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  1. Saikat Chakraborty and Subir K. Das, Coarsening in 3D Nonconserved Ising Model at Zero Temperature: Anomaly in structure and surprisingly slow relaxation of order-parameter autocorrelation (Submitted), (2017).

  2. Subhajit Paul and Subir K. Das, Dimension Dependence of Clustering Dynamics in Models of Ballistic Aggregation and Freely Cooling Granular Gas (Submitted), (2017).

  3. Ankush Kumar, N S Vidhyadhiraja and G U Kulkarni, Current distribution in conducting wire networks, Journal of Applied Physics (2017). In Press.

  4. Wasim Raja Mondal, N S Vidhyadhiraja*, T Berlijn, Juana Moreno and Mark Jarrell, Localization of phonons in mass disordered alloys- A typical medium dynamical cluster approach, Physical Review B 96, 014203 (2017).

  5. Mani, Prabu, Sheelam, Anjaiah, Das, Shubhajit, Wang, Guanxiong, Ramani, Vijay, Ramanujam, Kothandaraman, Pati, Swapan and Mandal, Sukhendu, High-Performance Cobalt-based Metal-Organic Framework for Oxygen Reduction Reaction, Submitted, (2017).

  6. S. Roy, M. Roy, A. Bandyopadhyay, S. K. Pati, P. P. Roy and T. K. Maji, Colossal Increase in Electric Current and High Rectification Ratio in a Photo- conducting, Self-cleaning and Luminescent Schottky Barrier NMOF Diode, Submitted, (2017).

  7. P. Vishnoi, S. Rajesh, S. Manjunatha, A. Bandyopadhyay, M. Barua, S. K. Pati and C.N.R. Rao, Chemical doping of phosphorene by holes and electrons through molecular charge transfer, Submitted, (2017).

  8. A. Bandyopadhyay, D. Ghosh and S. K. Pati, Structural and Magnetoelectronic Properties of Point Defects in MXenes from First Principles, Submitted, (2017).

  9. A. Bandyopadhyay, D. Ghosh and S. K. Pati, Sensing and Trapping Hazardous Insecticides by Single Walled Carbon Nanotubes, Submitted, (2017).

  10. Y. Zhang, Y. F. Zhang, S. X. Yang, K.-M. Tam, N. S. Vidhyadhiraja and M. Jarrell, Calculation of two-particle quantities in the typical medium dynamical cluster approximation, Physical Review B 95, 144208 (2017).

  11. Francesca Delchiaro, Arkamita Bandyopadhyay, Gabriele D’Avino, Swapan K. Pati, Alberto Girlando and Anna Painelli, Towards first-principles prediction of valence instabilities in mixed stack charge-transfer crystals, Phys. Rev. B 95, 155125 - 155134 (2017).

  12. Satya N. Guin, Swastika Banerjee, Dirtha Sanyal, Swapan K. Pati and Kanishka Biswas, Nanoscale Stabilization of Nonequilibrium Rock Salt BiAgSeS: Colloidal Synthesis and Temperature Driven Unusual Phase Transition, Chem. Mater. (2017). In Press.

  13. K. Pramoda, U. Gupta, M. Chhetri, A. Bandyopadhyay, S. K. Pati and C. N. R. Rao, Nanocomposites of C3N4 with Layers of MoS2 and Nitrogenated RGO, Obtained by Covalent Cross-Linking: Synthesis, Characterization, and HER Activity, ACS Appl. Mater. Interfaces 9, 10664 - 10672 (2017).

  14. S. Sarkar, S. Banerjee, P. Halappa, D. Kalsi, D. Mumbaraddi, S. Ghara, S. K. Pati, A. Sundaresan, I. D. Silva, S. Rayaprol, B. Joseph and S. C. Peter, Synthetically Tuned Structural Variations in CePdxGe2-x (x = 0.21, 0.32, 0.69) towards Diverse Physical Properties, Inorg. Chem. Frontiers (2017). In Press.

  15. J. Songkhao, Rajdeep Banerjee, Saikat Debnath, S. Narasimhan, N. Wannaprom, P. Vanalabhpatana, N. Seriani, R. Gebauer and P. Thamyongkit, Structure-property relationship of π-extended boron-dipyrromethene derivatives towards optoelectronic applications, Dyes and Pigments 142, 558 - 571 (2017).

  16. G. Mettela, N. Mammen, J. Joardar, S. Narasimhan and G.U. Kulkarni, Non-FCC rich Au crystallites exhibiting unusual catalytic activity,, Nano Research (2017).

  17. Nagamalleswararrao Dasari, N. S. Vidhyadhiraja, Mark Jarrell and Ross. H. Mckenzie, Quantum critical local spin dynamics near the Mott metal-insulator transition in infinite dimensions, Physical Review B 95, 165105 (2017).

  18. Satheeshkumar Elumalai, Arkamita Bandyopadhyay, Sreedhara M.B, Swapan K. Pati, C. N. R. Rao and Masahiro Yoshimura, One-step simultaneous exfoliation and covalent functionalization of MoS2 by amino acids-induced solution processes, ChemNanoMat 3, 172 - 177 (2017).

  19. Bradraj Pandey and Swapan K. Pati, Triplet superfluidity on a triangular ladder with dipolar fermions, Phys. Rev. B (2017). In Press.

  20. Nasrina Parvin, Shiv Pal, Shabana Khan, Shubhajit Das, Swapan K. Pati and Herbert W. Roesky, Unique Approach to Copper(I) Silylene Chalcogenone Complexes, Inorg. Chem 56, 1706 - 1712 (2017).

  21. Arkamita Bandyopadhyay, Dibyajyoti Ghosh, Nisheal M Kaley and Swapan K Pati, Photocatalytic Activity of g-C3N4 Quantum Dots in Visible Light: Effect of Physico-Chemical Modifications, J. Phys. Chem. C 121, 1982 - 1989 (2017).

  22. Dibyajyoti Ghosh and Swapan K. Pati, Trapping of Gaseous Pollutants on Defective N-doped Graphene, Phys. Chem. Chem. Phys. 19, 636 - 643 (2017).

  23. Shubhajit Das and Swapan K. Pati, On the Mechanism of Frustrated Lewis Pair Catalysed Hydrogenation of Carbonyl Compounds, Chem-Euro. J 23, 1078 - 1085 (2017).

  24. Subir K. Das and Saikat Chakraborty, Kinetics of Ferromagnetic Ordering in 3D Ising Model: How far do we understand the case of a zero temperature quench?, The European Physical Journal Special Topics 226, 765 - 777 (2017).

  25. Subir K. Das, Pattern, growth, and aging in aggregation kinetics of a Vicsek-like active matter model, Journal of Chemical Physics 146, 044902 (2017).

  26. Jiarul Midya and Subir K. Das, Finite-size scaling study of dynamic critical phenomena in a vapor-liquid transition, Journal of Chemical Physics 146, 044503 (2017).

  27. Subhajit Paul and Subir K. Das, Ballistic aggregation in systems of inelastic particles: Cluster growth, structure and aging, Physical Review E 96, 012105 (2017).

  28. Jiarul Midya and Subir K. Das, Droplet growth during vapor-liquid transition in a 2D Lennard-Jones fluid, Journal of Chemical Physics 146, 024503 (2017).

  29. Jiarul Midya and Subir K. Das, Kinetics of Vapor-Solid Phase Transitions: Structure, Growth and Mechanism, Physical Review Letters 118, 165701 (2017).

  30. Yi Zhang, R. Nelson, Elisha Siddiqui, K.-M. Tam, U. Yu, T. Berlijn, W. Ku, N. S. Vidhyadhiraja, J. Moreno and M. Jarrell, Generalized multiband typical medium dynamical cluster approximation: Application to (Ga,Mn)N, Physical Review B 94, 224208 (2016).

  31. Sudeshna Sen, Hanna Terletska, Juana Moreno, N. S. Vidhyadhiraja* and Mark Jarrell, Local theory for Mott-Anderson localization, Physical Review B 94, 235104 (2016).

  32. Saikat Basu, Suman Majumder, Sabyasachi Sutradhar, Subir K. Das and Raja Paul, Phase segregation in a binary fluid confined inside a nanopore, Europhysics Letters 116, 56003 (2016).

  33. Pallavi Bothra and Swapan K. Pati, Activity of Water Oxidation on Pure and (Fe, Ni, and Cu)-Substituted Co3O4, ACS Energy Lett. 1, 858 - 862 (2016).

  34. R. Jana, A. Bhim, P. Bothra, S. K. Pati and P. C. Sebastian, Electrochemical Dealloying of PdCu3 Nanoparticles to Achieve Pt-like Activity for the Hydrogen Evolution Reaction, ChemSusChem 9, 2922 - 2927 (2016).

  35. V. Rajaji, P. S. Malavi, SSRKC Yamijala, Y.A. Sorb, U. Dutta, S. N. Guin, B. Joseph, S. K. Pati, S. Karmakar, K. Biswas and C. Narayana, Pressure induced structural, electronic topological and semiconductor to metal transition in AgBiSe2, Appl. Phys. Lett 109, 171903 - 171905 (2016).

  36. S. Roy, A. Hazra, A. Bandyopadhyay, D. Raut, P. Madhuri, D. S. Rao, U. Ramamurty, S. K. Pati, S. K. Prasad and T. K. Maji, Reversible Polymorphism, Liquid Crystallinity, and Stimuli-Responsive Luminescence in a Bola-amphiphilic π-System: Structure–Property Correlations Through Nanoindentation and DFT Calculations, J. Phys. Chem. Lett. 7, 4085 - 4092 (2016).

  37. S. Sanyal, A. Painelli, S. K. Pati, F. Terenziani and C. Sissa, Aggregates of quadrupolar dyes for two-photon absorption: the role of intermolecular interactions, Phys. Chem. Chem. Phys. 18, 28198 - 28208 (2016).

  38. Madhuri Mukhopadhyay, Bradraj Pandey and Swapan K Pati, Tuning the optically bright and dark states of doped graphene quantum dots, Phys. Rev. Appl. (2016). In Press.

  39. Y. V. Suseela, Shubhajit Das, Swapan K pati and T. Govindaraju, Imidazolyl-Naphthalenediimide Based Threading Intercalators of DNA, ChemBioChem 17, 2162 - 2172 (2016).

  40. Nagamalleswararao Dasari, S. R. K. C. Sharma Yamijala, Manish Jain, T. Saha Dasgupta, Juana Moreno, Mark Jarrell and N. S. Vidhyadhiraja, A first principles investigation of cubic BaRuO3: A Hund's metal, Physical Review B 94, 085143 (2016).

  41. Nagamalleswararao Dasari, Wasim Raja Mondal, Peng Zhang, Juana Moreno, Mark Jarrell and N. S. Vidhyadhiraja, A multi-orbital iterated perturbation theory for model Hamiltonians and real material-specific calculations of correlated systems, European Physical Journal B 89, 202 (2016).

  42. Sudeshna Sen and N. S. Vidhyadhiraja, Quantum critical Mott transitions in a bilayer Kondo insulator-metal model system, Physical Review B 95, 155136 (2016).

  43. Swagata Acharya, Amal Medhi, N S Vidhyadhiraja and A Taraphder, Feasibility of a metamagnetic transition in correlated systems, Journal of Physics: Condensed Matter 28, 116001 (2016).

  44. Shuo Liu, B. Phillabaum, E. W. Carlson, K. A. Dahmen, N. S. Vidhyadhiraja, M. M. Qazilbash and D. N. Basov, Random Field Driven Spatial Complexity at the Mott Transition in VO2, Physical Review letters 116, 036401 (2016).

  45. S. A. Adalikwu, A. Chakraborty, A. Hazra, D. Ghosh, S. K. Pati and T. K. Maji, 2D coordination polymer composed of 1D {NiII(μ-O)(μ-H2O)NiII}n ferromagnetic chains: Modulation of magnetic properties based on dehydration and rehydration, Polyhedron 115, 276 - 281 (2016).

  46. S. N. Guin, S. Banerjee, D. Sanyal, Swapan K Pati and K. Biswas, Origin of the Order–Disorder Transition and the Associated Anomalous Change of Thermopower in AgBiS2 Nanocrystals: A Combined Experimental and Theoretical Study, Inorg. Chem 55, 6323 - 6331 (2016).

  47. Sananda Biswas and Shobhana Narasimhan, Bromine as a Preferred Etchant for Si Surfaces in the Supersaturation Regime: Insights from Calculations of Atomic Scale Reaction Pathways, J. Phys. Chem. C 120, 15230 - 15234 (2016).

  48. Pallavi Bothra, Mohnish Pandey and Swapan K. Pati, Size-Selective electrocatalytic activity of (Pt)n/MoS2 for oxygen reduction reaction, Catalysis Science & Technology 6, 6389 - 6395 (2016).

  49. Mohnish Pandey, Pallavi Bothra and Swapan K Pati, Phase Transition of MoS 2 Bilayer Structures, J. Phys. Chem. C 120, 3776 - 3780 (2016).

  50. Arkamita Bandyopadhyay and Swapan K Pati, Role of Donor Acceptor Macrocycles in Sequence Specific Peptide Recognition and their Optoelectronic Properties: A Detailed Computational Insight, Phys. Chem. Chem. Phys. 18, 20682 - 20690 (2016).

  51. Pallavi Bothra and Swapan K Pati, Towards methanol synthesis from CO2 and H2 on Iridium clusters, (2016).

  52. P. Kumar, SRKC Chaitanya Sharma and Swapan K Pati, Optical Unzipping of Carbon Nanotubes in Liquid Media, J. Phys. Chem. C 120, 16985 - 16993 (2016).

