2018 2017 2016 2015 2014 2013 2012 2011 2010 2009
2008 2007 2006 2005 2004 2003 2002 2001 2000 1999
1998 1997 1996 1995 0000

    2018

  1. Suman Kuila, K. Venkata Rao, Swadhin Garain, Pralok K Samanta, Shubhajit Das, Swapan K Pati, Muthusamy Eswaramoorthy and Subi J. George, Aqueous Phase Phosphorescence: Ambient Triplet Harvesting of Purely Organic Phosphors via Supramolecular Scaffolding, Angew. Chem. Int. Ed,  (2018). In Press. , Read abstract.
  2. Neha Bothra, Sandhya Rai and Swapan K Pati, Tailoring Ca2Mn2O5 Based Perovskites for Improved Oxygen Evolution Reaction, ACS Appl. Energy Mater.,  (2018). In Press. , Read abstract.
  3. Shubhajit Das and Swapan K Pati,  Unravelling the Mechanism of Tin-based Frustrated Lewis Pair Catalysed Hydrogenation of Carbonyl Compounds  , Catalysis Science and Technology,  8, 5178 - 5189 (2018). , Read abstract.
  4. Rajarshi Dasgupta, Shubhajit Das, Swapan K Pati and Shabana Khan, N-Heterocyclic Germylene and Stannylene Catalyzed Selective Cyanosilylation and Hydroboration of Aldehydes, Submitted, (2018).
  5. S Roy, VM Suresh, A Hazra, A Bandyopadhyay, S Laha, SK Pati and TK Maji, Solvent-Modulated Emission Properties in a Superhydrophobic Oligo(p-phenyleneethynylene)-Based 3D Porous Supramolecular Framework, Inorganic Chemistry,  57, 8693 - 8696 (2018). , Read abstract.
  6. R. Haldar, S. Diring, P. K. Samanta, M. Muth, W. Clancy, A. Mazel, S. Schlabach, F. Kirschhoefer, G. Brenner-Weiss, S. K. Pati, F. Odobel and C. Wöll, , Angew. Chem. Int. Ed,  (2018). In Press.
  7. Venkata M. Suresh, Papri Sutar, Parul Verma, Shubhajit Das, Swapan K Pati and Tapas Kumar Maji, Designed Synthesis of Donor-Acceptor Porous Organic Polymer Photocatalysts for Visible-Light Driven Hydrogen Evolution, Submitted, (2018).
  8. Vivek Gupta, Debdeep Mandal, Shubhajit Das, Biswajit Santra, R S Narayanan, Nicolas Chrysochos, Carola Schulzke, Swapan K Pati, Vadapalli Chandrasekhar and Anukul Jana, Neutral and Anionic Phosphate-Diester as Molecular Template for the Encapsulation of Water Dimer, Chemical Communications,  54, 11913 - 11916 (2018). , Read abstract.
  9. K. Navamani, P. K. Samanta and Swapan K Pati, Theoretical Modeling of Charge Transport in Triphenylamine-Benzimidazole Based Organic Solids for Their Application as Host-Materials in Phosphorescent OLED, RSC Advances,  8, 30021 - 30039 (2018). In Press. , Read abstract.
  10. P Vishnoi, Madhulika Mazumder, Swapan K Pati and CNR Rao, Arsenene Nanosheets and Quantum Dots, New Journal of Chemistry,  (2018). In Press.
  11. P Vishnoi, Madhulika Mazumder, Manaswee Barua, Swapan K Pati and CNR Rao, Phosphorene Quantum Dots, Chem. Phys. Lett,  699, 223 - 228 (2018). , Read abstract.
  12. Shubhajit Das and Swapan K Pati, Mechanistic Insights into Catalytic CO2 Hydrogenation using Mn(I)-complexes with Pendant Oxygen Ligands, Catalysis Science and Technology (featured as one of the journal content highlights),  8, 3034 - 3043 (2018). , Read abstract.
  13. Syamantak Roy, Arkamita Bandyopadhyay, Mrinmay Das, Partha Pratim Ray, Swapan K. Pati and Tapas Kumar Maji, Redox-active and Semi-conducting Donor-Acceptor Conjugated Microporous Polymers as Metal-free ORR Catalysts, J. Mater. Chem. A,  6, 5587 - 5591 (2018). , Read abstract.
  14. Arkamita Bandyopadhyay, Dibyajyoti Ghosh and Swapan K Pati, Shining Light on New Generation Two Dimensional Materials in Computational Viewpoint, J. Phys. Chem. Lett.,  (2018). In Press.
  15. P. Kumar, J. Liu, Y. Hu, S. R. K. C. Yamijala, S. K Pati, J. Irudayaraj and G. Cheng, Alpha Lead oxide (α-PbO): A New 2D material with visible light sensitivity, Small,  (2018). In Press.
  16. Bradraj Pandey and Swapan K Pati, Quench dynamics of two-component dipolar fermions with and without disorder, Submitted, (2018).
  17. Pralok K. Samanta and Swapan K. Pati, Theoretical Insights into the Excited State Properties of Room Temperature Phosphorescence Emitting N-Substituted Naphthalimides  J. Mol. Model. 24, 246, (2018). , Read abstract.
  18. Shubhajit Das, Sukanta Mondal and Swapan K Pati, Mechanistic Insights into Hydrogen Activation by Frustrated N/Sn Lewis Pairs, Chem-Euro. J,  (2018). In Press. , Read abstract.
  19. Mani, Prabu, Sheelam, Anjaiah, Das, Shubhajit, Wang, Guanxiong, Ramani, Vijay, Ramanujam, Kothandaraman, Pati, Swapan and Mandal, Sukhendu,  Cobalt-based Metal-Organic Framework for Oxygen Reduction Reaction, ACS Omega,  3, 3830 - 3834 (2018). In Press.
  20. A. Bandyopadhyay, D. Ghosh and S. K. Pati, Structural and Magnetoelectronic Properties of Point Defects in MXenes from First Principles, Phys. Chem. Chem. Phys.,  (2018). In Press. , Read abstract.



