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  1. M. Imam, M. Marathe and S. Narasimhan, Competition between elastic and chemical effects in the intermixing of Ag and Co on Rh(111), J. Chem. Sci. 120, 621 - 626 (2008).

  2. P. Ghosh, R. Pushpa, S. de Gironcoli and S. Narasimhan, Interplay between bonding and magnetism in the binding of NO to Rh clusters, J. Chem. Phys. 128, 194708 (2008).

  3. R. P ushpa, U.V. Waghmare and S. Narasimhan, Bond Stiffening in Small Nanoclusters and its Consequences, Physical Review B 77, 045427 (2008).

  4. M Upadhyay Kahaly, S. Narasimhan and U.V. Waghmare, Size dependence of structural, electronic, elastic and optical properties of selenium nanowires: A first-principles study, J. Chem. Phys. 128, 044718 (2008).

  5. J. Paul and S. Narasimhan, Effect of coordination on bond properties: A first principles study, Bulletin of Materials Science 31, 569 - 572 (2008).

  6. Debabrata Parihari, N. S. Vidhyadhiraja and David E Logan, Interplay between strong correlations and magnetic field in the symmetric periodic Anderson model, Physical Review B 78, 035128 (2008).

  7. D Kabra, J. Verma, N. S. Vidhyadhiraja and K. S. Narayan, Model for Studies of Lateral Photovoltaic Effect in Polymeric Semiconductors, IEEE Sensors Journal 8, 1663 - 1671 (2008).

  8. Pinaki Chaudhuri, Ludovic Berthier, Srikanth Sastry, Tracking heterogeneous dynamics during the α relaxation of a simple glass former, Phys. Rev. Lett. 101, 190601 (2008).

  9. R. Marathe, K. Jain and A. Dhar, Particle current in symmetric exclusion process with time-dependent hopping rates, Journal of Statistical Mechanics 11014 (2008).

  10. Sairam S. Mallajosyula and Swapan K Pati, Benzimidazole modified Single Stranded DNA: Stable Scaffolds for 1-Dimensional Spintronics Constructs  , J. Phys. Chem. B 112, 16982 (2008).

  11. Sairam S. Mallajosyula and Swapan K. Pati, DNA Scaffold for Spintronics Applications: A Theoretical Study, Proceedings of the 53rd DAE Solid State Physics Symposium 39, (2008).

  12. Sairam S. Mallajyosula, Usha H, Ayan Datta and Swapan K. Pati, Molecular Modeling of a chemodosimeter for the selective detection of As(III) ion in water, J. Chem. Sci. 120, 627 (2008).

  13. Reji Thomas, Shrinwantu Pal, Ayan Datta, Mariusz K. Marchew ka, Henryk Ratajczak, Swapan K. Pati and G. U. Kulkarni, Charge density analysis of two proton transfer complexes: Understanding hydr ogen bonding and determination of in-crystal dipole moments, J. Chem. Sci. 120, 613 (2008).

  14. Shrinwantu Pal, Arun K. Manna and Swapan K. Pati, The role of H-bonding and dipole-dipole interactions on the electrical polarizations and charge mobilities in linear arrays of urea, thiourea and their derivatives, J. Chem. Phys. 129, 204301 (2008).

  15. Sairam S. Mallajosyula, J. C. Lin, D. L. Cox, Swapan K. Pati and R. R. P. Singh, Sequence Dependent Electron Transport in Wet DNA: Ab-initio and Molecular Dynamics, Phys. Rev. Lett. 101, 176805 (2008).

  16. Anupama Ghosh, K. S. Subrahmanyan, Katla Sai Krishna, Sudipta Dutta, A. Govindaraj, Swapan K. Pati and C. N. R. Rao, Uptake of H2 and CO2 by Graphene, J. Phys. Chem. C 112, 15704 (2008).

  17. S. Mandal, Swapan K. Pati and S. Natarajan, Synthesis, Structure and Magnetic Properties of a new three-dimensional Iron Phosphite, European J. Inorg. Chem 7, 1386 (2008).

  18. Rakesh Voggu, Shrinwantu Paul, Swapan K. Pati and C. N. R. Rao, Semiconductor to Metal Transition in SWNTs Caused by Interaction with Gold and Platinum Nanoparticles, J. Phys.: Cond. Matt 20, 215211 (2008).

  19. Sudipta Dutta, S. Lakshmi and Swapan K. Pati, Comparative Study of The Electron Conduction in Azulene and Naphthalene, Bulletin of Material Science 31, 353 (2008).

  20. Sudipta Dutta and Swapan K. Pati, External Electric Field Mediated Charge Ordering and Quantum Phase Transition in Low-Dimensional Insulators: A DMRG Study, J. Phys.: Cond. Matt 20, 75226 (2008).