  53. Swastika Banerjee and Swapan K Pati, Anodic performance of Black Phosphorus in Magnesium-ion Battery: The Significance of Mg-P Bond-synergy, Chem. Commun. 52, 8381 - 8384 (2016).

  54. Swastika Banerjee and Swapan K Pati, Charge-Transport Anisotropy in Black Phosphorus: Critical dependence on the number of layers, Phys. Chem. Chem. Phys. 18, 16345 - 16352 (2016).

  55. Benjamin Trefz, Subir K. Das, Sergei A. Egorov, Peter Virnau and Kurt Binder, Activity mediated phase separation: Can we understand phase behavior of the nonequilibrium problem from an equilibrium approach?, Journal of Chemical Physics 144, 144902 (2016).

  56. Bradraj Pandey, Sudipta Dutta and Swapan K Pati, Breakdown of electron-pairs in presence of electric field of a superconducting ring, J. Phys. Cond. Matter 28, 195601 - 195607 (2016).

  57. Swastika Banerjee, Siamkhanthang Neihsial and Swapan K Pati, First-principles Design of a Borocarbonitride based Anode for Superior Performance in Sodium-ion Battery and Capacitor, J. Mater. Chem. A 4, 5517 - 5527 (2016).

  58. Dibyajyoti Ghosh, Prakash Parida and Swapan K Pati, Spin-State Switching of Manganese Porphyrin by Conformational Modification, J. Phys. Chem. C 120, 3625 - 3634 (2016).

  59. Ritesh Haldar, Komal Prasad, Pralok K. Samanta, Swapan K. Pati, and Tapas Kumar Maji, Luminescent Metal-Organic Complexes of Pyrene or Anthracene Chromophores: Energy Transfer Assisted Amplified Exciplex Emission and Al3+ Sensing, Cryst. Growth Des. 16, 82 - 91 (2016).

  60. Saikat Chakraborty and Subir K. Das, Fractality in persistence decay and domain growth during ferromagnetic ordering: Dependence upon initial correlation, Physical Review E 93, 032139 (2016).

  61. C. E. Ekuma, S.-X. Yang, H. Terletska, K.-M. Tam, N. S. Vidhyadhiraja, J. Moreno and M. Jarrell, Metal-insulator transition in a weakly interacting disordered electron system, Physical Review B 92, 201114 (2015).

  62. Sumanta Sarkar, Swastika Banerjee, Rajkumar Jana, Ramesh Siva, Swapan K Pati, Mahalingam Balasubramanian and Sebastian C Peter, Eu3Ir2In15: A Mixed-Valent and Vacancy-Filled Variant of the Sc5Co4Si10 Structure Type with Anomalous Magnetic Properties, Inorg. Chem 54, 10855 - 10864 (2015).

  63. Dibyajyoti Ghosh, Prakash Parida, and Swapan K. Pati, Stable Line Defects in Silicene, Phys. Rev. B 92, 195136 - 195146 (2015).

  64. Shubhajit Das, Pralok K Samanta and Swapan K Pati , Watson-Crick Base Pairing, Electronic and Photophysical Properties of Triazole Modified Adenine Analogues: A Computational Study, New Journal of Chemistry 39, 9249 - 9256 (2015).

  65. Swastika Banerjee and Swapan K. Pati, Surface Mediated Extraction and Photo-response Modulation of Bisphenol A derivatives: A Computational Study, ACS Appl. Mater. Interfaces 7, 23893 - 23901 (2015).

  66. Nisha Mammen, S. de Gironcoli and S. Narasimhan, Substrate Doping: A Strategy for Increasing the Reactivity of Gold Nanocatalysts by Tuning sp Bands, J. Chem. Phys. 143, 144307 (2015).

  67. N. Narayanaswamy, S. Das, P. K. Samanta, K. Banu, G. P. Sharma, N. Mondal, S. K. Dhar, S. K. Pati, and T. Govindaraju, Sequence-Specific Recognition of DNA Minor Groove by an NIR-Fluorescence Switch-On Probe and its potential applications, Nuc. Acids Res. 43, 8651 - 8663 (2015).

  68. Arkamita Bandyopadhyay Swapan K Pati, Tuning the opto-electronic properties of MoS2 Layer using charge transfer interactions: Effect of different donor molecules, Materials Research Express 2, 085003 - 085011 (2015).

  69. Rajiv Kumar Chouhan, Kanchan Ulman and S. Narasimhan, Graphene Oxide as an Optimal Candidate Material for Methane Storage, J. Chem. Phys. 143, 044704 (2015).

  70. C.E.Ekuma, C.Moore, H.Terletska, K.-M.Tam, N.S.Vidhyadhiraja, J.Moreno and M.Jarrell, Finite Cluster Typical Medium Theory for Disordered Electronic Systems, Physical Review B 92, 014209 (2015).

  71. S. Narasimhan, Teaching Density Functional Theory Through Experiential Learning, Proceedings of the XXVI Conference on Computational Physics, CCP2014. (2015). In Press.

  72. Bradraj Pandey, S. Sinha, and Swapan K. Pati , Quantum phases of hardcore bosons in two coupled chains: A density matrix renormalization group study, Phys. Rev. B 91, 214432 - 214438 (2015).

  73. P. Campiglio, R. Breitwieser, V. Repain, S. Guitteny, C. Chacon, A. Bellec, J. Lagoute, Y. Girard, S. Rousset, A. Sassella, M. Imam and S. Narasimhan, Change of cobalt magnetic anisotropy and spin polarization with alkanethiolates self-assembled monolayers, New Journal of Physics 17, 063022 (2015).

  74. V. M. Suresh, Arkamita Bandyopadhyay, Syamantak Roy, S.K. Pati and T. K. Maji, Highly Luminescent Microporous Organic Polymer with Lewis acidic 'Boron' Sites on the Pore Surface: Ratiometric Sensing and Capture of F- Ion, Chem-Euro. J 21, 10799 - 10804 (2015).

  75. Sharma SRKC Yamijala , Madhuri Mukhopadhyay , and Swapan K. Pati, Linear and Nonlinear Optical Properties of Graphene Quantum Dots: A Computational Study, J. Phys. Chem. C 119, 12079 - 12087 (2015).

  76. Dibyajyoti Ghosh, Prakash Parida and Swapan K. Pati, Spin Crossover Molecule based Thermoelectric Junction, Appl. Phys. Lett 106, 193105 - 193108 (2015).

  77. Sudeshna Sen, Juana Moreno, Mark Jarrell and N. S. Vidhyadhiraja, Spectral changes in layered f-electron systems induced by Kondo hole substitution in the boundary layer, Physical Review B 91, 155146 (2015).

  78. K. Vasu, Sharma S. R. K. C. Yamijala, Alla Zak, K. Gopalakrishnan, Swapan. K. Pati, C. N. R. Rao, Clean WS2 and MoS2 Nanoribbons Generated by Laser-Induced Unzipping of the Nanotubes, Small 11, 3916 - 3920 (2015).

  79. Pralok K. Samanta and Swapan K. Pati, Theoretical Understanding of Two-photon-induced Fluorescence of Isomorphic Nucleoside Analogs, Phys. Chem. Chem. Phys. 17, 10053 - 10058 (2015).

  80. J. Das, S. Biswas, A. K. Kundu, S. Narasimhan and K. S. R. Menon, Structure of Cr monolayer on Ag(001): A buried two-dimensional c2x 2 antiferromagnet, Physical Review B 91, 125435 (2015).

  81. Arkamita Bandyopadhyay and Swapan K Pati, Photophysical properties of charge transfer pairs encapsulated inside macrocycle cage: A density functional theory study, Chemical Physics Letters 624, 64 - 68 (2015).

  82. Subir K. Das, Sutapa Roy and Jiarul Midya, Coarsening in Fluid Phase Transitions, Comptes Rendus Physique 16, 303 - 315 (2015).

  83. Jiarul Midya, Suman Majumder and Subir K. Das, Dimensionality Dependence of Aging in Kinetics of Diffusive Phase Separation: Behavior of order-parameter autocorrelation, Physical Review E 92, 022124 (2015).

  84. Sutapa Roy and Subir K. Das, Study of Critical Dynamics in Fluid via Molecular Dynamics in Canonical Ensemble, Europeam Physical Journal E 38, 132 (2015).

  85. Saikat Chakraborty and Subir K. Das, Role of Initial Correlation in Coarsening of a Ferromagnet, European Physical Journal B 88, 160 (2015).

  86. Subir K. Das, Atomistic Simulations of Liquid-Liquid Coexistence in Confinement: Comparison of thermodynamics and kinetics with bulk, Molecular Simulation 41, 382 - 401 (2015).

  87. Naushad Ahmad Kamar and N. S. Vidhyadhiraja, Random local attraction driven metal-superconductor transitions, Journal of Physical Society of Japan 84, 014704 (2015).

  88. Subhajit Paul and Subir K. Das, Dynamics of Clustering in Freely Cooling Granular Fluid, Europhysics Letters 108, 66001 (2014).

  89. Sutapa Roy and Subir K. Das, Finite-size Scaling Study of Shear Viscosity Anomaly at Liquid-Liquid Criticality, Journal of Chemical Physics 141, 234502 (2014).

  90. Shaista Ahmad, Sanjay Puri and Subir K. Das, Phase Separation of Fluids in Porous Media: A molecular dynamics study, Rapid Communication in Physical Review E 90, 040302 (2014).

  91. Jiarul Midya, Suman Majumder and Subir K. Das, Aging in Ferromagnetic Ordering: Full decay and finite-size scaling of autocorrelation, Fast Track Communication in Journal of Physics: Condensed Matter 26, 452202 (2014).

  92. Subir K. Das, Sergei A. Egorov, Benjamin Trefz, Peter Virnau and Kurt Binder, Phase Behavior of Active Swimmers in Depletants: Molecular Dynamics and Integral Equation Theory, Physical Review Letters 112, 198301 (2014).

  93. Pramod Kumar and N. S. Vidhyadhiraja, Kondo-hole substitution in heavy fermions: Dynamics and transport, Physical Review B 90, 235133 (2014).

  94. N. Nagarjun, Manoj Kumar, S. Das, R. Sharma, P. K. Samanta, S. K. Pati, S. Dhar, T. K. Kundu, T. Govindaraju , A Thiazole Coumarin (TC) Turn-On Fluorescence Probe for AT-Base Pair Detection and Multipurpose Applications in Different Biological Systems, Scientific Reports 4, 6476 - 6485 (2014).

  95. S. Koley, M. S. Laad, N. S. Vidhyadhiraja and A. Taraphder, Preformed excitons, orbital selectivity, and charge-density-wave order, Physical Review B 90, 115146 (2014).

  96. Swastika Banerjee and Swapan K. Pati, Criticality of Surface Topology for Charge-carrier Transport Characteristics in Two-Dimensional Borocarbonitrides: Design Principle of an Efficient Electronic Material, Nanoscale 6, 13430 - 13434 (2014).

  97. Dibyajyoti Ghosh, Ganga Periyasamy, Bradraj Pandey and Swapan K. Pati, Computational Studies on Magnetism and Optical Properties of Transition Metal Embedded Graphitic Carbon Nitride Sheet, J. Mater. Chem. C 2, 7943 - 7951 (2014).

  98. Swastika Banerjee, Ganga Periyasamy and Swapan K. Pati, Formation Mechanism and Possible Stereo Control of Bisphenol A derivatives: A Computational Study, J. Phys. Chem. B 118 , 9258 - 9262 (2014).

  99. Sharma SRKC Yamijala, Arkamita Bandyopadhyay and Swapan K Pati, Nitrogen Doped Graphene Quantum Dots as Possible Substrates to Stabilize Planar Conformer of Au20 Over its Tetrahedral Conformer: A Systematic DFT Study, J. Phys. Chem. C 118, 17890 - 17894 (2014).

  100. Dibyajyoti Ghosh, Ganga Periyasamy and Swapan K. Pati, Transition Metal Embedded Two-Dimensional C3N4-graphene Nanocomposite: A Multifunctional Material, J. Phys. Chem. C 118 , 15487 - 15494 (2014).

  101. Dibyajyoti Ghosh, Prakash Parida and Swapan K. Pati, Insertion of Line Defect in Nanoribbons of Graphene, Boron Nitride and Hybrid of them: An AIMD study, J. Phys. Chem. C 118, 14670 - 14676 (2014).

  102. Sharma SRKC Yamijala and Swapan K Pati, Effects of edge passivations on the electronic and magnetic properties of zigzag boron-nitride nanoribbons with even and odd-line stone–wales (5–7 pair) defects, Indian Journal of Physics 88, 931 - 938 (2014).

  103. Kanchan Ulman and Shobhana Narasimhan, Point Defects in Twisted Bilayer Graphene: A Density Functional Theory Study, Physical Review B 89, 245429 (2014).

  104. Sharma SRKC Yamijala, Arkamita Bandyopadhyay and Swapan K Pati, Electronic properties of zigzag, armchair and their hybrid quantum dots of graphene and boron-nitride with and without substitution: A DFT study, Chem. Phys. Lett 603, 28 - 32 (2014).

  105. Kanchan Ulman, Debarati Bhaumik, Brandon C. Wood and Shobhana Narasimhan, Physical Origins of Weak H2 Binding on Carbon Nanostructures: Insight from Ab Initio Studies of Chemically Functionalized Graphene Nanoribbons, J. Chem. Phys. 140, 174708 (2014).