  21. 2017

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  22. Syamantak Roy, Mrinmay Das, Arkamita Bandyopadhyay, Swapan K. Pati, Partha Pratim Ray and Tapas Kumar Maji, Colossal Increase in Electric Current and High Rectification Ratio in a Photoconducting, Self-Cleaning, and Luminescent Schottky Barrier NMOF Diode, J. Phys. Chem. C,  121, 23803 - 23810 (2017). , Read abstract.
  23. Pralok K. Samanta and Swapan K. Pati, Understanding the unfolding mechanism of human telomeric G-quadruplex using steered molecular dynamics simulation, Indian J. Chem.,  56A, 907 - 912 (2017). , Read abstract.
  24. Pratap Vishnoi, Parvin Fatahi, Manaswee Barua, Arkamita Bandyopadhyay, Swapan K. Pati and C.N.R. Rao, Covalently Functionalized Nanoparticles of Semiconducting Metal Chalcogenides and their Attributes, ChemNanoMat,  (2017). In Press. , Read abstract.
  25. Somananda Sanyal, Cristina Sissa, Francesca Terenziani, Swapan K. Pati and Anna Painelli, Superlinear amplification of the first hyperpolarizability of linear aggregates of DANS molecules, Phys. Chem. Chem. Phys.,  19, 24979 - 24984 (2017). , Read abstract.
  26. Swastika Banerjee, J. Park, C S. Hwang, S-Cheol Lee and S K Pati, Regulation of transport properties by polytypism: a computational study on bilayer MoS2, Phys. Chem. Chem. Phys.,  19, 21282 - 21286 (2017). , Read abstract.
  27. P. Vishnoi, S. Rajesh, S. Manjunatha, A. Bandyopadhyay, M. Barua, S. K. Pati and C.N.R. Rao, Doping phosphorene by holes and electrons through molecular charge transfer, ChemPhysChem,  (2017). In Press. , Read abstract.
  28. A. Bandyopadhyay, D. Ghosh and S. K. Pati, Trapping and Sensing Hazardous Insecticides by Chemically Modified Single Walled Carbon Nanotubes, Phys. Chem. Chem. Phys.,  19, 24059 - 24066 (2017). , Read abstract.
  29. 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). , Read abstract.
  30. 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.,  29, 3769 - 3777 (2017). In Press. , Read abstract.
  31. 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). , Read abstract.
  32. 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. , Read abstract.
  33. 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). , Read abstract.
  34. Bradraj Pandey and Swapan K. Pati, Triplet superfluidity on a triangular ladder with dipolar fermions, Phys. Rev. B,  95, 85105 - 85110 (2017). In Press. , Read abstract.
  35. 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). , Read abstract.
  36. 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). , Read abstract.
  37. Dibyajyoti Ghosh and Swapan K. Pati, Trapping of Gaseous Pollutants on Defective N-doped Graphene, Phys. Chem. Chem. Phys.,  19, 636 - 643 (2017). , Read abstract.
  38. 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). , Read abstract.



