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Mohakud, S. ; Hijii, K. ; Miyashita, S. ; Pati, S. K. (2012) Effect of Dzyaloshinskii-Moriya interactions on Kagome anti-ferromagnetic clusters Journal of Physics and Chemistry of Solids, 73 (2). pp. 374-383. ISSN 0022-3697

Chakraborty, Anindita ; Gurunatha, K. L. ; Muthulakshmi, A. ; Dutta, Sudipta ; Pati, Swapan K. ; Maji, Tapas Kumar (2012) Assembly of trinuclear and tetranuclear building units of Cu²⁺ towards two 1D magnetic systems: synthesis and magneto-structural correlations Dalton Transactions, 41 (19). pp. 5879-5888. ISSN 0300-9246

Samanta, Pralok K. ; Periyasamy, Ganga ; Manna, Arun K. ; Pati, Swapan K. (2012) Computational studies on structural and optical properties of single-stranded DNA encapsulated silver/gold clusters Journal of Materials Chemistry, 22 (14). pp. 6774-6781. ISSN 0959-9428

Sissa, C. ; Terenziani, F. ; Painelli, A. ; Manna, A. K. ; Pati, S. K. (2012) Resonance energy transfer between polar charge-transfer dyes: a focus on the limits of the dipolar approximation Chemical Physics . No pp. given.. ISSN 0301-0104

Ghosh, Sandeep ; Sharma Yamijala, S. R. K. C. ; Pati, Swapan K. ; Rao, C. N. R. (2012) The interaction of halogen molecules with SWNTs and graphene RSC Advances, 2 (3). pp. 1181-1188. ISSN 2046-2069

Maity, Debabrata ; Manna, Arun K. ; Karthigeyan, D. ; Kundu, Tapas K. ; Pati, Swapan K. ; Govindaraju, T. (2011) Visible-near-infrared and fluorescent copper sensors based on julolidine conjugates: selective detection and fluorescence imaging in living cells Chemistry - A European Journal, 17 (40). pp. 111152-11161. ISSN 0947-6539

Basheer, Ershaad Ahamed ; Parida, Prakash ; Pati, Swapan K. (2011) Electronic and magnetic properties of BNC nanoribbons: a detailed computational study New Journal of Physics, 13 (5). 053008-053008. ISSN 1367-2630

Sissa, C. ; Manna, A. K. ; Terenziani, F. ; Painelli, A. ; Pati, S. K. (2011) Beyond the Förster formulation for resonance energy transfer: the role of dark states PCCP: Physical Chemistry Chemical Physics, 13 (28). pp. 12734-12744. ISSN 1463-9076

Ghosh, Dibyajyoti ; Periyasamy, Ganga ; Pati, Swapan K. (2011) Density functional theoretical investigation of the aromatic nature of BN substituted benzene and four ring polyaromatic hydrocarbons PCCP: Physical Chemistry Chemical Physics, 13 (46). pp. 20627-20636. ISSN 1463-9076

Parida, Prakash ; Pati, Swapan K. ; Painelli, Anna (2011) Negative differential conductance in nanojunctions: a current constrained approach Physical Review B: Condensed Matter and Materials Physics, 83 (16). pp. 165404-165410. ISSN 1098-0121

Manna, Arun K. ; Pati, Swapan K. (2011) Tunable electronic and magnetic properties in B_xN_yC_z nanohybrids: effect of domain segregation The Journal of Physical Chemistry C, 115 (21). pp. 10842-10850. ISSN 1932-7455

Yamijala, Sharma ; Periyasamy, Ganga ; Pati, Swapan K. (2011) computational studies on structural and excited-state properties of modified chlorophyll f with various axial ligands Journal of Physical Chemistry A, 115 (44). pp. 12298-12306. ISSN 1089-5639

Dutta, Sudipta ; Pati, Swapan K. (2010) Edge reconstructions induce magnetic and metallic behavior in zigzag graphene nanoribbons Carbon, 48 (15). pp. 4409-4413. ISSN 0008-6223