  106. Debosruti Dutta, Brandon C. Wood, Shreyas Y. Bhide, K. Ganapathy Ayappa and Shobhana Narasimhan, Enhanced Gas Adsorption on Graphitic Substrates via Defects and Local Curvature: A Density Functional Theory Study, J. Phys. Chem. C 118, 7741 - 7750 (2014).

  107. Pallavi Bothra and Swapan K. Pati, Improved catalytic activity of Rhodium monolayer modified Nickel (110) Surface for the methane dehydrogenation reaction: A first-principles study, Nanoscale 6, 6738 - 6744 (2014).

  108. Debabrata Maity, Anand Raj, Pralok K. Samanta, D. Karthigeyan, Tapas K. Kundu, Swapan K. Pati, and T. Govindaraju, A Probe for ratiometric near-infrared fluorescence and colorimetric hydrogen sulfide detection and imaging in live cells, RSC Advances (2014). In Press.

  109. Somananda Sanyal, Arun K. Manna and Swapan K. Pati, Functional Corannulene: Diverse Structures, Enhanced Charge Transport and Tunable Opto-Electronic Properties, ChemPhysChem 15, 885 - 893 (2014).

  110. Somananda Sanyal, Arun Kumar Manna and Swapan Pati, BN-Decorated Graphene Nanoflakes for Tunable Opto-electronic and Charge Transport Properties, J. Mater. Chem. C 2, 2918 - 2928 (2014).

  111. Kanchan Ulman, Shobhana Narasimhan and Anna Delin, Tuning Spin Transport Properties and Molecular Magnetoresistance Through Contact Geometry, J. Chem. Phys. 140, 044716 (2014).

  112. Naushad Ahmad Kamar and N. S. Vidhyadhiraja, Site-disorder driven superconductor-insulator transition: A dynamical mean field study, Journal of Physics: Condensed Matter 26, 095701 (2014).

  113. Swastika Banerjee, Ganga Periyasamy and Swapan K. Pati, Possible application of 2D-Boron sheets as Anode Material in Lithium Ion Battery: A DFT and AIMD study, J. Mater. Chem. A 2, 3856 - 3864 (2014).

  114. Pralok K Samanta and Swapan K Pati, Structural and Magnetic Properties of a Variety of Transition Metal Incorporated DNA Double Helices, Chem. Eur. J. 1760 - 1764 (2014).

  115. Dibyajyoti Ghosh, Prakash Parida and Swapan K Pati, Line Defects at the Heterojunction of Hybrid Boron Nitride/Graphene Nanoribbons, J. Mater. Chem. C 2, 392 - 398 (2014).

  116. Madhura Marathe, Alejandra Diaz Ortiz and Shobhana Narasimhan, Ab initio and cluster expansion study of surface alloys of Fe and Au on Ru(0001) and Mo(110): Importance of magnetism, Physical Review B 88, 245442 (2013).

  117. Arun K Manna and Swapan K Pati, Stability and Electronic Structure of Carbon Capsules with Superior Gas Storage Properties: A Theoretical Study, Chem. Phys. 426, 23 - 30 (2013).

  118. Arkamita Bandyopadhyay and Swapan K. Pati, Organic Molecules Adsorption on Single Layer MoS2: A Theoretical Study, Soc. Mat. Chem. Bulletin 4, 1 - 4 (2013).

  119. Pramod Kumar and N. S. Vidhyadhiraja, Dynamics of valence fluctuations in the extended periodic Anderson model, Journal of Physical Society of Japan (Suppl.) (2013). In Press.

  120. N. S. Vidhyadhiraja and Pramod Kumar, Non-Fermi-liquid behavior from dynamical effects of impurity scattering in correlated Fermi liquids, Physical Review B 88, 195120 (2013).

  121. SRKC Sharma Yamijala, Arkamita Bandyopadhyay and Swapan K. Pati, Structural Stability, Electronic, Magnetic and Optical Properties of Rectangular Graphene and Boron-Nitride Quantum Dots: Effects of Size, Substitution and Electric Field, J. Phys. Chem. C 117, 23295 - 23304 (2013).

  122. Dibyajyoti Ghosh, Ganga Periyasamy, and Swapan K Pati, Adsorption of HF Pollutant on Single Vacant 2D Nanosheets: Ab Initio Molecular Dynamics Study, J. Phys. Chem. C 117, 21700 - 21705 (2013).

  123. Pralok K Samanta and Swapan K Pati, Structural, Electronic and Photophysical Properties of Analogous RNA Nucleosides: A Theoretical Study, New Journal of Chemistry 37, 3640 - 3646 (2013).

  124. Sananda Biswas, Sadanand Deshpande, Derren Dunn and Shobhana Narasimhan, Tuning Patterning Conditions by Co-adsorption of Gases: Br2 and H2 on Si(001), J. Chem. Phys. 139, 184713 (2013).

  125. Kanchan Ulman, Rajesh Sathiyanarayanan, R.K. Pandey, K.V.R.M. Murali and Shobhana Narasimhan, Dielectric properties of Si3−ξGeξN4 and Si3−ξCξN4: A density functional study, Journal of Applied Physics 113, 234102 - 234103 (2013).

  126. Kanchan Ulman, Mighfar Imam, Shobhana Narasimhan, Anders Odell and Anna Delin, Theoretical Study of Spin Conduction in the Ni/DTE/Ni Nanohybrid, Nano Hybrids 4, 1 - 20 (2013).

  127. Sutapa Roy and Subir K. Das, Simulation of Transport around the Coexistence Region of a Binary Fluid, Journal of Chemical Physics 139, 064505 (2013).

  128. M. B. Avinash, P. K. Samanta, K. V. Sandeepa, S. K. Pati, and T. Govindaraju, Molecular architectonics of stereochemically constrained pi–complementary functional modules, Eur. J. Org. Chem 2013, 5838 - 5847 (2013).

  129. Sutapa Roy and Subir K. Das, Effects of Domain Morphology on Kinetics of Fluid Phase Separation, Journal of Chemical Physics 139, 044911 (2013).

  130. Saugata Patra and Subir K. Das, A Comparative Study of Nonequilibrium Dynamics in Complex and Real Ginzburg-Landau Equations, European Physical Journal E 36, 130 (2013).

  131. Suman Majumder and Subir K. Das, Effects of Density Conservation and Hydrodynamics on Aging in Nonequilibrium Processes, Physical Review Letters 111, 055503 (2013).

  132. S. Mohakud, Ayan Datta and S. K. Pati, Theoretical Framework for Charge Carrier Mobility in Organic Molecular Solids (Book Chapter, Book Title : "Concepts and Methods in Modern Theoretical Chemistry:Statistical Mechanics" edited by Swapan Kumar Ghosh and Patim Kumar Chattaraj), CRC Press Taylor & Francis Group, ISBN: 978-1-4665-0620-6 163 - 181 (2013).

  133. A. Chakraborty, L. S. Rao, A. K. Manna, S. K. Pati, J. Ribas and T. K. Maji, Discrete dinuclear complex to extended 2D compound in Cu-azido system by controlling coligand stoichiometry: Synthesis and magneto-structural correlations, Dalton Transactions (2013). In Press.

  134. Arkamita Bandyopadhyay, Sharma SRKC Yamijala and Swapan K Pati, Tuning the Electronic and Optical properties of Graphene and Boron-Nitride Quantum Dots through Molecular Charge-transfer Interactions, Phys. Chem. Chem. Phys. 15, 13881 - 13887 (2013).

  135. Arun K. Manna and Swapan K Pati, "Effect of Edge States on the Electronic, Magnetic and Transport Properties of BN-Fused Polyacene Zigzag Nanoribbons", J. Mater. Chem. C 1, 3439 - 3447 (2013).

  136. Robert A. Sayer, Jeffrey D. Engerer, N. S. Vidhyadhiraja and Timothy S. Fisher, Length and temperature dependent 1/f noise in vertical single-walled carbon nanotube arrays  , Journal of Applied Physics 113, 144306 (2013).

  137. Arun K. Manna and Swapan K Pati, "Computational Studies on Non-covalent Interactions of Carbon and Boron Fullerenes with Graphene", ChemPhysChem 14, 1844 - 1852 (2013).

  138. Pallavi Bothra, Ganga Periyasamy, Swapan K. Pati, Methane formation from the hydrogenation of Carbon dioxide on Ni (110) surface - A Density Functional Theoretical Study, Phys. Chem. Chem. Phys. 15, 5701 - 5706 (2013).

  139. Suman Majumder and Subir K. Das, Temperature and Composition Dependence of Kinetics of Phase Separation in Solid Binary Mixtures, Physical Chemistry Chemical Physics 15, 13209 (2013).

  140. Sanjay Puri, Prabhat K. Jaiswal and Subir K. Das, Surface-Directed Spinodal Decomposition and Enrichment in Fluid Mixtures: Molecular Dynamics Simulations, European Physical Journal - Special Topics 222, 961 (2013).

  141. Sutapa Roy and Subir K. Das, Dynamics and Growth of Droplets Close to the Two-Phase Coexistence Curve in Fluids, Soft Matter 9, 4178 - 4187 (2013).

  142. Swastika Banerjee, Ganga Periyasamy and Swapan K. Pati, Structural, optical and hydrogen adsorption properties of B9/metal-B9 clusters: A Density Functional Theoretical Study, Phys. Chem. Chem. Phys. 15 , 8303 - 8310 (2013).

  143. Subir K. Das and Kurt Binder, Nucleation, Crticality and Symmetry, AsiaPacific Physics NewsLetter 2, 25 (2013).

  144. Subir K. Das, Unlocking of Frozen Dynamics in the Complex Ginzburg-Landau Equation, Physical Review E 87, 012135 (2013).

  145. SRKC Sharma Yamijala and Swapan K Pati, Electronic and Magnetic Properties of Zigzag Boron-Nitride Nanoribbons with Even and Odd-line Stone-Wales (5-7 pair) Defects, J. Phys. Chem. C 117 , 3580 - 3594 (2013).

  146. Somananda Sanyal, Arun K. Manna, Swapan K. Pati, Effect of Imide Functionalization on the Electronic, Optical and Charge Transport Properties of Coronene: A Theoretical Study  , J. Phys. Chem. C 117, 825 - 836 (2013).

  147. Arun K. Manna and Swapan K. Pati, Theoretical understanding of single-stranded DNA assisted dispersion of graphene, J. Mater. Chem. B 1, 091 - 100 (2013).

  148. Sasmita Mohakud and Swapan K. Pati, Inter- and Intrachain Charge Transport in Conjugated Organic Polymers: Case Studies for F8BT and F8TT Polymers, (2013).

  149. Shaista Ahmad, Federico Corberi, Subir K. Das, Eugenio Lippiello, Sanjay Puri and Marco Zannetti, Aging and Crossovers in Phase Separating Fluid Mixtures, Physical Review E 86, 061129 (2012).

  150. Subir K. Das, Young C. Kim and Michael E. Fisher, Near Critical Electrolytes: Are the charge-charge sum rules obeyed?, Journal of Chemical Physics 137, 074902 (2012).

  151. Siamkhanthang Neihsial, Ganga Periyasamy, Pralok K. Samanta and Swapan K. Pati, Understanding the Binding Mechanism of Various Chiral SWCNTs and ssDNA: A Computational Study , J. Phys. Chem. B 116, 14754 - 14759 (2012).

  152. Sudeshna Sen and N. S. Vidhyadhiraja, Protocols for characterising quantum transport through nano-structures, Applied Physics Letters 101, 133106 (2012).

  153. Arun K Manna and Swapan K Pati, Designing Tunable Electronic and Magnetic Properties of Graphene: A Theoretical Perspective, Int. J. Mod. Phys. B 22, (2012).

  154. Pralok K Samanta, Arun K Manna and Swapan K Pati, Structural, Electrical and Optical Properties of Metallo Base-Pairs in Duplex DNA: A Theoretical Insight, Chem. Asian J. 7, 2718 - 2728 (2012).

  155. Dibyajyoti Ghosh, Prakash Parida and Swapan Pati, Electronic, Magnetic and Transport Properties of Fen-bis(n-acene) and Fen-bis(n-BNacene)[n=1,2,∞]: A Theoretical Study, J. Phys. Chem. C 116, 18487 - 18494 (2012).

  156. Monojit Bag, N. S. Vidhyadhiraja and K. S. Narayan, Fluctuations in Photocurrent of Bulk Heterojunction Polymer Solar Cells – A Valuable Tool to Understand Microscopic and Degradation Processes, Applied Physics Letters 101, 043903 (2012).

  157. B. Wood, S. Bhide, D. Dutta, V. Kandagal, A. Pathak, S. Punnathanam, K. G. Ayappa and S. Narasimhan, Methane and carbon dioxide adsorption on edge-functionalized graphene: A comparative DFT study, J. Chem. Phys. 137, 054702 - 054703 (2012).

  158. Nagamalleswararao Dasari, P Mandal, A Sundaresan and N S Vidhyadhiraja, Weak ferromagnetism and magnetization reversal in YFe1-xCrxO3, Europhysics Letters 99, 17008 (2012).

  159. M. Miao, J. Kurzman, N. Mammen, S. Narasimhan and R. Seshadri, Trends in the electronic structure of extended gold compounds: Implications for the use of gold in heterogeneous catalysis, Inorganic Chemistry 51, 7569 - 7578 (2012).