  21. Sudipta Dutta and Swapan K. Pati, Half-Metallicity in Undoped and Boron Doped Graphene Nanoribbons in Presence of Semi-local Exchange-Correlation Interactions, J. Phys. Chem. B 112, 1333 (2008).

  22. K. Raidongia, D. Jagadeesan, M. Upadhyay-Kahaly, U. V. Waghmare, Swapan Pati, M. Eswaramoorthy and C. N. R. Rao, Synthesis, structure and properties of homogeneous BC4N nanotubes, J. Mater. Chem 18, 83 (2008).

  23. Shrinwantu Pal, Ayan Datta and Swapan K. Pati, Role of Dipolar Interactions in Fine-Tuning the Linear and Nonlinear Optical Responses in Porphyrins, Computing Letters 3, 367 (2008).

  24. N. S. John, Swapan K. Pati and G. U. Kulkarni, Electrical characteristics of layered palladium alkanethiolates by conducting atomic force microscopy, Appl. Phys. Lett 92, 13120 (2008).

  25. Sudipta Dutta, S. Lakshmi and Swapan K. Pati, Electron-Electron Interactions on the Edge States of Graphene: A Many Body Configuration Interaction Study, Phys. Rev. B 73412 (2008).

  26. Swapan K. Pati and C. N. R. Rao, Kagome network compounds and their novel magnetic properties, Chem. Comm. Feature Article 4683 - 4693 (2008).

  27. S. Lakshmi, Sudipta Dutta and Swapan K. Pati, Molecular Electronics: Effect of Electric Field, J. Phys. Chem. C 112, 14718 (2008).

  28. Gargi Dutta and Umesh V. Waghmare, Dielectric response in Ce-doped ThO2, Physica B 403, 2197 - 2199 (2008).

  29. Mousumi Upadhyay Kahaly and Umesh V Waghmare, Electronic Structure of Carbon Doped Boron Nitride Nanotubes: A First-Principles Study, J. Nanosci. Nanotechnol. 8, 4041 (2008).

  30. Mousumi Upadhyay Kahaly and Umesh V. Waghmare, Effect of curvature on structures and vibrations of zigzag carbon nanotubes: A first-principles study, Bull. Mater. Sci. 31, 335 (2008).

  31. Takeshi Nishimatsu, Umesh V. Waghmare, Yoshiyuki Kawazoe and David Vanderbilt, Fast molecular dynamics simulation for ferroelectric thin-film capacitors using a first-principles effective Hamiltonian, Phys. Rev. B 78, 104104 (2008).

  32. Jun Hee Lee, U. V. Waghmare and J. Yu, First-Principles Effective Hamiltonian for Ferroelectric Polarization in BaTiO3/SrTiO3 Superlattices, J. Appl. Phys. 103, 124106 (2008).

  33. J. Paul, T. Nishimatsu, Y. Kawazoe and U. V. Waghmare, A first-principles study of phase transitions in ultrathin films of BaTiO3, Pramana 70, 264 (2008).

  34. Tiju Thomas, Dhananjai Pandey and Umesh V. Waghmare, Soft modes at the stacking faults in SiC crystals: First-principles calculations, Phys. Rev. B (Rapid Comm) 77, 121203 (2008).

  35. B. P. Burton, Eric Cockayne, Silvia Tinte and U. V. Waghmare, Effect of nearest neighbor Pb-O divacancy pairs on the ferroelectric-relaxor transition in PSN, Phys. Rev. B 77, 144114 (2008).

  36. Nirat Ray and U. V. Waghmare, Coupling between magnetic ordering and structural instabilities in perovskite biferroics: A first-principles study, Phys. Rev. B 77, 134112 (2008).

  37. Mousumi Upadhyay-Kahaly, S. P. Singh and U. V. Waghmare, Carbon nanotubes with an extended line defect, Small 4, 2209 - 2213 (2008).

  38. Hena Das, Umesh V. Waghmare, T. Saha-Dasgupta and D. D. Sarma, Electronic structure, phonons, and dielectric anomaly in ferromagnetic insulating double pervoskite La2NiMnO6, Phys. Rev. Lett. 100, 186402 (2008).

  39. Kalyan Raidongia, Dinesh Jagadeesan, Mousumi Upadhyay-Kahaly, U. V. Waghmare, Swapan. K. Pati, M. Eswaramoorthy and C. N. R. Rao, Synthesis, structure and properties of homogeneous BC4N nanotubes, J. Mater. Chem. 1, 83 - 90 (2008).