  39. 2016

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  40. 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). , Read abstract.
  41. 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). , Read abstract.
  42. 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). , Read abstract.
  43. 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). , Read abstract.
  44. 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). , Read abstract.
  45. 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.
  46. Y. V. Suseela, Shubhajit Das, Swapan K pati and T. Govindaraju, Imidazolyl-Naphthalenediimide Based Threading Intercalators of DNA, ChemBioChem,  17, 2162 - 2172 (2016). , Read abstract.
  47. 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). , Read abstract.
  48. 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). , Read abstract.
  49. 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). , Read abstract.
  50. Mohnish Pandey, Pallavi Bothra and Swapan K Pati, Phase Transition of MoS 2 Bilayer Structures, J. Phys. Chem. C,  120, 3776 - 3780 (2016). , Read abstract.
  51. 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). , Read abstract.
  52. Pallavi Bothra and Swapan K Pati, Towards methanol synthesis from CO2 and H2 on Iridium clusters, (2016).
  53. 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). , Read abstract.
  54. 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). , Read abstract.
  55. 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). , Read abstract.
  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). , Read abstract.
  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). , Read abstract.
  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). , Read abstract.
  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). , Read abstract.



  60. 2015

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  61. 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). , Read abstract.
  62. Dibyajyoti Ghosh, Prakash Parida, and Swapan K. Pati, Stable Line Defects in Silicene, Phys. Rev. B,  92, 195136 - 195146 (2015). , Read abstract.
  63. 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). , Read abstract.
  64. 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). , Read abstract.
  65. 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). , Read abstract.
  66. 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). , Read abstract.
  67. 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). , Read abstract.
  68. 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). , Read abstract.
  69. 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). , Read abstract.
  70. Dibyajyoti Ghosh, Prakash Parida and Swapan K. Pati, Spin Crossover Molecule based Thermoelectric Junction, Appl. Phys. Lett,  106, 193105 - 193108 (2015). , Read abstract.
  71. 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). , Read abstract.
  72. 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). , Read abstract.
  73. 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). , Read abstract.



  74. 2014

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  75. 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). , Read abstract.
  76. 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). , Read abstract.
  77. 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). , Read abstract.
  78. 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). , Read abstract.
  79. 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). , Read abstract.
  80. 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). , Read abstract.
  81. 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). , Read abstract.
  82. 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). , Read abstract.
  83. 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). , Read abstract.
  84. 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). , Read abstract.
  85. 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. , Read abstract.
  86. 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). , Read abstract.
  87. 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). , Read abstract.
  88. 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). , Read abstract.
  89. 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). , Read abstract.
  90. 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). , Read abstract.



  91. 2013

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  92. 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). , Read abstract.
  93. Arkamita Bandyopadhyay and Swapan K. Pati, Organic Molecules Adsorption on Single Layer MoS2: A Theoretical Study, Soc. Mat. Chem. Bulletin,  4, 1 - 4 (2013).
  94. 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). , Read abstract.
  95. 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). , Read abstract.
  96. 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). , Read abstract.
  97. 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). , Read abstract.
  98. 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).
  99. 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.
  100. 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). , Read abstract.
  101. 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). , Read abstract.
  102. 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). , Read abstract.
  103. 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). , Read abstract.
  104. 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). , Read abstract.
  105. 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). , Read abstract.
  106. 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). , Read abstract.
  107. 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). , Read abstract.
  108. Sasmita Mohakud and Swapan K. Pati, Inter- and Intrachain Charge Transport in Conjugated Organic Polymers: Case Studies for F8BT and F8TT Polymers, (2013).