  160. M. Marathe, J. Lagoute, V. Repain, S. Rousset and S. Narasimhan, Spin-polarized Surface States on Fe-deposited Au(111) Surface: A Theoretical Study, Surface Science 606, 950 - 955 (2012).

  161. Pralok K Samanta, Arun K Manna, Swapan K Pati, Thieno Analogues of RNA Nucleosides: A Detailed Theoretical Study, J. Phys. Chem. B 76, 7618 - 7626 (2012).

  162. A. Chakraborty, K. L. Gurunatha, A. Muthulakshmi, S. Dutta, S. K. Pati, Tapas Kumar Maji, Assembly of trinuclear and tetranuclear building units of Cu2+ towards two 1D magnetic systems: Synthesis and magneto-structural correlations, Dalton Transactions 41, 5879 - 5888 (2012).

  163. Sutapa Roy and Subir K. Das, Nucleation and Growth of Droplets in Vapor-Liquid Transition, Rapid Communication in Physical Review E 85, 050602 (2012).

  164. Prabhat K. Jaiswal, Sanjay Puri and Subir K. Das, Surface-Directed Spinodal Decomposition: A Molecular Dynamics Study, Physical Review E 85, 051137 (2012).

  165. Shaista Ahmad, Subir K. Das and Sanjay Puri, Crossover in Growth Laws for Phase-Separating Binary Fluids: Molecular Dynamics Simulations, Physical Review E 85, 031140 (2012).

  166. Subir K. Das, Sutapa Roy, Suman Majumder and Shaista Ahmad, Finite-size effects in dynamics: Critical vs coarsening phenomena, Europhysics Letters 97, 66006 (2012).

  167. Subir K. Das, Spiral Dynamics in the Complex Ginzburg-Landau Equation: Disorder vs. Freezing, Europhysics Letters 97, 46006 (2012).

  168. Pralok Kumar Samanta, Ganga Periyasamy, Arun K Manna and Swapan K Pati, Computational Studies on Structural and Optical Properties of Single-stranded DNA encapsulated Silver/Gold cluster, J. Mater. Chem. 22, 6774 - 6781 (2012).

  169. Cristina Sissa; Francesca Terenziani; Anna Painelli; Arun K Manna; Swapan K Pati, Resonance energy transfer between polar charge-transfer dyes: a focus on the limits of the dipolar approximation, Chem. Phys. (2012).

  170. Prabhat K. Jaiswal, Sanjay Puri and Subir K. Das, Hydrodynamic Crossovers in Surface-Directed Spinodal Decomposition and Surface Enrichment, Europhysics Letters 97, 16005 (2012).

  171. Prakash Parida, Ershaad Ahamed Basheer and Swapan K Pati, Cyclopentadienyl-Benzene Based Sandwich Molecular Wires Showing Efficient Spin Filtering, Negative Differential Resistance, and Pressure Induced Electronic Transitions, J. Mater. Chem. 22, 14916 - 14924 (2012).

  172. Sandeep Ghosh, S R K Chaitanya Sharma Y, Swapan K Pati and C. N. R. Rao, Interaction of Halogen Molecules with SWNTs and Graphene, RSC Adv. 2, 1181 - 1188 (2012).

  173. Subir K. Das and Kurt Binder, Thermodynamic properties of a symmetrical binary mixture in the coexistence region, Physical Review E 84, 061607 (2011).

  174. S. Mehendale, M. Marathe, Y. Girard, V. Repain, C. Chacon, J. Lagoute, S. Rousset and S. Narasimhan, Prediction of Reconstruction in Heteroepitaxial Systems Using the Frenkel-Kontorova Model, Physical Review B 84, 195458 (2011).

  175. Pramod Kumar and N. S. Vidhyadhiraja, From mixed valence to the Kondo lattice regime, Journal of Physics: Condensed Matter 23, 485601 (2011).

  176. Subir K. Das and Kurt Binder, Universal Critical Behavior of Curvature Dependent Interfacial Tension, Physical Review Letters 107, 235702 (2011).

  177. Subir K. Das, Young C. Kim and Michael E. Fisher, When is a Conductor not Perfect? Sum Rules fail under Critical Fluctuations, Physical Review Letters 107, 215701 (2011).

  178. Anders Odell, Anna Delin, Borje Johansson, Kanchan Ulman, Shobhana Narasimhan, Ivan Rungger and Stefano Sanvito, Comparison between s- and d-electron mediated transport in a photoswitching dithienylethene molecule using ab initio transport methods, Physical Review B 84, 165402 (2011).

  179. Dibyajyoti Ghosh, Ganga Periyasamy, and Swapan K Pati, Density Functional Theoretical investigation of the aromatic nature of the BN substituted Benzene and four ring polyaromatic hydrocarbons, Phys. Chem. Chem. Phys. 13, 20627 - 20636 (2011).

  180. Debabrata Maity, Arun K. Manna, D. Karthigeyan, Tapas K. Kundu, Swapan K. Pati and T. Govindaraju, Visible-near infrared and fluorescent copper sensors based on julolidine conjugates: selective detection and fluorescence imaging in living cells, Chem. A Euro. J. 17, 11152 - 11161 (2011).

  181. A. Taraphder, S. Koley, N. S. Vidhyadhiraja and Mukul. S. Laad,  Preformed excitonic liquid route to charge density wave in 2H-TaSe 2, Physical Review letters 106, 236405 (2011).

  182. A. Delga, J. Lagoute, V. Repain, C. Chacon, Y. Girard, M. Marathe, S. Narasimhan and S. Rousset, Electronic Properties of Fe Clusters on a Au(111) Surface, Physical Review B 84, 035416 - 035417 (2011).

  183. Sharma Yamijala, Ganga Periyasamy and Swapan K. Pati, Computational Studies on Structural and Excited State Properties of Chlorophyll f with various axial ligands, J. Phys. Chem. A (2011).

  184. K. Mallikarjuna Rao, Bhuvana Thiruvelu, Radha. B, Narendra Kurra, N. S. Vidhyadhiraja and G. U. Kulkarni, Metallic Conduction in NiS2 Nanocrystalline Structures, Journal of Physical Chemistry 115, 10462 - 10467 (2011).

  185. Mighfar Imam and Shobhana Narasimhan, Magnetism of surface alloys of the type MxN1 À x/Rh(1 1 1), Journal of Magnetism and Magnetic Materials 323, 1873 - 1881 (2011).

  186. S. K Pati, T. Enoki and C. N. R. Rao edited, Graphene and its fascinating attributes, World Scientific Publishing Co. Pte. Ltd. Singapore: ISBN: 13-978-981-4329-35-4 (Book is availalble at all e-stores currently) (2011).

  187. Suman Majumder and Subir K. Das, Universality in Fluid Domain Coarsening: The case of vapor-liquid transition, Europhysics Letters 95, 46002 (2011).

  188. H. Barman and N. S. Vidhyadhiraja, Transport and Spectra in the half-filled Hubbard model: A dynamical mean-field study, International Journal of Modern Physics B 25, 2461 - 2479 (2011).

  189. Sabyasachi Mukhopadhyay, Rakesh Voggu, C. N. R. Rao, N. S. Vidhyadhiraja and K. S. Narayan, Lateral photocurrent scanning of donor and acceptor polymers on graphene coated substrates, Japanese Journal of Applied Physics 50, 061602 (2011).

  190. Nisha Mammen, Shobhana Narasimhan and Stefano de Gironcoli, Tuning the Morphology of Gold Clusters by Substrate Doping, JACS 133, 2801 - 2802 (2011).

  191. Kurt Binder, Benjamin J. Block, Subir K. Das, Peter Virnau and David Winter, Monte Carlo Methods for Estimating Interfacial Free Energies and Line Tensions, Journal of Statistical Physics 144, 690 - 729 (2011).

  192. Suman Majumder and Subir K. Das, Diffusive Domain Coarsening : Early-Time Dynamics and Finite-Size Effects, Physical Review E 84, 021110 (2011).

  193. Barun Das, Biswajit Choudhury, A. Gomathi, Arun K. Manna, S. K. Pati, and C. N. R. Rao, Interaction of inorganic nanoparticles with graphene (Inside Cover Page), ChemPhysChem 12, 937 - 943 (2011).

  194. C. Sissa, A. K. Manna, F. Terenziani, A. Painelli and S. K. Pati, Beyond the Förster formulation for resonance energy transfer: the role of dark states, Phys. Chem. Chem. Phys. 13, 12734 - 12744 (2011).

  195. Arun K Manna and Swapan K Pati, Tunable Electronic and Magnetic Properties in BxNyCz Nanohybrids: Effect of Domain Segregation, J. Phys. Chem. C 115, 10842 - 10850 (2011).

  196. Ershaad Ahamed Basheer, Prakash Parida and Swapan K Pati, Electronic and magnetic properties of BNC nanoribbons: a detailed computational study, New J. Phys. 13, 053008 (2011).

  197. D. Parihari, N. S. Vidhyadhiraja and A. Taraphder, Field dependent dynamics in the metallic regime of the half-filled Hubbard model, Journal of Physics: Condensed Matter 23, 055602 (2011).

  198. Sutapa Roy and Subir K. Das, Transport Phenomena in Fluids: Finite-size scaling for critical behavior, Europhysics Letters 94, 36001 (2011).

  199. Subir K. Das and Kurt Binder, Simulation of Binary Fluids Exposed to Selectively Adsorbing Walls: A Method to Estimate Contact Angles and Line Tensions, Molecular Physics 109, 1043 - 1056 (2011).

  200. Arun K. Manna and Swapan K. Pati, Doping of Graphene: A Computational Study (Book Chapter, Book Title: "Graphene and its fascinating attributes" edited by S. K Pati, T. Enoki and C. N. R. Rao), World Scientific Publishing Co. Pte. Ltd. Singapore: ISBN: 13-978-981-4329-35-4 59 - 75 (2011).

  201. Prakash Parida, Swapan K Pati and Anna Painelli, Negative Differential Conductance in Nano-junctions: A Current Constraint Approach, Phys. Rev. B 83, 165404 - 165410 (2011).

  202. S. Mohakud, K. Hijii, S. Miyashita and S. K. Pati,   Effect of Dzyaloshinskii-Moriya Interactions on Kagome Antiferromagnetic Clusters, J. Phys. Chem. Solids (2011).

  203. 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).

  204. 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).

  205. 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).

  206. 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).

  207. 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).

  208. 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).

  209. 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).

  210. 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).

  211. 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).

  212. 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).

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

  214. 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).

  215. 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).

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

  217. 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).

  218. 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).

  219. 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).

  220. 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).

  221. 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).

  222. 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).

  223. 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).

  224. 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).

  225. 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).

  226. 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).

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

  228. 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).

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

  230. 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).

  231. 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).

  232. 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.

  233. 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).

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

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

  236. 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).

  237. 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.

  238. 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.

  239. 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.

  240. 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.

  241. 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.

  242. 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).

  243. 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).

  244. 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).

  245. 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).

  246. 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).

  247. 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).

  248. 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.

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

  250. 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).

  251. 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).

  252. 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).

  253. Abhay. K. Tiwari and N. S. Vidhyadhiraja, Transient and steady state lateral charge transport in polymeric semiconductors.  , Optical and Quantum Electronics (Springer) 41, 787 - 793 (2009).

  254. Subir K. Das, Juergen Horbach and Kurt Binder, Kinetics of phase separation in thin films: Lattice versus continuum models for solid binary mixtures  , Physical Review E 79, 021602 (2009).

  255. P. Ghosh, R. Pushpa, S. de Gironcoli and S. Narasimhan, Effective coordination number: a simple indicator of activation energies for NO dissociation on Rh(100) surfaces, Physical Review B 80, 233406 - 233506 (2009).

  256. M. Marathe, M. Imam and S. Narasimhan, Mixing and Magnetic Properties of Surface Alloys: The Role of the Substrate, Applied Surface Science 256, 449 - 454 (2009).

  257. R. Pushpa, P. Ghosh, S. Narasimhan and S. de Gironcoli, Effective Coordination as a Predictor of Adsorption Energies: a Model Study of NO on Rh(100) and Rh/MgO(100) Surfaces, Physical Review B 79, 165406 (2009).

  258. M. Marathe, M. Imam and S. Narasimhan, Elastic and chemical contributions to the stability of magnetic surface alloys on Ru(0001), Physical Review B 79, 085413 (2009).

  259. M. Imam, M. Marathe and S. Narasimhan, Nix Pt1−x /Rh(111): A Stable Surface Alloy with Enhanced Magnetic Moments, Solid State Communications 149, 559 - 563 (2009).

  260. L. S. Panchakarla, K. S. Subrahmanyam, S. K. Saha, Achutharao Govindaraj, H. R. Krishnamurthy, U. V. Waghmare, C. N. R. Rao, Synthesis, Structure, and Properties of Boron- and Nitrogen-Doped Graphene, Advanced Materials 21, 4726 - 4730 (2009).

  261. Asha Gupta, M. S. Hegde, K. R. Priolkar, U. V. Waghmare, P. R. Sarode and S. Emura, Structural Investigation of Activated Lattice Oxygen in Ce1−xSnxO2 and Ce1−x−ySnxPdyO2−δ by EXAFS and DFT calculation, Chemistry of Materials 21, 5836 - 5847 (2009).

  262. Shibu Saw, Niels L Ellegaard, Walter Kob, Srikanth Sastry, Structural relaxation of a Gel Modeled by Three Body Interactions;, Phys. Rev. Lett 103, 248305 - 248308 (2009).