Mohakud, Sasmita ; Alex, Andrews P. ; Pati, Swapan K. (2010) Ambipolar charge transport in α-oligofurans: a theoretical study The Journal of Physical Chemistry C, 114 (48). pp. 20436-20442. ISSN 1932-7455

Pandith, Altaf Hussain ; Pati, Swapan K. (2010) Conformational analysis and vibrational circular dichroism of Tris(ethylenediamine)ruthenium(II) complex: a theoretical study The Journal of Physical Chemistry A, 114 (1). pp. 87-92. ISSN 1089-5639

Manna, Arun K. ; Pati, Swapan K. (2010) Doping single-walled carbon nanotubes through molecular charge-transfer: a theoretical study Nanoscale, 2 (7). pp. 1190-1195. ISSN 2040-3364

Dutta, Sudipta ; Pati, Swapan K. (2010) Novel properties of graphenenanoribbons: a review Journal of Materials Chemistry, 20 (38). pp. 8207-8223. ISSN 0959-9428

Parida, Prakash ; Kundu, Anasuya ; Pati, Swapan K. (2010) One-dimensional organometallic V-anthracene wire and its B-N analogue: efficient half-metallic spin filters PCCP: Physical Chemistry Chemical Physics, 12 (26). pp. 6924-6927. ISSN 1463-9076

Nagaraja, C. M. ; Behera, J. N. ; Maji, Tapas K. ; Pati, Swapan K. ; Rao, C. N. R. (2010) Organically-templated Kagomé compounds containing two transition metal ions Dalton Transactions, 39 (30). pp. 6947-6949. ISSN 0300-9246

Mallajosyula, Sairam S. ; Pati, Swapan K. (2010) Toward DNA conductivity: a theoretical perspective The Journal of Physical Chemistry Letters, 1 (12). pp. 1881-1894. ISSN 1948-7185

Sarish, Sankaranarayana Pillai ; Nembenna, Sharanappa ; Roesky, Herbert W. ; Ott, Holger ; Pal, Aritra ; Stalke, Dietmar ; Dutta, Sudipta ; Pati, Swapan K. (2009) Soluble molecular dimers of CaO and SrO stabilized by a Lewis Acid Angewandte Chemie International Edition, 48 (46). pp. 8740-8742. ISSN 1433-7851

Dutta, Sudipta ; Mandal, Tarun K. ; Datta, Ayan ; Pati, Swapan K. (2009) Understanding Peierls distortion in one-dimensional infinite V-chain and V-Bz multi-decker complex Chemical Physics Letters, 479 (1-3). pp. 133-136. ISSN 0009-2614

Mandal, Tarun K. ; Dutta, Sudipta ; Pati, Swapan K. (2009) Electronic absorption spectra and nonlinear optical properties of CO₂ molecular aggregates: a quantum chemical study Journal of Chemical Sciences, 121 (5). pp. 873-880. ISSN 0253-4134

Voggu, Rakesh ; Pati, Swapan K. ; Rao, C. N. R. (2009) Effect of electronic coupling between CdSe nanocrystals on the photoluminescence spectra Journal of Nanoscience and Nanotechnology, 9 (9). pp. 5646-5651. ISSN 1533-4880

Mallajosyula, Sairam S. ; Pati, Swapan K. (2009) Conformational tuning of magnetic interactions in Metal-DNA complexes Angewandte Chemie International Edition, 48 (27). pp. 4977-4981. ISSN 1433-7851

Manna, Arun K. ; Pati, Swapan K. (2009) Tuning the electronic structure of graphene by molecular charge transfer: a computational study Chemistry - An Asian Journal, 4 (6). pp. 855-860. ISSN 1861-4728

Jana, Anukul ; Sen, Sakya S. ; Roesky, Herbert W. ; Schulzke, Carola ; Dutta, Sudipta ; Pati, Swapan K. (2009) End-on nitrogen insertion of a diazo compound into a germanium (II) hydrogen bond and a comparable reaction with diethyl azodicarboxylate Angewandte Chemie International Edition, 48 (23). pp. 4246-4248. ISSN 1433-7851

