO3 Multiferroic Thin Film Heterostructures, Science 307, 1203b (2005).

  31. Tomas Oppelstrup, Babak Sadigh, Srikanth Sastry and Mikhail Dzugutov, Universality of liquid dynamics, arXiv:cond-mat/0509458v1 1 - 4 (2005).

  32. Pradip K. Ghorai, A. V. Anil Kumar, Srikanth Sastry and S. Yashonath, Diffusion maximum as a function of size in dense liquids, Phys. Rev. E 72, 30202 (2005).

  33. N S Vidhyadhiraja and David E Logan, Optical and transport properties of heavy fermions: theory compared to experiment, Journal of Physics: Condensed Matter 17, 2959 - 2976 (2005).

  34. David E Logan and N S Vidhyadhiraja, Dynamics and transport properties of heavy fermions: theory, Journal of Physics: Condensed Matter 17, 2935 - 2958 (2005).

  35. K. Jain and J. Krug, Evolutionary trajectories in rugged fitness landscapes, Journal of Statistical Mechanics (2005).

  36. K. Jain, Nonuniversal exponents in sandpiles with stochastic particle transfer, Europhysics Letters 71, 8 (2005).

  37. K. Jain, A simple soluble model of active-absorbing state transition, Physical Review E 72, 17105 (2005).

  38. Subir K. Das, Sanjay Puri, Juergen Horbach and Kurt Binder, Kinetics of Phase Separation in Thin Films: Simulations for the Diffusive case, Physical Review E 72, 61603 (2005).

  39. Varsha Banerjee, Subir K. Das and Sanjay Puri, Hysteresis and Magnetization Jumps in the T=0 Dynamics of Spin Glasses, Physical Review E 71, 26105 (2005).

  40. Subir K. Das, Juergen Horbach, M. M. Koza, Suresh M. Chatoth and Andreas Meyer, Influence of Chemical Short--Range Order on Atomic Diffusion in Al--Ni Melts,, Applied Physics Letters 86, 11918 (2005).

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