  263. A. K. Cheetham, M. L. Klein and Swapan K. Pati, Editorial: Special Issue, J. Mater. Chem 19, 4294 (2009).

  264. Maji, Tapas; Mohapatra, Sudip; Hembram, K. P., Waghmare Umesh V., Immobilization of Alkali Metal ions in a 3D Lanthanide-Organic Framework: Selective Sorption and H2 Storage  , Chemistry of Materials 21, 5406 - 5412 (2009).

  265. Asha Gupta, Anil Kumar, Umesh V. Waghmare and M. S. Hegde, Origin of activation of Lattice Oxygen and Synergistic Interaction in Bimetal-Ionic Ce0.89Fe0.1Pd0.01O2−δ Catalyst, Chemistry of Materials 21, 4880 - 4891 (2009).

  266. Ricardo Grau-crespo, K Smith, T S Fisher, N de Leew, Umesh V Waghmare, Thermodynamics of hydrogen vacancies in MgH 2 from first-principles calculations and grand-canonical statistical mechanics  , Phys Rev B (2009). In Press.

  267. D. Gupta, N. S. Vidhyadhiraja and K. S. Narayan, Transport of Photogenerated Charge Carriers in Polymer Semiconductors, Proceedings of the IEEE 97, 1558 - 1569 (2009).

  268. N. S. Vidhyadhiraja, A. Macridin, C. Sen, M. Jarrell and Michael Ma, Quantum Critical Point at Finite Doping in the 2D Hubbard Model: A Dynamical Cluster Quantum Monte Carlo Study, Physical Review Letters 102, 206407 (2009).

  269. Debabrata Parihari, N S Vidhyadhiraja, Magnetoresistance in paramagnetic heavy fermion metals, Journal of Physics: Condensed Matter 21, 405602 (2009).

  270. Smarajit Karmakar, Chandan Dasgupta, Srikanth Sastry, Growing length and time scales in glass forming liquids, Proc. Natl. Acad. Sci.(US) 106, 3675 - 3679 (2009).

  271. Sankaranarayana Pillai Sarish, Sharanappa Nembenna, Herbert W. Roesky, Holger Ott, Aritra Pal, Dietmar Stalke, Sudipta Dutta and Swapan K. Pati, Soluble Molecular Dimers of CaO and SrO Stabilized by a Lewis Acid, Angew. Chem. Int. Ed. 48, 8740 (2009).

  272. S K Saha, C Reddy, H R Krishnamurthy, U V Waghmare, Mechanisms of Molecular Doping of Graphene, Phys. Rev. B. (2009). In Press.

  273. N. Jakse, A. Pasturel, S. Sastry, C. A. Angell, Response to "Comment on 'Dynamic aspects of the liquid-liquid phase transformation in silicon'" [ J.Chem.Phys. 130, 247102 (2009)], J. Chem. Phys. 130, 247103 - 247104 (2009).

  274. Tarun K Mandal, Swapan K Pati and Ayan Datta, Degenerate Intermolecular and Intramolecular Proton-Transfer Reactions: Electronic Structure of the Transition States, J. Phys. Chem. A (Letters) 113, 8147 (2009).

  275. Jithesh K, Govind, U V Waghmare and S M Shivaprasad, In monolayer on Si (111) surface, Appl. Surf. Sci. (2009). In Press.

  276. Hena Das, Umesh V. Waghmare, T. Saha-Dasgupta, and D. D. Sarma, , Phys. Rev. B. (2009). In Press.

  277. Paul Jaita, Nishimatsu Takeshi, Kawazoe Yoshiyuki, U V Waghmare, Polarization rotation, switching, and electric-field--temperature phase diagrams of ferroelectric BaTiO3: A molecular dynamics study, Phys. Rev. B (2009). In Press.

  278. Jun Hee Lee, Jaejun Yu, and U. V. Waghmare, Origin of reduced polarizations in short-period BaTiO3 /SrTiO3 ferroelectric superlattices, J. of Appl. Phys. 105, 016104 - 016109 (2009).

  279. Umesh V. Waghmare, Theoretical and Computational Studies of Nano-structures and Nanomaterials, The IISc Journal (invited article) 88, 1 - 19 (2009).

  280. Sudipta Dutta, Tarun K. Mandal, Ayan Datta and Swapan K. Pati, Understanding Peierls distortion in one-dimensional infinite V Chain and V-Bz multi-decker complex  , Chem. Phys. Lett. 479, 133 (2009).

  281. K. L. Gurunatha, Sudipta Dutta, Golam Mostafa, Swapan K Pati, Tapas Kumar Maji, A 3D Chiral Supramolecular Framework of Cu(II): Synthesis, Structure and Magneto-Structural Correlations, Inorganica Chimica Acta 362, 3745 (2009).

  282. Prakash Kanoo, C. Madhu, Golam Mostafa, Tapas Kumar Maji, A. Sundaresan, Swapan K. Pati and C. N. R. Rao, A planar Cu2+ (S = ½) kagomé network pillared by 1,2-bis(4-pyridyl) ethane with interesting magnetic properties, Dalton Transaction 26, 5062 (2009).

  283. Tarun K. Mondal, Sudipta Dutta and Swapan K. Pati, Electronic Absorption Spectra and Nonlinear Optical Properties of CO2 molecular aggregates: A Quantum Chemical Study, J. Chem. Sci. 121, 873 (2009).

  284. Anukul Jana, Sakya S. Sen, Herbert W. Roesky, Carola Schulzke, Sudipta Dutta, and Swapan K. Pati, Unprecedented End-On Nitrogen Insertion of a Diazo Compound into a Germanium(II) Hydrogen Bond and Comparable Reactions with Azide and Diethyl Azodicarboxylate, Angew. Chem. Int. Ed. 48, 4246 (2009).

  285. Sasmita Mohakud and Swapan K Pati, Large Carrier Mobility in Octathio-Circulene Crystals: A Theoretical Study, J. Mater. Chem. 19, 4356 (2009). In Press.

  286. Sairam S. Mallajosyula and Swapan K Pati, Conformational Tuning of Magnetic Interactions in Metal-DNA, Angew. Chem. Int. Ed. 48, 4977 (2009).

  287. Kurt Binder, Subir K. Das and Juergen Horbach, Surface-directed spinodal decomposition: Lattice model versus Ginzburg-Landau theory, Modern Physics Letters B 23, 549 (2009).

  288. A. Nagar and K. Jain, Exact phase diagram of quasispecies model with mutation rate modifier  , Physical Review Letters 102, 038101 (2009).

  289. Arun K. Manna and Swapan K. Pati, Tuning the electronic structure of graphene by molecular charge transfer: A theoretical study, Chem. Asian J. 4, 855 (2009).

  290. Sudipta Dutta, Arun K. Manna and Swapan K. Pati, Intrinsic Half-Metallicity in modified Graphene Nanoribbons, Phys. Rev. Lett. 102, 096601 (2009).

  291. Prakash Parida, Anasuya Kundu and Swapan K. Pati, The Electronic and Magnetic Properties of a Few Transition-Metal Clusters, J. Cluster. Sci. 20, 355 (2009).

  292. Anasuya Kundu and Swapan K. Pati, Quantum Phase Transitions in a Dimerized Bose-Hubbard Model: A DMRG Study, Euro. Phys. Letts. 85, 43001 (2009).

  293. Reji Thomas, Sairam S. Mallajyosula, S. Lakshmi, Swapan K. Pati and G.U. Kulkarni, Conjugation in 1,4-diphenylbutadiyne and 1,2-diphenylacetylene: A Combined Experimental and Theoretical study, J. Mol. Struct. : THEOCHEM. (2009). In Press.

  294. Sairam S. Mallajosyula, Ashutosh Gupta and Swapan K. Pati, Fluctuations at the Base Pair Level Effecting Charge Transfer in DNA, J. Phys. Chem. A (Letters) 113, 3955 (2009).

  295. Rakesh Voggu, Swapan K. Pati and C. N. R. Rao, Effect of Electronic Coupling Between CdSe Nanocrystals on the Photoluminescence Spectra, J. Nanosci. Nanotech. 9, 5646 (2009). In Press.

  296. Sairam S. Mallajosyula, Prakash Parida and Swapan K. Pati, Organometallic Vanadium-Borazine Systems: Efficient One-Dimensional Half-Metallic Spin Filters, J. Mater. Chem. 19, 1761 (2009).

  297. Prakash Parida, S. Lakshmi and Swapan K Pati, Negative differential resistance in nanoscale transport in the Coulomb block ade regime, J. Phys.: Cond. Matt 21, 095301 (2009).

  298. Sudipta Dutta and Swapan K. Pati, Electrical Rectification: A Tale of Two Isomers, Resonance 14, 80 (2009).

  299. R. V. K. Mangalam, Nirat Ray, Umesh V Waghmare, A. Sundaresan and C. N. R. Rao, Multiferroic Properties of Nanocrystalline BaTiO3, Sol. State. Comm. 149, 1 - 5 (2009).

  300. Tinku Baidya, Gargi Dutta, M. S. Hegde and Umesh V. Waghmare, Noble metal ionic catalysts: correlation of increase in CO oxidation activity with increasing effective charge on Pd ion in Pd ion substituted Ce1-xMxO2-d (M = Ti, Zr and Hf), Dalton Trans. 455 - 464 (2009).

  301. Aditi Datta, U. V. Waghmare and U. Ramamurty, First-principles Study of Stacking Faults and Twinning in Nano-Ni, Scripta Materialia 60, 124 - 127 (2009).

  302. 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).

  303. 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).

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

  305. 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).

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

  307. 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).

  308. 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).

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

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

  311. 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).

  312. 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).

  313. 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).

  314. 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).

  315. 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).

  316. 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).

  317. 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).

  318. 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).

  319. 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).

  320. 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).

  321. 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).

  322. 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).

  323. 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).

  324. 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).

  325. 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).

  326. 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).

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

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

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

  330. 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).

  331. 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).

  332. 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).

  333. 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).

  334. 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).

  335. 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).

  336. 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).

  337. 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).

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

  339. 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).

  340. 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).

  341. 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).

  342. 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).

  343. 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).

  344. 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).

  345. 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).

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

  347. 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).

  348. 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).

  349. 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).

  350. 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).

  351. 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).

  352. 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).

  353. 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).

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

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

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

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

  358. 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).

  359. 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).

  360. 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).

  361. A. Aravindh, + 66 other authors and S. Narasimhan (corresponding author), Six C1−x O2 alloys: a possible route to stabilize carbon-based silica-like solids, Solid State Communications 144, 273 - 276 (2007).

  362. P. Ghosh, S. Narasimhan, S. Jenkins and D.A. King, Lifting of Ir(100) reconstruction by CO adsorption: an ab initio study, J. Chem. Phys. 126, 244701 (2007).

  363. V. K. Rao, M. A. Green, Swapan K Pati and S. Natarajan, Synthesis, Structure and Magnetic Properties of a Novel Pillared Layered Iron(III)Arsenate, [4,4'-bpyH2]3[Fe9(H2O)6F3(HAsO4)12(AsO4)2].2H2O, J. Phys. Chem. B 111 (44), 12700 (2007).

  364. Sairam S. Mallajosyula and Swapan K. Pati, Vanadium-Benzimidazole Modified sDNA: A One-dimensional Half-Metallic Ferromagnet, J. Phys. Chem. B (Letters) 111, 13877 (2007).

  365. Sairam S. Mallajosyula and Swapan K. Pati, Effect of Protonation on the Electronic Properties of DNA Base Pairs: Applications for Molecular Electronics, J. Phys. Chem. B (Letters) 111, 11614 (2007).

  366. Swapan K. Pati, Charge-ordering in Quarter-Filled Low-Dimensional Conductors: Implications of Long-Range Coulomb Interactions, J. Indian Inst. Sci. 86, 797 (2007).

  367. Sudipta Dutta, S. Lakshmi and Swapan K. Pati, Effect of Electric Field on One-Dimensional Insulators: A DMRG Study, J. Phys. Cond. Mat. (FTC) 19, 322201 (2007).

  368. D. Parihari and Swapan K. Pati, Diverging Heisenberg spin ladders: Ground state and low energy excitations, J. Phys. Cond. Mat. (FTC) 19, 172201 (2007).

  369. Ayan Datta, S. Mohakud and Swapan K. Pati, Electron and hole mobilities in polymorphs of benzene and naphthalene: Role of intermolecular interactions, J. Chem. Phys. 126, 144710 (2007).

  370. Ayan Datta, S. Mohakud and Swapan K. Pati, Comparing the electron and hole mobilities in the alpha and beta phases of perylene: Role of pi-stacking, J. Mater. Chem. 17, 1933 (2007).

  371. Mohan P. J., Ayan Datta and Swapan K. Pati, Structure and bonding in M-X-M systems (M=Li, Na and K; X=O, S): Effects of charge-transfer, Journal of Computational Methods in Sciences and Engineering 7 (5, 489 (2007).

  372. S. Mandal, M. A. Green, Swapan K. Pati and S. Natarajan, Synthesis, Structure and Magnetic Properties of an Inorganic-Organic Hybrid Compound, J. Mater. Chem., 17, 980 (2007).

  373. Ayan Datta, Sairam S. M and Swapan K. Pati, Nonlocal Electronic Distribution in Metallic Clusters: A Critical Examination of Aromatic Stabilization, Accounts of Chemical Research 40, 213 (2007).