  109. 2012

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  110. 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). , Read abstract.
  111. 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). , Read abstract.
  112. 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). , Read abstract.
  113. 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). , Read abstract.
  114. 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). , Read abstract.
  115. 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). , Read abstract.
  116. 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). , Read abstract.
  117. 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). , Read abstract.
  118. 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). , Read abstract.
  119. 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). , Read abstract.



  120. 2011

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  121. 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). , Read abstract.
  122. 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). , Read abstract.
  123. 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). , Read abstract.
  124. 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). , Read abstract.
  125. 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). , Read abstract.
  126. 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). , Read abstract.
  127. 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). , Read abstract.
  128. 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). , Read abstract.
  129. 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). , Read abstract.
  130. 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). , Read abstract.
  131. S. Mohakud, K. Hijii, S. Miyashita and S. K. Pati,   Effect of Dzyaloshinskii-Moriya Interactions on Kagome Antiferromagnetic Clusters, J. Phys. Chem. Solids,  (2011). , Read abstract.



  132. 2010

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  133. 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). , Read abstract.
  134. Arun K. Manna and Swapan K. Pati, Doping single-walled carbon nanotubes through molecular charge-transfer: a theoretical study, Nanoscale,  2, 1190 - 1195 (2010). , Read abstract.
  135. 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). , Read abstract.
  136. Sudipta Dutta and Swapan K. Pati, Novel Properties of Graphene Nanoribbons: A Review, J. Mater. Chem,  20, 8207 - 8223 (2010). , Read abstract.
  137. Sairam S. Mallajosyula and Swapan K. Pati, Towards DNA Conductivity : A Theoretical Perspective (A Review), J. Phys. Chem. Lett.,  1, 1881 - 1894 (2010). , Read abstract.
  138. 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). , Read abstract.
  139. 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). , Read abstract.
  140. Sudipta Dutta and Swapan K. Pati, Edge reconstructions induces magnetic and metallic behavior in zigzag graphene nanoribbons, Carbon,  48, 4409 - 4413 (2010). , Read abstract.
  141. 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). , Read abstract.
  142. 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).
  143. 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). , Read abstract.



  144. 2009

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  145. A. K. Cheetham, M. L. Klein and Swapan K. Pati, Editorial: Special Issue, J. Mater. Chem,  19, 4294 (2009). , Read abstract.
  146. 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). , Read abstract.
  147. 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). , Read abstract.
  148. 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). , Read abstract.
  149. 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). , Read abstract.
  150. 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). , Read abstract.
  151. 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). , Read abstract.
  152. 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). , Read abstract.
  153. Sasmita Mohakud and Swapan K Pati, Large Carrier Mobility in Octathio-Circulene Crystals: A Theoretical Study, J. Mater. Chem.,  19, 4356 (2009). In Press. , Read abstract.
  154. Sairam S. Mallajosyula and Swapan K Pati, Conformational Tuning of Magnetic Interactions in Metal-DNA, Angew. Chem. Int. Ed.,  48, 4977 (2009). , Read abstract.
  155. 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). , Read abstract.
  156. Sudipta Dutta, Arun K. Manna and Swapan K. Pati, Intrinsic Half-Metallicity in modified Graphene Nanoribbons, Phys. Rev. Lett.,  102, 096601 (2009). , Read abstract.
  157. 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). , Read abstract.
  158. Anasuya Kundu and Swapan K. Pati, Quantum Phase Transitions in a Dimerized Bose-Hubbard Model: A DMRG Study, Euro. Phys. Letts.,  85, 43001 (2009). , Read abstract.
  159. 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. , Read abstract.
  160. 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). , Read abstract.
  161. 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. , Read abstract.
  162. 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). , Read abstract.
  163. 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). , Read abstract.
  164. Sudipta Dutta and Swapan K. Pati, Electrical Rectification: A Tale of Two Isomers, Resonance,  14, 80 (2009). , Read abstract.