Thomas, Reji ; Mallajyosula, Sairam S. ; Lakshmi, S. ; Pati, Swapan K. ; Kulkarni, G. U. (2009) Conjugation in 1,4-diphenylbutadiyne and 1,2-diphenylacetylene: a combined experimental and theoretical study Journal of Molecular Structure, 922 (1-3). pp. 46-50. ISSN 0022-2860

Kundu, Anasuya ; Pati, Swapan K. (2009) Quantum phase transitions in a dimerized Bose-Hubbard model: a DMRG study EPL: Europhysics Letters, 85 (4). 43001_1-43001_5. ISSN 0295-5075

Parida, Prakash ; Lakshmi, S. ; Pati, Swapan K. (2009) Negative differential resistance in nanoscale transport in the Coulomb blockade regime Journal of Physics: Condensed Matter, 21 (9). 095301_1-095301_5. ISSN 0953-8984

Mandal, Tarun K. ; Pati, Swapan K. ; Datta, Ayan (2009) Degenerate intermolecular and intramolecular proton-transfer reactions: electronic structure of the transition states The Journal of Physical Chemistry A, 113 (29). pp. 8147-8151. ISSN 1089-5639

Mallajosyula, Sairam S. ; Gupta, Ashutosh ; Pati, Swapan K. (2009) Fluctuations at the base pair level effecting charge transfer in DNA The Journal of Physical Chemistry A, 113 (16). pp. 3955-3962. ISSN 1089-5639

Dutta, Sudipta ; Manna, Arun K. ; Pati, Swapan K. (2009) Intrinsic half-metallicity in modified graphene nanoribbons Physical Review Letters, 102 (9). 096601_1- 096601 _4. ISSN 0031-9007

Mohakud, Sasmita ; Pati, Swapan K. (2009) Large carrier mobilities in octathio[8]circulene crystals: a theoretical study Journal of Materials Chemistry, 19 (25). pp. 4356-4361. ISSN 0959-9428

Mallajosyula, Sairam S. ; Parida, Prakash ; Pati, Swapan K. (2009) Organometallic vanadium-borazine systems: efficient one-dimensional half-metallic spin filters Journal of Materials Chemistry, 19 (12). pp. 1761-1766. ISSN 0959-9428

Parida, Prakash ; Kundu, Anasuya ; Pati, Swapan K. (2009) The electronic and magnetic properties of a few transition-metal clusters Journal of Cluster Science, 20 (2). pp. 355-364. ISSN 1040-7278

Kanoo, Prakash ; Madhu, C. ; Mostafa, Golam ; Maji, Tapas Kumar ; Sundaresan, A. ; Pati, Swapan K. ; Rao, C. N. R. (2009) A planar Cu²⁺ (S=½) kagomé network pillared by 1,2-bis(4-pyridyl) ethane with interesting magnetic properties Dalton Transactions (26). pp. 5062-5064. ISSN 0300-9246

Mallajosyula, Sairam S. ; Usha, H. ; Datta, Ayan ; Pati, Swapan K. (2008) Molecular modelling of a chemodosimeter for the selective detection of As(III) ion in water Journal of Chemical Sciences, 120 (6). pp. 627-635. ISSN 0253-4134

Thomas, Reji ; Pal, Shrinwantu ; Datta, Ayan ; Marchewka, Mariusz K. ; Ratajczak, Henryk ; Pati, Swapan K. ; Kulkarni, G. U. (2008) Charge density analysis of two proton transfer complexes: understanding hydrogen bonding and determination of in-crystal dipole moments Journal of Chemical Sciences, 120 (6). pp. 613-620. ISSN 0253-4134

Dutta, Sudipta ; Lakshmi, S. ; Pati, Swapan K. (2008) Comparative study of electron conduction in azulene and naphthalene Bulletin of Materials Science, 31 (3). pp. 353-358. ISSN 0250-4707