  374. J. N. Behara, A. Sundareshan, Swapan K. Pati and C. N. R. Rao, Magnetic Properties of a Ni(II) Kagome System, ChemPhysChem (Commun.) 8, 217 (2007).

  375. N. S. John, G. U. Kulkarni, Ayan Datta, Swapan K. Pati, F. Komori, G. Kavitha, C. Narayana and M. K. Sanyal, Magnetic Interactions in Layered Nickel Alkanethiolates, J. Phys. Chem. C (Letter) 111, 1868 (2007).

  376. Ayan Datta and Swapan K. Pati, Computational design of high hydrogen adsorption efficiency in molecular Sulflower, J. Phys. Chem. C (Letter) 111, 4487 (2007).

  377. B. Muralidharan, A. W. Ghosh, Swapan K. Pati and Supriyo Datta, Theory of high bias Coulomb blockade in ultrashort molecules, IEEE Transactions on Nanotechnology 6 (5, 536 (2007).

  378. S. Mohakud, Swapan K. Pati and S. Miyashita, Size-dependent low energy excitations in an alternating spin-1 and spin-1/2 antiferromagnetic chain: Spin-wave theory and Density Matrix Renormalization Group studies, Phys. Rev. B 76, 14435 (2007).

  379. Sairam S. Mallajosyula and Swapan K. Pati, Structure and transport characteristics of modified DNA with magnetic ions, Phys. Rev. Lett. 98, 136601 (2007).

  380. J. R. Sahu, C. R. Serrao, N. Ray, U. V. Waghmare and C. N. R. Rao, Rare earth chromites: A new family of multiferroics, J. Mater. Chem. (Commun.) 17, 42 (2007).

  381. Jaita Paul, Takeshi Nishimatsu, Yoshiyuki Kawazoe and Umesh V. Waghmare, Ferroelectric Transitions in Ultra-thin films of BaTiO3, Phys. Rev. Lett. 99, 77601 (2007).

  382. D. M. David Jeba Singh, T. Pradeep, Joydeep Bhattacharjee and Umesh V. Waghmare, Closed-Cage Clusters in the Gaseous and Condensed Phases Derived from Sonochemically Synthesized MoS2 Nanoflakes, J. Am. Soc. Mass Spectrom 18, 2191 (2007).

  383. Dutta Gargi, Waghmare Umesh, Baidya Tinku and Hegde M. S, Hydrogen Spillover on CeO2/Pt: Enhanced Storage of Active Hydrogen, Chemistry of Materials 19, 6430 (2007).

  384. Srijan K. Saha, Umesh V. Waghmare, H. R. Krishnamurty and A. K. Sood, Probing zone-boundary optical phonons in doped graphene, Phys. Rev. B (Rapid Comm). 76, 201404 (2007).

  385. T. Dasgupta, U. V. Waghmare and A. M. Umarji, Electronic signatures of ductility and brittleness, Phys. Rev. B 76, 174110 (2007).

  386. Mohammed Es-Souni, S. Pamir Alpay, Thirumany Sritharan, Wilfrid Prellier and Umesh V. Waghmare, Multiferroics, A special issue in Journal of Materials Research 22, (2007).

  387. E. E. Rodriguez, F. Poineau, A. Llobet, A. P. Sattelberger, J. Bhattacharjee, U. V. Waghmare, T. Hartmann and A. K. Cheetham, Structural Studies of TcO2 by Neutron Powder Diffraction and First-Principles Calculations, J. Am. Chem. Soc. 129, 10244 (2007).

  388. Su Ying Quek, J. Biener, M. Biener, J. Bhattacharjee, C. M. Friend, U. V. Waghmare and E. Kaxiras, Structure of incommensurate gold sulfide monolayer on Au(111), J. Chem. Phys. 127, 104704 (2007).

  389. Jaita Paul, T. Nishimatsu, Y. Kawazoe and U. V. Waghmare, Ferroelectric Transitions in Ultra-thin films of BaTiO3, Phys. Rev. Lett. 99, 77601 (2007).

  390. Mousumi Upadhyay-Kahali and U. V. Waghmare, Size dependence of thermal properties of carbon nanotubes, Applied Physics Letters 91, 23112 (2007).

  391. K. P. S. S. Hembram, G. Dutta, U. V. Waghmare and G. Mohan Rao, Electrical and structural properties of zirconia thin films prepared by reactive magnetron sputtering, Physica B: Physics of Condensed Matter 399, 21 (2007).

  392. Amita Gupta, Hongtao Cao, Kinnari Parekh, K. V. Rao and A. R. Raju, Room temperature ferromagnetism in transition metal (V, Cr, Ti) doped In2O3, J. Appl. Phys. 101, 09N513 (2007).

  393. Prasenjit Ghosh, M. Upadhyay-Kahaly and U. V. Waghmare, Atomic and electronic structures, elastic properties, and optical conductivity of bulk Te and Te nanowires: A first-principles study, Phys. Rev. B 75, 245437 (2007).

  394. Tanushree Bala, B. L. V. Prasad and Murali Sastry, Interaction of Different Metal Ions with Carboxylic Acid Group: A Quantitative Study, J. Phys. Chem. A 111, (2007).

  395. Mousumi Upadhyay-Kahali and U. V. Waghmare, Vibrational Properties of Single-Wall Carbon Nanotubes: A First-Principles Study, J. Nanosci. Nanotechnol. 7, 1787 - 1792 (2007).

  396. Sumithra, U. V. Waghmare and A. M. Umarji, Anomalous Dynamical Charges, Phonons and the Origin of Negative Thermal Expansion in Y2W3O12, Phys. Rev. B 76, 24307 (2007).

  397. Sahu, C. Serrao, N. Ray, U. V. Waghmare and C. N. R. Rao, Rare earth chromites: A new family of multiferroics, J. Mat. Chem. (comm). 17, 42 - 44 (2007).

  398. M. H. Bhat, V. Molinero, E. Soignard, V. C. Solomon, S. Sastry, J. L. Yarger and C. A. Angell, Vitrification of a monoatomic metallic liquid, Nature 448, 787 (2007).

  399. N S Vidhyadhiraja, On the specific heat of heavy fermion systems using the periodic Anderson model, Europhysics Letters 77, 36001 (2007).

  400. Anne Gilbert, N S Vidhyadhiraja and David E Logan, Interaction effects in mixed-valent Kondo insulators, Journal of Physics: Condensed Matter 19, 106220 (2007).

  401. D. Kabra, S. Shriram, N. S. Vidhyadhiraja and K. S. Narayan, Charge carrier dynamics in organic semiconductors by position dependent optical probing, Journal of Applied Physics 101, 64510 (2007).

  402. K. Jain, Evolutionary dynamics of the most populated genotype on rugged fitness landscapes, Physical Review E 76, 31922 (2007).

  403. K. Jain and J. Krug, Deterministic and stochastic regimes of asexual evolution on rugged fitness landscapes, Genetics 175, 1275 (2007).

  404. K. Jain, F. Bouchet and D. Mukamel, Relaxation times of unstable states in systems with long range interactions, Journal of Statistical Mechanics 11008 (2007).

  405. K. Jain, R. Marathe, A. Chaudhuri and A. Dhar, Driving particle current through narrow channels using classical pump, Physical Review Letters 99, 190601 (2007).

  406. Subir K. Das, Jan V. Sengers and Michael E. Fisher, Simulating critical dynamics in a liquid mixture: short-range and long-range contributions, Journal of Chemical Physics 127, 144506 (2007).

  407. Juergen Horbach, Subir K. Das, Axel Griesche, M.-P. Macht, G. Frohberg and Andres Meyer, Selfdiffusion and Interdiffusion in Al80--Ni20 Melts: Simulation and Experiment, Physical Review B 75, 174304 (2007).

  408. Kurt Binder, Subir K. Das, Michael E. Fisher, Juergen Horbach and Jan V. Sengers, Interdiffusion in Critical Binary Mixtures by Molecular Dynamics Simulation, Diffusion Fundamentals, Leipziger Universitaetsverlag, edited by S. Brandani, C. Chmelik, J. Kaerger, and R. Volpe, (proceedings of Diffusion Fundamentals II) 2, 120 (2007).

  409. Kurt Binder, Subir K. Das, Juergen Horbach and Sanjay Puri, Molecular Dynamics Simulations of Surface-Controlled Phase Separation of Binary Fluid Mixtures Confined in Slit Pores, The European Physical Journal - Special Topics (online):proceedings of CONFIT 2006 141, 1 (2007).

  410. 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).

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

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

  413. 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).

  414. 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).

  415. 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).

  416. 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).

  417. 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).

  418. 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).

  419. 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).

  420. 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).

  421. 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).

  422. 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).

  423. 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).

  424. 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).

  425. 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).

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

  427. 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).

  428. 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).

  429. 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).

  430. 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).

  431. 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).

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

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

  434. 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).

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

  436. 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).

  437. 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).

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

  439. 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).

  440. 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).

  441. 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).

  442. 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).

  443. 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).

  444. 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).

  445. 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).

  446. 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).

  447. 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).

  448. 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).

  449. 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).

  450. 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).

  451. 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).

  452. 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).

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

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

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

  456. 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).

  457. 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).

  458. 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).

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

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

  461. 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).

  462. 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).

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

  464. 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).

  465. 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).

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

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

  468. 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).

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

  470. 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).

  471. 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).

  472. 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).

  473. 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).

  474. 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).

  475. 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).

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

  477. 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).

  478. 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).

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

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

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

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

  483. 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).

  484. 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).

  485. 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).

  486. R. Pushpa, S. Narasimhan and U.V. Waghmare, Symmetries, vibrational instabilities and routes to stable structures of clusters of Al, Sn and As, J. Chem. Phys. 121, 5211 - 5220 (2004).

  487. S. Narasimhan, Ab Initio Calculations of Metal Surfaces, Transactions of the Materials Research Society of Japan 29, 19 - 24 (2004).

  488. S. Narasimhan, Stress, Strain and Charge Transfer in the Ag/Pt(111) System: A Test of Continuum Elasticity Theory, Physical Review B 69, 045425 - 045442 (2004).

  489. S. Chakrabarti, Swapan Pati, M. A. Green and S. Natarajan, Hydrothermal synthesis, structure and magnetic properties of a new three-dimensional iron arsenate [C6N4H21][FeIII3(HAsO4)6], Eur. J. Inorg. Chem. 19, 3846 (2004).

  490. Ayan Datta and Swapan K. Pati, Charge-transfer induced large nonlinear optical properties of small Al Clusters: Al4Li4 (M=Li, Na and K), J. Phys. Chem. 9527 (2004).

  491. Swapan K. Pati, Extremely Large Nonlinear Absorption Cross Sections in Organic Polymeric Chains, Europhysics Letters 68, 426 (2004).

  492. S. Lakshmi and Swapan K. Pati, Effect of electron-phonon coupling on the conductance of a One-dimensional Molecular Wire, J. Chem. Phys. 121, 11998 (2004).

  493. Debabrata Parihari and Swapan K. Pati, Effect of chiral interactions in frustrated magnetic chains, Phys. Rev B (rapid comm.) 70, 180403 R (2004).

  494. S. Mandal, Swapan K. Pati, M. A. Green and S. Natarajan, Magnetic Studies on a New Low-Dimensional Antiferromagnetic Iron-Phosphate, J. Phys. Chem. 20351 (2004).

  495. Ayan Datta and Swapan K. Pati, Effects of dipole orientations on nonlinear optical properties of oxo-bridged di-nitroaniline systems, J. Phys. Chem.A 108, 320 (2004).

  496. Swapan K. Pati and S. Ramasesha, Model exact many-body studies of charge transfer through bridged systems, J. Phys. Condens. Matter 16, 989 (2004).

  497. A.Thirumagan, Swapan Pati, M. A. Green and S. Natarajan, A Gadolinium Diphenate Coordination Polymer, [Gd2(H2O)2 (C14H8O4)3], with one-dimensional strcuture, J. Inorg. Gen. Chem. 630, 579 (2004).

  498. S. Soulette, M. Drillon, P. Rabu and Swapan Pati, Antiferromagnetic Heisenberg spin-1 chain: Magnetic susceptibility of the Haldane chain described using scaling, Phys. Rev. 54410 (2004).

  499. Priya Gopal, Nicola Spaldin and U. V. Waghmare, First-principles study of wurtzite-structure MnO, Phys Rev B 70, 205104 (2004).

  500. R. Pushpa, S. Narasimhan and U. V. Waghmare, Symmetry, Vibrational Instabilities and Origins of Structural Stability of Small Clusters of Al, Sn and As, J. Chem. Phys. 121, 5211 (2004).

  501. B. P. Burton, E. J. Cockayne and U. V. Waghmare, Random Fields in Relaxor Ferroelectrics, TMS Letters 1, 29 (2004).

  502. U. V. Waghmare, M. H. F. Sluiter, T. Kimura, T. Goto and Y. Kawazoe, A lead-free high-TC ferroelectric BaTi2O5: A first-principles study, Appl. Phys. Lett. 84, 4917 (2004).

  503. S. S. Ashwin, U. V. Waghmare and S. Sastry, Metal-nonmetal transition in supercooled liquid silicon, Phys. Rev. Lett. 92, 175701 (2004).

  504. S. S. Ashwin, Umesh V. Waghmare and Srikanth Sastry, Metal to non-metal transition in supercooled liquid silicon, Phys. Rev. Lett. 92, 175701 (2004).

