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  1. Alison Hatt, Brent Melot and Shobhana Narasimhan, Harmonic and anharmonic properties of Fe and Ni: Thermal expansion, exchange-correlation errors, and magnetism, Physical Review B 82, 134418 (2010).

  2. Das H, Spaldin NA, Waghmare UV, T Saha-Dasgupta, Chemical control of polar behavior in bicomponent short-period superlattices, Phys. Rev. B 81, 235112 - 235119 (2010).

  3. Tripathi S, Kumar A, Waghmare UV, D Pandey, Effect of NaNbO3 substitution on the quantum paraelectric behavior of CaTiO3, Phys. Rev. B 81, 212101 - 212108 (2010).

  4. Anil Kumar and U V Waghmare, First-principles free energies and Ginzburg-Landau theory of domains and ferroelectric phase transitions in BaTiO3, Phys. Rev. B 82, 05411 - 05419 (2010).

  5. Dutta G, Saha SK, Waghmare UV, Effects of Zr and Ti doping on the dielectric response of CeO2: A comparative first-principles study, Sol. State. Comm. 150, 2020 - 2022 (2010).

  6. Choudhury D, Hazarika A, Venimadhav A, Kakarla C, Delaney KT, Devi S, Mondal P, Nirmala R, Gopalakrishnan J, Spaldin NA, Waghmare UV, Sarma DD, Electric and magnetic polarizabilities of hexagonal Ln(2)CuTiO(6)(Ln = Y, Dy, Ho, Er, and Yb), Phys. Rev. B 82, 134203 - 134210 (2010).

  7. Pradhan GK, Kumar A, Deb SK, UV Waghmare and C Narayana, Elastic and structural instability of cubic Sn3N4 and C3N4 under pressure, Phys. Rev. B 82, 144112 - 144118 (2010).

  8. Smith KC, Fisher TS, Waghmare UV, N de Leew, R Grau-crespo, Dopant-vacancy binding effects in Li-doped magnesium hydride, Phys. Rev. B 82, 134109 - 134117 (2010).

  9. Nishimatsu T, Iwamoto M, Kawazoe Y, UV Waghmare, First-principles accurate total energy surfaces for polar structural distortions of BaTiO3, PbTiO3, and SrTiO3: Consequences for structural transition temperatures, Phys Rev B 82, 134106 - 134112 (2010).

  10. A Gupta, UV Waghmare and MS Hegde, Correlation of Oxygen Storage Capacity and Structural Distortion in Transition-Metal-, Noble-Metal-, and Rare-Earth-Ion-Substituted CeO2 from First Principles Calculation, Chemistry of Materials 22, 5184 - 5198 (2010).

  11. Sandeep Kumar, KPSS Hembram, U V Waghmare, Intrinsic buckling strength of graphene: First-principles density functional theory calculations, Phys. Rev. B 82, 11541 (2010).

  12. Kumar A, Kumar P, Waghmare UV, ... AK Sood, First-principles analysis of electron correlation, spin ordering and phonons in the normal state of FeSe1-x, Journal of Physics Cond Mat 22, 385701 - 385708 (2010).

  13. N Dzade, ...., U V Waghmare, Silicene and transition metal based materials: prediction of a two-dimensional piezomagnet, Journal of Physics Cond Mat 22, 375502 - 375510 (2010).

  14. Srikanth Sastry, Illuminating Liquid Polymorphism in Silicon (Commentary), Proc. Natl. Acad. Sci. (US) 107, 17063 - 17064 (2010).

  15. S. V. Buldyrev, P. Kumar, S. Sastry, H. E. Stanley and S. Weiner, Hydrophobic Collapse and Cold Denaturation in the Jagla Model of Water [Proc. Lausanne CECAM Conference], J. Phys. Condens. Matter 22, 284109 (2010).

  16. Subir K. Das and Kurt Binder, Does Young's equation hold on the nanoscale? A Monte Carlo test for the binary Lennard-Jones fluid, Europhysics Letters 92, 26006 (2010).

  17. Kurt Binder and Subir K. Das, Computer Simulations of Phase Diagrams, Critical Phenomena and Interfacial Properties of fluids, AIP Conference Proceedings 1319, 129 - 140 (2010).

