Research Group Publications

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 Amitabh Joshi Anuranjan Anand Balasubramanian Sundaram C. N. R. Rao 
C. P. Rajendran Chandrabhas Narayana Diwakar S. Venkatesan Eswaramoorthy M.G.U. Kulkarni 
Ganesh Subramanian Govindaraju T H Ila Hemalatha Balaram James P. Clement Chelliah 
Jayanta Haldar K. B. Sinha K.S. Narayan Kanishka Biswas Kaustuv Sanyal 
Kavita Jain Krishnan V.Kundu Tapas K.M. R. S. Rao Maneesha Inamdar 
Meheboob Alam Meher K. Prakash Namita Surolia Narasimha Roddam Rajesh Ganapathy 
Rama Govindarajan Ranjan Datta Ranjani Viswanatha Ravi Manjithaya S. N. Bhat 
Santosh Ansumali Santosh Ansumali Sarit S. Agasti Sebastian C Peter Sheeba Vasu 
Shivaprasad S. M.Shobhana Narasimhan Sreenivas K. R.Sridhar Rajaram Srikanth Sastry 
Subi Jacob George Subir K. Das Sundaresan A.Swapan Pati Tapas Kumar Maji 
Udaykumar Ranga Umesh V. Waghmare Valdiya K. S.Vidhyadhiraja N. S.Vidya T. N. C. 

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  1. Dibyajyoti Ghosh and Swapan K. Pati, Trapping of Gaseous Pollutants on Defective N-doped Graphene, Phys. Chem. Chem. Phys. (2016). In Press.

  2. Shubhajit Das and Swapan K. Pati, On the Mechanism of Frustrated Lewis Pair Catalysed Hydrogenation of Carbonyl Compounds, Chem-Euro. J (2016). In Press.

  3. 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).

  4. 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).

  5. 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).

  6. 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).

  7. 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).

  8. 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.

  9. Y. V. Suseela, Shubhajit Das, Swapan K pati and T. Govindaraju, Imidazolyl-Naphthalenediimide Based Threading Intercalators of DNA, ChemBioChem (2016). In Press.

  10. 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).

  11. 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).

  12. 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).

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

  14. 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).

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

  16. 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).

  17. 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).

  18. 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).

  19. 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).

  20. 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).

  21. 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).

  22. 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).

  23. 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).

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

  25. 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).

  26. 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).

  27. 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).

  28. 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).

  29. 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).

  30. 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).

  31. 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).

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

  33. 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).

  34. 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).

  35. 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).

  36. 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).

  37. 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).

  38. 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).

  39. 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).

  40. 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).

  41. 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).

  42. 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).

  43. 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).

  44. 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).

  45. 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).

  46. 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.

  47. 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).

  48. 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).

  49. 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).

  50. 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).

  51. 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).

  52. 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).

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

  54. 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).

  55. 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).

  56. 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).

  57. 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).

  58. 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).

  59. 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.

  60. 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).

  61. 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).

  62. 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).

  63. 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).

  64. 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).

  65. 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).

  66. 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).

  67. 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).

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

  69. 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).

  70. 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).

  71. 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).

  72. 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).

  73. 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).

  74. 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).

  75. 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).

  76. 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).

  77. 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).

  78. 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).

  79. 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).

  80. 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).

  81. 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).

  82. 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).

  83. 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).

  84. 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).

  85. 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).

  86. 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).

  87. 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).

  88. 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).

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

  90. 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).

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

  92. 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).

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

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

  95. 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).

  96. 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).

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

  98. 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).

  99. 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).

  100. 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).

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

  102. 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).

  103. 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).

  104. 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).

  105. 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).

  106. 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).

  107. 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).

  108. 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).

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

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

  111. 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).

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

  113. 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).

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

  115. 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.

  116. 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).

  117. 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.

  118. 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).

  119. 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).

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

  121. 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).

  122. 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).

  123. 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).

  124. 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).

  125. 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).

  126. 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).

  127. 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).

  128. 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).

  129. 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).

  130. 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).

  131. 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).

  132. 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).

  133. 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).

  134. 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).

  135. 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).

  136. 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).

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

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

  139. 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).

  140. 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).

  141. 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).

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

  143. 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).

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

  145. 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).

  146. 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).

  147. 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).

  148. 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).

  149. 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).

  150. 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).

  151. 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).

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

  153. 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).

  154. 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).

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

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

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

  158. 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).

  159. 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).

  160. 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).

  161. 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).

  162. 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).

  163. 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).

  164. 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).

  165. 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).

  166. 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).

  167. 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).

  168. 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).

  169. 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).

  170. 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).

  171. 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).

  172. 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).

  173. 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).

  174. 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).

  175. 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).

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

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

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

  179. 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).

  180. 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).

  181. 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).

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

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

  184. 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).

  185. 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).

  186. 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).

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

  188. 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).

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

  190. 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).

  191. 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).

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

  193. 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).

  194. 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).

  195. 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).

  196. 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).

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

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

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

  200. 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).

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

  202. 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).

  203. 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).

  204. 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).

  205. 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).

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

  207. 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).

  208. 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).

  209. 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).

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

  211. 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).

  212. 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).

  213. 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).

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

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

  216. 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).

  217. 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).

  218. 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).

  219. 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).

  220. 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).

  221. 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).

  222. 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).

  223. 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).

  224. 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).

  225. 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).

  226. 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).

  227. 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).

  228. 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).

  229. 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).

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