  505. S. Sastry, Numerical Test of Stillinger's Argument Concerning the Kauzmann Paradox, J. Phys. Chem. B 108, 19698 - 19702 (2004).

  506. S. S. Ashwin, Y. Brumer, D. R. Reichman and Srikanth Sastry, The relationship between mechanical and dynamical properties of glass forming liquids, J. Phys. Chem. B 108, 19703 - 19710 (2004).

  507. N S Vidhyadhiraja and David E Logan, Dynamics and scaling in the periodic Anderson model, European Physical Journal B 39, 313 - 334 (2004).

  508. Subir K. Das, Juergen Horbach and Kurt Binder, The Bulk Viscosity of a symmetrical Lennard-Jones mixture above and at liquid-liquid coexistence: A computer simulation study, Phase Transitions 77, 823 (2004).

  509. Kurt Binder, Subir K. Das, Juergen Horbach, Marcus M?ller, Richard Vink and Peter Virnau, Simulation of Transport in Partially Miscible Binary Fluids: Combination of Semigrandcanonical Monte Carlo and Molecular Dynamics Methods, Review Article in Multiscale Modelling and Simulation, Lecture Notes in Computational Science and Engineering, edited by S. Attinger and P. Koumoutsakos:Springer, Berlin 39, 169 (2004).

  510. S. Chakrabarti, Swapan K. Pati, M. A. Green and S. Natarajan, Synthesis, Structure and Magnetic Properties of a New Iron Arsenate, [C10N4H28][{FeF(OH)(HAsO4)}4], with a Layer Structure , Eur. J. Inorg. Chem. 20, 3820 (2003).

  511. S. Lakshmi and Swapan K. Pati, Electrostatic Potential Profile and Nonlinear Current in an Interacting One-dimensional Molecular Wire, Proc. Ind. Acad. Sc. 115, 533 (2003).

  512. Swapan K. Pati, Alternating Spin-1/Spin-1/2 Sites in a Diamond Lattice: Ground State and Excitations, Phys. Rev. 184411 (2003).

  513. A. Datta and Swapan K. Pati, Dipole Orientation Effects on Nonlinear Optical Properties of Organic Molecular Aggregates, J. Chem. Phys. 118, 8420 (2003).

  514. Swapan K. Pati, Transport in molecular wire with long range Coulomb interactions: a mean-field approach, J. Chem. Phys. 118, 6529 (2003).

  515. A.Thirumagan, S. K.Pati, M.A.Green, and S.Natarajan, Observation of Tancoite-like chains in a one-dimensional metal organic polymer, J. Mater. Chem. 13, 2937 (2003).

  516. U. V. Waghmare, N. A. Hill, H. Kandpal and R. Seshadri, First principles indicators of metallicity and cation off-centricity in the IV-VI rock-salt chalcogenides of divalent Ge, Sn and Pb, Phys. Rev. B 67, 125111 (2003).

  517. U. V. Waghmare, Eric J. Cockayne and Benjamin P. Burton, Ferroelectric Phase Transitions in Nano-scale Chemically Ordered PbSc0.5Nb0.5O3 using a First-principles Model Hamiltonian, Ferroelectrics 291, 187 (2003).

  518. Umesh Waghmare, Ab initio study of ferromagnetic La0.5Ba0.5CoO3, Proc (Chem. Sci.) of the Ind. Acad. of Sciences 115, 439 (2003).

  519. S. A. Prosandeev, U. V. Waghmare, I. P. Raevski and L. Jastrabik, The order parameter in relaxors, Integrated Ferroelectrics 58, 1359 (2003).

  520. S. A. Prosandeev, I. P. Raevski and U. V. Waghmare, Diffusive phase transitions in ferroelectrics and antiferroelectrics, AIP Conference Proceedings, 677, 41 (2003).

  521. 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 299, 1719 (2003).

  522. Francis W. Starr, C. Austen Angell, Emilia La Nave, Srikanth Sastry, Antonio Scala, Francesco Sciortino and H. Eugene Stanley, Recent results on the connection between thermodynamics and dynamics in supercooled water, Biophysical Chemistry 105, 573 (2003).

  523. Srikanth Sastry and C. Austen Angell, Liquid-liquid phase transition in supercooled silicon, Nature Materials 2, 739 (2003).

  524. Raghani Pushpa and Shobhana Narasimhan, Reconstruction of Pt(111) and Domain Patterns on Close Packed Metal Surfaces, Physical Review B 67, 205418 (2003).

  525. Raghani Pushpa and Shobhana Narasimhan, Double Stripe Reconstruction of the Pt(111) Surface, Bulletin of Materials Science 26, 91 (2003).

  526. Shobhana Narasimhan and Stefano de Gironcoli, Exchange-correlation errors at harmonic and anharmonic orders: the case of bulk Cu, Bulletin of Materials Science 26, 75 (2003).

  527. Shobhana Narasimhan and Pushpa Raghani, Honeycombs, Triangles and Bright Stars: Pattern Formation on Metal Surfaces, Physics at Surfaces and Interfaces, B.N. Dev (ed.), World Scientific, Singapore 3 - 12 (2003).

  528. N S Vidhyadhiraja, Victoria E Smith, David E Logan and H R Krishnamurthy, Dynamics and transport properties of Kondo insulators, Journal of Physics: Condensed Matter 15, 4045 - 4087 (2003).

  529. K. Jain and M. Barma, Dynamics of a disordered, driven zero range process in one dimension, Physical Review Letters 91, 135701 (2003).

  530. R. D. Willmann, G. M. Schutz and K. Jain, Diffusion in a generalized Rubinstein-Duke model of electrophoresis with kinematic disorder, Physical Review E 67, 61806 (2003).

  531. Juergen Horbach, Subir K. Das, Hans Knoth and Kurt Binder, Computer Simulation of the Phase Behavior and Transport Phenomena in Multicomponent Melts, NIC Seriess, edited by D. Wolf, G. Muenster, M. Kremer (NIC-symposium, Juelich (2004) 20, 215 (2003).

  532. Subir K. Das and Sanjay Puri, Inhomogeneous Cooling in Inelastic Granular Fluids, Physica A:(proceedings of STATPHYS KOLKATA-III) 318, 55 (2003).

  533. Subir K. Das, Juergen Horbach and Kurt Binder, Transport Phenomena and Microscopic Structure in Partially Miscible Binary Fluids: A Simulation Study of the Symmetrical Lennard-Jones Mixture, Journal of Chemical Physics 119, 1547 (2003).

  534. Subir K. Das and Sanjay Puri, Kinetics of Inhomogeneous Cooling in Granular Fluids, Physical Review E 68, 11302 (2003).

  535. Subir K. Das and Sanjay Puri, Pattern Formation in the Inhomogeneous Cooling State of Granular Fluids, Europhysics Letters 61, 749 (2003).

  536. Swapan K. Pati, S. Ramasesha and D. Sen, Exact and Approximate Techniques for Quantum Magnetism in Low-Dimensions, Magnetism: Molecules to Materials (2002).

  537. R. G. Endres, D. L. Cox, R. P. Singh and Swapan K. Pati, Mediation of Long Range Charge Transfer by Kondo Bound States, Phys. Rev. Lett. 88, 166601 (2002).

  538. Th. B. Singh, U. V. Waghmare and K. S. Narayan, Photocurrent studies of an active polymer layer in a resonant cavity, Appl. Phys. Lett. 80, 1213 (2002).

  539. E. B. Tadmor, U. V. Waghmare, G. S. Smith and E. Kaxiras, Polarization Switching in PbTiO3: An ab initio Finite Element Simulation, Acta Materialia 50, 2989 - 3002 (2002).

  540. Francis W. Starr, Srikanth Sastry, Jack F. Douglas and Sharon C. Glotzer, What do we learn from the local geometry of glass-forming liquids?, Phys. Rev. Lett. 89, 125501 (2002).

  541. Srikanth Sastry, Inherent structure approach to the study of glass-forming liquids, Phase Transitions 75, 507 - 517 (2002).

  542. Shobhana Narasimhan, Ab Initio Lattice Dynamics of Ag(110), Surface Science 496, 331 (2002).

  543. Raghani Pushpa and Shobhana Narasimhan, Stars and Stripes: Nanoscale Misfit Dislocation Patterns on Surfaces, Pure and Applied Chemistry 74, 1663 (2002).

  544. M. Barma and K. Jain, Locating the minimum: Approach to equilibrium in a disordered, symmetric zero range process, Pramana-Journal of Physics 58, 409 (2002).

  545. Subir K. Das and Sanjay Puri, Dynamics of Phase Separation in Multicomponent Mixtures, Physical Review E 65, 26141 (2002).

  546. Subir K. Das and Sanjay Puri, Nonequilibrium Dynamics in the Complex Ginzburg-Landau Equation: Numerical Results in Two and Three Dimensions, Physical Review E 65, 46123 (2002).

  547. V. Avinash and Swapan K. Pati, Effects of competing interactions on low-energy characteristics of a spin-1/2 cubic cluster, J. Phys. Condens. Matter 13, 11697 (2001).

  548. Swapan K. Pati, Tobin J. Marks and Mark A. Ratner, Conformationally Tuned Large Two-Photon Absorption Cross Sections in Simple Molecular Chromophores, J. Am. Chem. Soc. 123, 7287 (2001).

  549. U. V. Waghmare, Hanchul Kim, N. A. Modine, Ickjin Park, P. Maragakis and E. Kaxiras, HARES: an efficient method for first-principles electronic structrue calculations of complex systems, Comp. Phys. Comm. 137, 341 (2001).

  550. Francis W. Starr, Srikanth Sastry, Emilia La Nave, Antonio Scala, H. Eugene Stanley and Francesco Sciortino, Thermodynamic and Structural Aspects of the Potential Energy Surface of Simulated Water, Phys. Rev. E.  63, 41201 (2001).

  551. Srikanth Sastry, Nivedita Deo and Silvio Franz, Spectral Statistics of Instantaneous Normal Modes in Liquids and Random Matrices, Phys. Rev. E 64, 16305 (2001).

  552. Srikanth Sastry, The relationship between fragility, configurational entropy and the potential energy landscape of glass forming liquids, Nature 409, 164 (2001).

  553. Shobhana Narasimhan and Stefano de Gironcoli, Ab initio calculation of the thermal properties of Cu: Performance of the LDA and GGA, Physical Review B 65, 64302 (2001).

  554. Shobhana Narasimhan, Reversed Anisotropies and Thermal Contraction of FCC(110) surfaces, Physical Review B 64, 125409 (2001).

  555. Shobhana Narasimhan, Ab Initio Calculations on the Anomalous Thermal Behaviour of FCC(110) Surfaces, Applied Surface Science 182, 293 (2001).

  556. Shobhana Narasimhan, Surprises in the Physics of Metal Surfaces, Journal of the Indian Institute of Science 81, 15 (2001).

  557. K. Jain and M. Barma, Phases of a conserved mass model of aggregation with fragmentation at fixed sites, Physical Review E 64, 16107 (2001).

  558. Sanjay Puri, Subir K. Das and Michael C. Cross, Nonequilibrium Dynamics in the Complex Ginzburg-Landau Equation, Physical Review E 64, 56140 (2001).

  559. Subir K. Das, Sanjay Puri and Michael C. Cross, Nonequilibrium Dynamics of the Complex Ginzburg-Landau Equation: Analytical Results, Physical Review E 64, 46206 (2001).

  560. Sanjay Puri and Subir K. Das, Phase Ordering Dynamics in Complex Ginzburg-Landau equation, Recent Research Developments in Chemical Physics(Invited Article) 3, 627 (2001).

  561. Srikanth Sastry, Evaluation of the configurational entropy of a model liquid from computer simulations, J. Phys. Cond. Matter 12, 6515 - 6523 (2000).

  562. Z. G. Soos, Y. Anusooya, Swapan K. Pati, Ring currents and charge stiffness of molecular and extended models of interacting fermions, J. Chem. Phys. 112, 3133 (2000).

  563. Swapan K. Pati, Rajiv R. P. Singh, Correlated spin and orbital dimerizations in spin-orbital model, Phys. Rev. 5868 (2000).

  564. S. Ramasesha, Swapan K. Pati, Z. Shuai and J. L. Bredas, The density matrix renormalization group method: application to the low-lying electronic states in conjugated polymers, Advances in Quantum Chemistry 38, 120 (2000).

  565. N. A. Hill and U. V. Waghmare, First-principles study of strain/electronic interplay in ZnO; Stress and temperature dependence of the piezoelectric constants, Phys. Rev. B 62, 8802 (2000).

  566. Thomas B. Schroder, Srikanth Sastry, Jeppe C. Dyre and Sharon C.Glotzer, Crossover to Potential Energy Landscape Dominated Dynamics in a Model Glass-forming Liquid, J. Chem. Phys. 112, 9834 (2000).

  567. Srikanth Sastry, Liquid Limits: The Glass Transition and Liquid-Gas Spinodal Boundaries of Metastable Liquids, Phys. Rev. Lett. 85, 590 (2000).

  568. Srikanth Sastry, Onset temperature of slow dynamics in glass forming liquids, PhysChemComm 14 (2000).

  569. N S Vidhyadhiraja, A N Tahvildar-Zadeh, M Jarrell and H R Krishnamurthy, Exhaustion physics in the periodic Anderson model from iterated perturbation theory, Europhysics Letters 49, 459 - 465 (2000).