  40. F. R. N. Nabarro, S. Bartolucci Luyckx and U. V. Waghmare, Slip in Tungsten Monocarbides: II A first-principles study, Material Science and Engineering A 483, 9 (2008).

  41. F. R. N. Nabarro, S. Bartolucci Luyckx and U. V. Waghmare, Slip in Tungsten Monocarbides :I. Some experimental observations, Material Science and Engineering A 483, 139 (2008).

  42. A. Datta, U. V. Waghmare and U. Ramamurty, Structure and Stacking Faults in Layered Mg-Zn-Y Alloys: A First-principles Study, Acta Materialia 56, 2531 - 2539 (2008).

  43. A. Das, S. Pisana, B. Chakraborty, S. Piscanec, S. K. Saha, U. V. Waghmare, K. S. Novoselov, H. R. Krishnamurthy, A. K. Geim, A. C. Ferrari and A. K. Sood, Monitoring dopants by Raman scattering in an electrochemically top-gated graphene transistor, Nature Nanotechnology 3, 210 - 215 (2008).

  44. G. Dutta and U. V. Waghmare, Enhanced dielectric response of ZrO2 upon Ti-doping and introduction of O-vacancies, J. Appl. Phys.(comm) 103, 016102 (2008).

  45. Prasenjit Ghosh, J. Bhattacharjee and Umesh V. Waghmare, The Origin of Stability of Helical Structure of Tellurium, J. Phys. Chem. 112, 983 (2008).

  46. Raghani Pushpa, Umesh Waghmare and Shobhana Narasimhan, Bond stiffening in small nanoclusters and its consequences for mechanical and thermal properties, Phys. Rev. B 77, 045427 (2008).

  47. M. Upadhyay-Kahaly and U. V. Waghmare, Contrast in the electronic and magnetic properties of doped carbon and boron-nitride nanotubes: A first-principles Study, J. Phys. Chem. C 112, 3464 - 3472 (2008).

  48. M. Upadhyay-Kahaly, Prasenjit Ghosh, Shobhana Narasimhan and U. V. Waghmare, Size dependence of structural, electronic, elastic and optical properties of selenium nanowires: A first-principles study, J. Chem. Phys. 128, 044718 (2008).

  49. Suchismita Sanyal, U. V. Waghmare, P. R. Subramanian and M. F. X. Gigliotti, Effect of dopants on grain boundary decohesion of Ni: a first principles Study, Applied Physics Letters 93, 223113 (2008).

  50. B. P. Burton, Silvia Tinte, Eric Cockayne and U. V. Waghmare, The effect of nearest neighbor [Pb-O] divacancy pairs on the ferroelectric-relaxor transition in nano-ordered PbSc1/2Nb1/2O3, Integrated Ferroelectrics 101, 37 (2008).

  51. Jaita Paul, T. Nishimatsu, Y. Kawazoe and U. V. Waghmare, Polarization Switching in Epitaxial Films of BaTiO3: A Molecular Dynamics Study, Appl. Phys. Lett. 93, 242905 (2008).

  52. Srijan Kumar Saha, U. V Waghmare, H. R. Krishnamurthy and A. K. Sood, Phonons in few-layer graphene and interplanar interaction: A first-principles study, Phys. Rev. B 78, 165421 (2008).

  53. Umesh V. Waghmare, Theoretical and Computational Studies of Nano-structures and Nanomaterials, The IISc Journal (invited article) (2008). In Press.

  54. Gargi Dutta and Umesh V. Waghmare, Enhanced dielectric response in ZrO2 with Th substitution: A first principles study, Sol. State. Comm. 146, 495 (2008).

  55. Gargi Dutta and Umesh V Waghmare, Ti-doped ThO2: a first-principles study of dielectric properties, J. Phys. D: Applied Physics 41, 205414 (2008).

  56. K. Jain, Loss of least-loaded class in asexual populations due to drift and epistasis, Genetics 179, 2125 (2008).

  57. Subir K. Das, Ali Kerrache, Juergen Horbach and Kurt Binder, Phase behavior and microscopic transport processes in binary metallic alloys: Computer simulation studies, Phase Transformations in Multicomponent Melts (Wiley, Weinheim), ed. D.M. Herlach 141 (2008).

  58. Subir K. Das, Juergen Horbach and Thomas Voigtmann, Structural relaxation in a binary metallic melt: Molecular dynamics computer simulation of undercooled Al80Ni20, Physical Review B 78, 64208 (2008).

  59. Kurt Binder, Subir K. Das, Juergen Horbach and Sanjay Puri, Simulation of surface-controlled phase separation in slit pores: Diffusive Ginzburg-Landau Kinetics versus Molecular Dynamics, Computer Physics Communication 179, 1 (2008).


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