Mandal, Sukhendu ; Banerjee, Debamalya ; Bhat, S. V. ; Pati, Swapan K. ; Natarajan, Srinivasan (2008) Synthesis, structure, and magnetic properties of a new three-dimensional iron phosphite, [C₄N₂H₁₂][Fe₄(H₂O)₃(HPO₃)₇]·(H₂O)_xx = 0.6 European Journal of Inorganic Chemistry, 2008 (9). pp. 1386-1391. ISSN 1434-1948

Dutta, Sudipta ; Pati, Swapan K. (2008) External electric field mediated quantum phase transitions in one-dimensional charge-ordered insulators: a density matrix renormalization group study Journal of Physics: Condensed Matter, 20 (7). 075226_1-075226_6. ISSN 0953-8984

Mallajosyula, Sairam S. ; Pati, Swapan K. (2008) Benzimidazole-modified single-stranded DNA: stable scaffolds for 1-dimensional spintronics constructs The Journal of Physical Chemistry B, 112 (51). pp. 16982-16989. ISSN 1089-5647

John, Neena Susan ; Pati, S. K. ; Kulkarni, G. U. (2008) Electrical characteristics of layered palladium alkanethiolates by conducting atomic force microscopy Applied Physics Letters, 92 (1). 013120_1-013120_3. ISSN 0003-6951

Dutta, Sudipta ; Lakshmi, S. ; Pati, Swapan K. (2008) Electron-electron interactions on the edge states of graphene: a many-body configuration interaction study Physical Review B: Condensed Matter and Materials Physics, 77 (7). 073412_1-073412_4. ISSN 1098-0121

Dutta, Sudipta ; Pati, Swapan K. (2008) Half-metallicity in undoped and boron doped graphene nanoribbons in the presence of semilocal exchange-correlation interactions The Journal of Physical Chemistry B, 112 (5). pp. 1333-1335. ISSN 1089-5647

Pati, Swapan K. ; Rao, C. N. R. (2008) Kagome network compounds and their novel magnetic properties Chemical Communications (39). pp. 4683-4693. ISSN 1359-7345

Lakshmi, S. ; Dutta, Sudipta ; Pati, Swapan K. (2008) Molecular electronics: effect of external electric field The Journal of Physical Chemistry C, 112 (38). pp. 14718-14730. ISSN 1932-7455

Mallajosyula, Sairam S. ; Lin, J. C. ; Cox, D. L. ; Pati, S. K. ; Singh, R. R. P. (2008) Sequence dependent electron transport in wet DNA: ab initio and molecular dynamics studies The Journal of Physical Chemistry A, 101 (17). pp. 176805-176808. ISSN 1089-5639

Raidongia, Kalyan ; Jagadeesan, Dinesh ; Upadhyay-Kahaly, Mousumi ; Waghmare, U. V. ; Pati, Swapan K. ; Eswaramoorthy, M. ; Rao, C. N. R. (2008) Synthesis, structure and properties of homogeneous BC₄N nanotubes Journal of Materials Chemistry, 18 (1). pp. 83-90. ISSN 0959-9428

Pal, Shrinwantu ; Manna, Arun K. ; Pati, Swapan K. (2008) 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 The Journal of Chemical Physics, 129 (20). 204301_1-204301_7. ISSN 0021-9606

Muralidharan, B. ; Ghosh, A. W. ; Pati, S. K. ; Datta, S. (2007) Theory of high bias Coulomb Blockade in ultrashort molecules IEEE Transactions on Nanotechnology, 6 (5). pp. 536-544. ISSN 1536-125X

Dutta, Sudipta ; Lakshmi, S. ; Pati, Swapan K. (2007) Effect of electric field on one-dimensional insulators: a density matrix renormalization group study Journal of Physics: Condensed Matter, 19 (32). 322201_1-322201_7. ISSN 0953-8984