  165. 2008

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  166. 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). , Read abstract.
  167. 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).
  168. 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). , Read abstract.
  169. 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). , Read abstract.
  170. 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). , Read abstract.
  171. 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). , Read abstract.
  172. 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). , Read abstract.
  173. 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). , Read abstract.
  174. 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). , Read abstract.
  175. 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). , Read abstract.
  176. 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). , Read abstract.
  177. 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). , Read abstract.
  178. 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). , Read abstract.
  179. 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). , Read abstract.
  180. 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). , Read abstract.
  181. 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,  b77, 73412 (2008). , Read abstract.
  182. Swapan K. Pati and C. N. R. Rao, Kagome network compounds and their novel magnetic properties, Chem. Comm. Feature Article,  4683 - 4693 (2008). , Read abstract.
  183. S. Lakshmi, Sudipta Dutta and Swapan K. Pati, Molecular Electronics: Effect of Electric Field, J. Phys. Chem. C,  112, 14718 (2008). , Read abstract.



  184. 2007

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  185. 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).
  186. 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). , Read abstract.
  187. 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). , Read abstract.
  188. Swapan K. Pati, Charge-ordering in Quarter-Filled Low-Dimensional Conductors: Implications of Long-Range Coulomb Interactions, J. Indian Inst. Sci.,  86, 797 (2007). , Read abstract.
  189. 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). , Read abstract.
  190. D. Parihari and Swapan K. Pati, Diverging Heisenberg spin ladders: Ground state and low energy excitations, J. Phys. Cond. Mat. (FTC),  19, 172201 (2007). , Read abstract.
  191. 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). , Read abstract.
  192. 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). , Read abstract.
  193. 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). , Read abstract.
  194. 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). , Read abstract.
  195. 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).
  196. 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). , Read abstract.
  197. 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). , Read abstract.
  198. Ayan Datta and Swapan K. Pati, Computational design of high hydrogen adsorption efficiency in molecular Sulflower, J. Phys. Chem. C (Letter),  111, 4487 (2007). , Read abstract.
  199. 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). , Read abstract.
  200. 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). , Read abstract.
  201. Sairam S. Mallajosyula and Swapan K. Pati, Structure and transport characteristics of modified DNA with magnetic ions, Phys. Rev. Lett.,  98, 136601 (2007). , Read abstract.



  202. 2006

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  203. Ayan Datta and Swapan K. Pati, Limit to puckering of benzene with sterically crowded molecules: Hexaferrocenylbenzene, Chemical Physics Letters,  433, 67 (2006). , Read abstract.
  204. B. Muralid haran, A. W. Ghosh, Swapan Pati and S. Datta, Are short molecules quantum dot arrays?, IEEE Conference on Nanotechnology,  130, 1 (2006). , Read abstract.
  205. 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). , Read abstract.
  206. 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). , Read abstract.
  207. 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). , Read abstract.
  208. 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). , Read abstract.
  209. 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.,  A 11, 5156 (2006). , Read abstract.
  210. 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). , Read abstract.
  211. 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). , Read abstract.
  212. 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). , Read abstract.
  213. 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). , Read abstract.
  214. 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). , Read abstract.
  215. 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.,  B 11, 24674 (2006). , Read abstract.



  216. 2005

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  217. 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). , Read abstract.
  218. 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). , Read abstract.
  219. 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). , Read abstract.
  220. 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). , Read abstract.
  221. 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). , Read abstract.
  222. 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). , Read abstract.
  223. 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.,  A 10, 4112 (2005). , Read abstract.
  224. Ayan Datta and Swapan K. Pati, Nonlinear Optical Properties in Calix[n]arenes: Orientation Effects of Monomers, Chem. Eur. J.,  11, 4961 (2005). , Read abstract.
  225. S. Lakshmi, Ayan Datta and Swapan K. Pati, Long range electron transfer across pi-conjugated systems: Role of electron correlations, Phys. Rev.,  B 72, 45131 (2005). , Read abstract.
  226. Ayan Datta and Swapan K. Pati, Rationalization of pi-sigma (anti)aromaticity in all-metal molecular cluster, J. Chem. Theory & Compt.,  1, 824 (2005). , Read abstract.
  227. 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). , Read abstract.
  228. 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). , Read abstract.
  229. 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). , Read abstract.
  230. S. Lakshmi and Swapan K. Pati, Negative Differential Resistance in a One-dimensional Molecular Wire with Odd Number of Atoms, Pramana,  65, 593 (2005). , Read abstract.
  231. Daly Davis, K. Sreekumar and Swapan. K. Pati, Designing effective nonlinear optical (NLO) materials with chiral substituents, Syn. Metals,  155, 384 (2005). , Read abstract.
  232. 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). , Read abstract.