  570. Swapan K. Pati, S. Ramasesha, Z. Shuai and J. L. Bredas, Dynamic Nonlinear Optical Properties from the Symmetrized Density Matrix Renormalization Group Method, Phys. Rev. 14827 (1999).

  571. Y. Anusooya, Swapan K. Pati and S. Ramasesha, The density matrix renormalization group studies of metal-halogen chains within a two-band extended Peierls-Hubbard model, J. Phys. Condens. Matter 11, 2395 (1999).

  572. K. Tandon, S. Lal, Swapan K. Pati, S. Ramasesha and D. Sen, Magnetization properties of some quantum spin ladders, Phys. Rev. 396 (1999).

  573. Swapan K. Pati and Rajiv R. P. Singh, Gapless Singlet modes in the Kagome strips: A study through DMRG and strong coupling analysis, Phys. Rev. 7695 (1999).

  574. U. V. Waghmare, E. Kaxiras, V. Bulatov and M. S. Duesbery, 331 slip on {013} planes in molybdenum disilicide, Phil Mag. A. 79, 655 (1999).

  575. Ph. Ghosez, E. J. Cockayne, U. V. Waghmare and K. M. Rabe, Lattice Dynamics of BaTiO3, PbTiO3 and PbZrO3: A Comparative First-Principles Study, Phys. Rev. B 60, 836 (1999).

  576. E. La Nave, S. Sastry, F. Sciortino and P. Tartaglia, Solution of Lattice Gas Models in the Generalized Ensemble on the Bethe Lattice, Phys. Rev. E 59, 6348 (1999).

  577. T. M. Truskett, P. G. Debenedetti, S. Torquato and S. Sastry, A single-bond approach to orientation-dependent interactions and its implications for liquid water, J. Chem. Phys. 111, 2647 (1999).

  578. Swapan K. Pati, Rajiv R. Singh and D. I. Khomskii, Alternating spin and orbital dimerization and spin-gap formation in coupled spin-orbital systems, Phys. Rev. Letts. 81, 5406 (1998).

  579. Z. Shuai, J. L. Bredas, Swapan K. Pati and S. Ramasesha, Exciton binding energy in the strong correlation limit of conjugated chains, Phys. Rev. 15329 (1998).

  580. S. Bhattacharyya, Swapan K. Pati and S. V. Subramanyam, Structural modeling of amorphous conducting carbon film, SPIE-Int. Soc. Opt. Eng., p. 851 (1998).

  581. Y. Anusooya, A. Chakrbarti, Swapan K Pati and S.Ramasesha, Ring Currents in Conjugated Polycyclic systems, Int. J. of Quant. Chem. 70, 503 (1998).

  582. A. van de Walle, G. Ceder and U. V. Waghmare, First-principles computation of the vibrational entropy of ordered and disordered Ni3Al, Phys. Rev. Lett. 80, 4911 (1998).

  583. M. Chen, U. V. Waghmare, C. M. Friend and E. Kaxiras, A density functional study of clean and hydrogen-covered a-MoO3(010): Electronic structure and surface relaxation, J. Chem. Phys. 109, 6854 (1998).

  584. R. J. Radtke, U. V. Waghmare, H. Ehrenreich and C. H. Grein, Theoretical Performance of wurtzite and zincblende GaN quantum well lasers, Appl. Phys. Lett. 73, 2087 (1998).

  585. S. Sastry, T. M. Truskett, P. G. Debenedetti, S. Torquato and F. H. Stillinger, Free Volume in the Hard-Sphere Liquid, Molecular Physics 95, 289 (1998).

  586. S. Sastry, P. G. Debenedetti and F. H. Stillinger, Signatures of Distinct Dynamical Regimes in the Energy Landscape of a  Glass-Forming Liquid, Nature 393, 554 (1998).

  587. F. H. Stillinger, P. G. Debenedetti and S. Sastry, Resolving Vibrational and Inherent Structural Contributions to Isothermal Compressibility, J. Chem. Phys. 109, 3983 (1998).

  588. L. P. N. Rebelo, P. G. Debenedetti and S. Sastry, Singularity-Free Interpretation of the Thermodynamics of Supercooled Water. II: Thermal and Volumetric Behavior, J. Chem. Phys. 109, 626 (1998).

  589. T. M. Truskett, S. Torquato, S. Sastry, P. G. Debenedetti and F. H. Stillinger, A Structural Precursor to Freezing in the Hard-Disk and Hard-Sphere Systems, Phys. Rev. E 58, 3083 (1998).

  590. Shobhana Narasimhan, Phonon Softening and the Anomalous Thermal Expansion of Ag(111), Surface Science Letters 417, (1998).

  591. S. Ramasesha, Kunj S. Tandon, Y. Anusooya and Swapan K. Pati, Symmetrized DMRG studies of Low-energy Electronic states of Poly-para-phenylene (PPP) and poly-para-phenylene-vinylene (PPV) systems, SPIE-Int. Soc. Opt. Eng., p. 3145, 282 (1997).

  592. Z. Shuai, J. L. Bredas, Swapan K. Pati and S. Ramasesha, Quantum confinement effects on the ordering of the lowest-lying excited states in conjugated polymers, SPIE-Int. Soc. Opt. Eng., p. 3145, 293 (1997).

  593. Swapan K. Pati, S. Ramasesha and Diptiman Sen, Low-lying excited states and low-temperature properties of an alternating spin-1/spin-1/2 chain: A density matrix renormalization group study, Phys. Rev. 8894 (1997).

  594. Swapan K. Pati, S. Ramasesha and Diptiman Sen, A DMRG study of low-energy excitations and low-temperature properties of alternating spin systems, J. Phys. Condens. Matter 9, 8707 (1997).

  595. Swapan K. Pati, R. Chitra, D. Sen, S. Ramasesha and H. R. Krishnamurthy, A comparative study of the phase diagrams of spin-1/2 and spin-1 antiferromagnetic chains with dimerization and frustration, J. Phys. Condens. Matter 9, 219 (1997).

  596. Z. Shuai, Swapan K Pati, W. P. Su, J. L. Bredas and S. Ramasesha, Binding energy of the 1Bu singlet excitons in the 1-d extended Hubbard-Peierls model, Phys. Rev. 15368 (1997).

  597. Y. Anusooya, Swapan K. Pati and S. Ramasesha, Symmetrized DMRG studies of the properties of low lying states of the Poly-para-phenylene (PPP) system, J. Chem. Phys. 106, 10230 (1997).

  598. S. Ramasesha, Swapan K Pati, H. R. Krishnamurthy, Z. Shuai and J. L. Bredas, Low-lying electronic excitations and Nonlinear Optic properties of polymers via symmetrized Density Matrix Renormalization Group method, Synth. Metals 85, 1019 (1997).

  599. Z. Shuai, Swapan K Pati, J. L. Bredas and S. Ramasesha, DMRG studies of the 1B exciton binding energy and 1B/2A crossover in an extended Hubbard-Peierls model, Synth. Metals 85, 1011 (1997).

  600. Z. Shuai, J. L. Bredas, Swapan K. Pati and S. Ramasesha, Quantum confinement effects on the ordering of the lowest-lying excited states in conjugated chains, Phys. Rev. 9298 (1997).

  601. S. Ramasesha, Swapan K. Pati, Z. Shuai and J. L. Bredas, Low-energy spectrum and dynamic nonlinear optic coefficients of Polyacetylene: A symmetrized density matrix renormalization group study, Condensed matter Physics, Nova Publication 12 (1997).

  602. U. V. Waghmare and K. M. Rabe, Ab initio statistical mechanics of ferroelectric phase tTransition in PbTiO3, Phys. Rev. B 55, 6161 (1997).

  603. U. V. Waghmare and K. M. Rabe, Lattic Instabilities, anharmonicity and phase transitions in PbZrO3, Ferroelectrics 194, 135 (1997).

  604. S. Sastry and R. E. Carson, Multimodality Bayesiam Algorithm for Image Reconstruction in Positron Emission Tomography: A Tissue Composition Model, IEEE Trans. Med. Imag. 16, 750 - 761 (1997).

  605. D. S. Corti, P. G. Debenedetti, S. Sastry and F. H. Stillinger, Constraints, Metastability, and Inherent Structures in Liquids, Phys. Rev. E 55, 5522 (1997).

  606. S. Sastry, P. G. Debenedetti and F. H. Stillinger, Statistical Geometry of Particle Packings: II. `Weak Spots' in Liquids, Phys. Rev. E 56, 5533 (1997).

  607. S. Sastry, D. S. Corti, P. G. Debenedetti and F. H. Stillinger, Statistical Geometry of Particle Packings: I. Algorithm for Exact Determination of Connectivity, Volume and Surface Areas of Void Space in Mono- and Polydisperse Sphere Packings, Phys. Rev. E 56, 5524 (1997).

  608. Shobhana Narasimhan and Matthias Scheffler, A Model for the Thermal Expansion of Ag(111), Zeitschrift fuer Physikalische Chemie 202, 253 (1997).

  609. Swapan K. Pati, R. Chitra, Diptiman Sen, H.R. Krishnamurthy and S. Ramasesha, Phase diagram of the Spin-1 Heisenberg system with dimerization and Frustration, Euro. Phys. Letts. 33, 707 (1996).

  610. S. Ramasesha, Swapan K Pati, H. R. Krishnamurthy, Z. Shuai and J. L. Bredas, Symmetrized DMRG method for the excited states of Hubbard and Extended Hubbard Models, Phys. Rev. 7598 (1996).

  611. B. Stosic, S. Sastry, D. Kostic, S. Milosevic and H. E. Stanley, Geometric Criteria for Phase Transitions: The Ising Model with Nearest and Next-Nearest Neighbor Interactions, Physica A 232, 349 (1996).

  612. S. Sastry, P. G. Debenedetti, F. Sciortino and H. E. Stanley, Singularity-Free Interpretation of the Thermodynamics of Supercooled Water, Phys. Rev. E 53, 6144 (1996).

  613. S. Sastry, Lyapunov Spectra, Instantaneous Normal Mode Spectra and Relaxation in the Lennard-Jones Liquid, Phys. Rev. Lett. 76, 3738 (1996).

  614. Swapan K. Pati, R. Chitra, Diptiman Sen, H. R.Krishnamurthy and S. Ramasesha, Density Matrix Renormalization Group Study of the Spin-1/2 Heisenberg system with Frustration and Dimerization, Phys. Rev. 6581 (1995).

  615. S. S. Borick, P. G. Debenedetti and S. Sastry, A Lattice Model of Network-Forming Fluids with Orientation-Dependent Bonding:Equilibrium, Stability, and Implications for the Phase Behavior of Supercooled Water, J. Phys. Chem. 99, 3781 (1995).

  616. Shobhana Narasimhan and J. W. Davenport, An ab initio study of polytetrahedral packing: the Al-Mg system, Physical Review B, Rapid Communications 51, 659 (1995).

  617. F. Sciortino and S. Sastry, Sound Propagation in Liquid Water: The Puzzle Continues, J. Chem. Phys. 100, 3881 (1994).

  618. S. Sastry, H. E. Stanley and F. Sciortino, Low frequency depolarized Raman Spectra in Water: Results from normal mode analysis, J. Chem. Phys. 100, 5361 (1994).

  619. A. Chakravarty, P. G. Debenedetti, S. Sastry and S-D. Yeo, Thermal expansion and stability limits of generalized van der waals fluids, J. Phys. Chem. 98, 6876 (1994).

  620. J. W. Davenport, N. Chetty, R. B. Marr, S. Narasimhan, J. E. Pasciak, R. F. Peierls and M. Weinert, First Principles Pseudopotential Calculations on Aluminum and Aluminum Alloys, The Minerals, Metals, and Materials Society,Warrendale (1994).

  621. S. Sastry, F. Sciortino and H. E.Stanley, Density Anomalies and Reentrant Spinodal Behavior, Chem. Phys. Lett. 207, 275 (1993).

  622. S. Sastry, F. Sciortino and H. E.Stanley, Limits of Stability of the Liquid Phase in a Lattice Model with Water-Like Properties, J. Chem. Phys. 98, 9863 (1993).

  623. Shobhana Narasimhan and David Vanderbilt, Elastic-Stress Domains and the Herringbone Reconstruction on Au(111), Physical Review Letters 69, 1564 (1992).

  624. S. Sastry, F. Sciortino and H. E. Stanley, Collective Excitations in Liquid Water at Low Frequency and Large Wave Vector, J. Chem. Phys. 95, 7775 (1991).

  625. Shobhana Narasimhan and David Vanderbilt, Anharmonic self energies of phonons in silicon, Physical Review B, Rapid Communications 43, 4541 (1991).

  626. G. Bhanot and S. Sastry, Solving the Ising Model exactly on a 5 X 5 X 4 Lattice Using the Connection Machine, J. Stat. Phys. 60, 333 (1990).

  627. S. C. Glotzer, D. Stauffer and S. Sastry, Damage Spreading in the Q2R Ising Model, Physica A 164, 1 (1990).

  628. Shobhana Narasimhan and David Vanderbilt, Lifetimes and frequency shifts of phonons in Si, Phonons 1, 89 (1990).

  629. David Vanderbilt, S. H. Taole and Shobhana Narasimhan, Anharmonic Elastic and Phonon Properties of Si, Physical Review B 40, 5657 (1989).

  630. Srinivas Krishnagopal, Shobhana Narasimhan and S. H. Patil, Multipolar Polarizabilities and Rydberg States, J. Chem. Phys. 83, 5772 (1985).

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