  18. S. Mehendale, Y. Girard, V. Repain, C. Chacon, J. Lagoute, S. Rousset, M. Marathe and S. Narasimhan, Ordered Surface Alloy of Bulk-Immiscible Components Stabilized by Magnetism, Phys. Rev. Lett 105, 056101 (2010).

  19. K. S. Subrahmanyam, Arun K. Manna, Swapan K. Pati, and C. N. R. Rao, A study of graphene decorated with metal nanoparticles, Chem. Phys. Lett 497, 70 - 75 (2010).

  20. Benjamin J. Block, Subir K. Das, Martin Oettel, Peter Virnau and Kurt Binder, Curvature Dependence of Surface Free Energy of Liquid Drops and Bubbles: A Simulation Study, Journal of Chemical Physics (Research Highlight) 133, 154702 (2010).

  21. M Maiti, M Rao, S Satry, Competition between folding and aggregation in a model for protein solutions, Eur. Phys. J. E 32, 217 - 221 (2010).

  22. Smarajit Karmakar, Chandan Dasgupta, and Srikanth Sastry, Comment on “Scaling Analysis of Dynamic Heterogeneity in a Supercooled Lennard-Jones Liquid”, Phys. Rev. Lett. 105, 019801 (2010).

  23. Smarajit Karmakar, Chandan Dasgupta, Srikanth Sastry, Analysis of Dynamic Heterogeneity in a Glass Former from the Spatial Correlations of Mobility, Phys. Rev. Lett. 105, 015701 (2010).

  24. Prabhat K. Jaiswal, Sanjay Puri and Subir K. Das, Kinetics of Surface Enrichment: A Molecular Dynamics Study, Journal of Chemical Physics (Research Highlight) 133, 154901 (2010).

  25. Arun K. Manna and Swapan K. Pati, Doping single-walled carbon nanotubes through molecular charge-transfer: a theoretical study, Nanoscale 2, 1190 - 1195 (2010).

  26. S. Mohakud, Alex P. Andrews and S. K. Pati, Ambipolar charge transport in α-oligofurans: A theoretical study, J. Phys. Chem. C 114, 20436 - 20442 (2010).

  27. Sudipta Dutta and Swapan K. Pati, Novel Properties of Graphene Nanoribbons: A Review, J. Mater. Chem 20, 8207 - 8223 (2010).

  28. Shaista Ahmad, Subir K. Das and Sanjay Puri, Kinetics of Phase Separation in Fluids: A Molecular Dynamics Study, Rapid Communication in Physical Review E 82, 040107 (2010).

  29. Pinaki Chaudhuri, Ludovic Berthier, Srikanth Sastry, Jamming transitions in amorphous packings of frictionless spheres occur over a continuous range of volume fractions, Phys. Rev. Lett 104, 165701 (2010).

  30. Asha Gupta, Anil Kumar, M.S. Hegde, and Umesh Waghmare, Structure of Ce1-xSnxO2 and its relations to oxygen storage property from first-principles analysis, J. Chem. Phys. (2010). In Press.

  31. Suman Majumder and Subir K. Das, Domain coarsening in two dimensions: Conserved dynamics and finite-size scaling  , Rapid Communication in Physical Review E 81, 050102 (2010).

  32. Kurt Binder, Sanjay Puri, Subir K. Das and Juergen Horbach, Phase Separation   in Confined Geometries, Journal of Statistical Physics 138 , 51 - 84 (2010).

  33. Sairam S. Mallajosyula and Swapan K. Pati, Towards DNA Conductivity : A Theoretical Perspective (A Review), J. Phys. Chem. Lett. 1, 1881 - 1894 (2010).

  34. Raidongia K, Nag A, Hembram KPSS, Waghmare UV, Datta R, Rao CNR, BCN: A Graphene Analogue with Remarkable Adsorptive Properties, Chemistry European Journal A 16, 149 - 157 (2010).

  35. Pradeep Kumar, Surajit Saha, Anil Kumar, D. V. S. Muthu, J. Prakash, S. Patnaik, Umesh V. Waghmare, A. K. Ganguli, and A. K. Sood, Anomalous Raman Scattering from Phonons and Electrons of Superconducting FeSe0.82, Sol. State. Comm. Fast Track (2010). In Press.