  233. 2004

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  234. 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).
  235. 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.,  A 10, 9527 (2004). , Read abstract.
  236. Swapan K. Pati, Extremely Large Nonlinear Absorption Cross Sections in Organic Polymeric Chains, Europhysics Letters,  68, 426 (2004). , Read abstract.
  237. 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). , Read abstract.
  238. Debabrata Parihari and Swapan K. Pati, Effect of chiral interactions in frustrated magnetic chains, Phys. Rev B (rapid comm.),  70, 180403 R (2004).
  239. S. Mandal, Swapan K. Pati, M. A. Green and S. Natarajan, Magnetic Studies on a New Low-Dimensional Antiferromagnetic Iron-Phosphate, J. Phys. Chem.,  B 10, 20351 (2004). , Read abstract.
  240. 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). , Read abstract.
  241. Swapan K. Pati and S. Ramasesha, Model exact many-body studies of charge transfer through bridged systems, J. Phys. Condens. Matter,  16, 989 (2004). , Read abstract.
  242. 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). , Read abstract.
  243. 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.,  B 70, 54410 (2004). , Read abstract.



  244. 2003

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  245. 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). , Read abstract.
  246. 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). , Read abstract.
  247. Swapan K. Pati, Alternating Spin-1/Spin-1/2 Sites in a Diamond Lattice: Ground State and Excitations, Phys. Rev.,  B 67, 184411 (2003). , Read abstract.
  248. A. Datta and Swapan K. Pati, Dipole Orientation Effects on Nonlinear Optical Properties of Organic Molecular Aggregates, J. Chem. Phys.,  118, 8420 (2003). , Read abstract.
  249. Swapan K. Pati, Transport in molecular wire with long range Coulomb interactions: a mean-field approach, J. Chem. Phys.,  118, 6529 (2003). , Read abstract.
  250. 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). , Read abstract.



  251. 2002

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



  254. 2001

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  255. 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). , Read abstract.
  256. 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). , Read abstract.



  257. 2000

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  258. 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). , Read abstract.
  259. Swapan K. Pati, Rajiv R. P. Singh, Correlated spin and orbital dimerizations in spin-orbital model, Phys. Rev.,  B 61, 5868 (2000). , Read abstract.
  260. 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). , Read abstract.



  261. 1999

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  262. 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.,  B 59, 14827 (1999). , Read abstract.
  263. 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). , Read abstract.
  264. K. Tandon, S. Lal, Swapan K. Pati, S. Ramasesha and D. Sen, Magnetization properties of some quantum spin ladders, Phys. Rev.,  B 59, 396 (1999). , Read abstract.
  265. 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.,  B 60, 7695 (1999). , Read abstract.



  266. 1998

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  267. 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). , Read abstract.
  268. Z. Shuai, J. L. Bredas, Swapan K. Pati and S. Ramasesha, Exciton binding energy in the strong correlation limit of conjugated chains, Phys. Rev.,  B 58, 15329 (1998). , Read abstract.
  269. S. Bhattacharyya, Swapan K. Pati and S. V. Subramanyam, Structural modeling of amorphous conducting carbon film, SPIE-Int. Soc. Opt. Eng., p.,  851 (1998).
  270. Y. Anusooya, A. Chakrbarti, Swapan K Pati and S.Ramasesha, Ring Currents in Conjugated Polycyclic systems, Int. J. of Quant. Chem.,  70, 503 (1998).



  271. 1997

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  272. 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).
  273. 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).
  274. 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.,  B 55, 8894 (1997).
  275. 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).
  276. 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).
  277. 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.,  B 55, 15368 (1997).
  278. 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).
  279. 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).
  280. 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).
  281. 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.,  B56, 9298 (1997).
  282. 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).



  283. 1996

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  284. 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).
  285. 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.,  B 54, 7598 (1996).



  286. 1995

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  287. 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.,  B 52, 6581 (1995).



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  289. , , (0000).

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Last updated: 2nd Feb 2014