  36. Somnath Bhowmick and Umesh V Waghmare, Anisotropy of the Stone-Wales Defect and Warping of Graphene Nano-ribbons: A First-principles Analysis, Phys Rev B (2010). In Press.

  37. Deepak J., T. Pradeep and U. V. Waghmare, Gold chains through interaction with carbon nanotube bundles: A first-principles study, Journal of Physics Cond Mat. (2010). In Press.

  38. Angshuman Nag, Kalyan Raidongia, Kailash P. S. S. Hembram, Ranjan Datta, Umesh V. Waghmare, and C. N. R. Rao, Graphene Analogues of BN: Novel Synthesis and Properties, ACS Nano (2010). In Press.

  39. Debraj Choudhury, Adyam Venimadhav, Chandrasekhar Kakarla, Kris T. Delaney, P. Sujatha Devi, P. Mondal, R.Nirmala, J. Gopalakrishnan, Nicola A. Spaldin, Umesh V. Waghmare, D. D. Sarma, Unusual dielectric response in B-site disordered hexagonal transition metal oxides, Appl. Phys. Lett. (2010). In Press.

  40. C. M. Nagaraja, J. N. Behera, Tapas. K. Maji, Swapan K. Pati and C. N. R. Rao, Organically-templated Kagomé compounds containing two transition metal ions, Dalton Transactions 39, 6947 (2010).

  41. H. S. S. Ramakrishna Matte, A. Gomathi, Arun K. Manna, Dattatray J. Late, Ranjan Datta, Swapan K. Pati and C. N. R. Rao, Graphene analogues of MoS2 and WS2, Angew. Chem. 49, 4059 (2010).

  42. G. Prevot, Y. Girard, V. Repain, S. Rousset, A. Coati, Y. Garreau, J. Paul, N. Mammen and S. Narasimhan, Elastic Displacements and Step Interactions on Metallic Surfaces: GIXD and ab initio study of Au(332), Physical Review B 81, 075415 (2010).

  43. Kalyan Raidongia, K. P. S. S. Hembram, Umesh V. Waghmare, M. Eswaramoorthy, C. N. R. Rao, Synthesis, Structure, and Properties of Mesoporous B/C/N Microspheres, ZAAC 636, 30 - 35 (2010).

  44. Bivas Saha, J Acharya, T Sands and U V Waghmare, Electronic structure, phonons, and thermal properties of ScN, ZrN, and HfN: A first-principles study, J. of Appl. Phys. 107, 033715 (2010).

  45. Madhvendra Nath Tripathi, Umesh Vasudeo Waghmare, Thimmasandra Narayan Ramesh, and P. Vishnu Kamath, Polytypism and Stacking Disorders in Nickel Hydroxide: A First-Principles Study , Journ. Electrochemical Soc 157A, 280 - 286 (2010).

  46. Joydeep Bhattacharjee and Umesh Waghmare, Wannier orbital overlap population (WOOP), Wannier orbital position population (WOPP) and the origin of anomalous dynamical charges, Physics Chem. Chem. Phys (2010). In Press.

  47. Sudipta Dutta and Swapan K. Pati, Edge reconstructions induces magnetic and metallic behavior in zigzag graphene nanoribbons, Carbon 48, 4409 - 4413 (2010).

  48. A. Datta, S. S. Mallajosyula and S. K. Pati, Computational Studies on Molecules with Unusual Aromaticity: What to Expect? (Book Chapter), Taylor and Francis (2010).

  49. Prakash Parida, Anasuya Kundu and Swapan K. Pati, Organometallic Vanadium-Anthracene and its B-N Analogue: Efficient Spin Filters, Phys. Chem. Chem. Phys. 12, 6924 - 6927 (2010).

  50. A. H. Pandith and S. K. Pati, Conformational Analysis and Vibrational Circular Dichroism of tris(ethylenediamine)ruthenium(II) Complex : A Theoretical Study, J. Phys. Chem. A 114, 87 - 92 (2010).


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