Parihari, Debabrata ; Pati, Swapan K. (2007) Diverging Heisenberg spin ladders: ground state and low energy excitations Journal of Physics: Condensed Matter, 19 (17). 172201_1-172201_6. ISSN 0953-8984

John, Neena Susan ; Kulkarni, G. U. ; Datta, Ayan ; Pati, Swapan K. ; Komori, F. ; Kavitha, G. ; Narayana, Chandrabhas ; Sanyal, M. K. (2007) Magnetic interactions in layered nickel alkanethiolates The Journal of Physical Chemistry C, 111 (5). pp. 1868-1870. ISSN 1932-7447

Datta, Ayan ; Mohakud, Sasmita ; Pati, Swapan K. (2007) Comparing the electron and hole mobilities in the α and β phases of perylene: role of π-stacking Journal of Materials Chemistry, 17 (19). pp. 1933-1938. ISSN 0959-9428

Datta, Ayan ; Pati, Swapan K. (2007) Computational design of high hydrogen adsorption efficiency in molecular "Sulflower" The Journal of Physical Chemistry C, 111 (12). pp. 4487-4490. ISSN 1932-7455

Mallajosyula, Sairam S. ; Pati, Swapan K. (2007) Effect of protonation on the electronic properties of DNA base pairs: applications for molecular electronics The Journal of Physical Chemistry B, 111 (4). pp. 11614-11618. ISSN 1089-5647

Datta, Ayan ; Mohakud, Sasmita ; Pati, Swapan K. (2007) Electron and hole mobilities in polymorphs of benzene and naphthalene: role of intermolecular interactions The Journal of Chemical Physics, 126 (14). 144710_1-144710_7. ISSN 0021-9606

Datta, Ayan ; Mallajosyula, Sairam S. ; Pati, Swapan K. (2007) Nonlocal electronic distribution in metallic clusters: a critical examination of aromatic stabilization Accounts of Chemical Research, 40 (3). pp. 213-221. ISSN 0001-4842

Pal, Shrinwantu ; Datta, Ayan ; Pati, Swapan K. (2007) Role of dipolar interactions in fine-tuning the linear and nonlinear optical responses in porphyrins Computing Letters, 3 (2-4). pp. 367-372. ISSN 1574-0404

Mohakud, S. ; Pati, Swapan K. ; Miyashita, Seiji (2007) Size-dependent low-energy excitations in an alternating spin-1/spin- ½ antiferromagnetic chain: spin-wave theory and density-matrix renormalization-group studies Physical Review B: Condensed Matter and Materials Physics, 76 (1). 014435_1-014435_5. ISSN 1098-0121

Mohan, P. J. ; Datta, Ayan ; Pati, Swapan K. (2007) 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 Science and Engineering, 7 (5-6). pp. 489-494. ISSN 1472-7978

Mallajosyula, Sairam S. ; Pati, Swapan K. (2007) Structure and transport characteristics of modified DNA with magnetic ions Physical Review Letters, 98 (13). pp. 136601-136604. ISSN 0031-9007

Mandal, Sukhendu ; Green, Mark A. ; Pati, Swapan Kumar ; Natarajan, Srinivasan (2007) Synthesis, structure and magnetic properties of an inorganic-organic hybrid compound Journal of Materials Chemistry, 17 (10). pp. 980-985. ISSN 0959-9428

Rao, Vandavasi K. ; Green, Mark A. ; Pati, Swapan K. ; Natarajan, Srinivasan (2007) 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 The Journal of Physical Chemistry B, 111 (44). pp. 12700-12706. ISSN 1089-5647

Mallajosyula, Sairam S. ; Pati, Swapan K. (2007) Vanadium-benzimidazole-modified sDNA: a one-dimensional half-metallic ferromagnet The Journal of Physical Chemistry B, 111 (50). pp. 13877-13880. ISSN 1089-5647

Datta, Ayan ; Pati, Swapan K. (2006) Limit to puckering of benzene with sterically crowded molecules: hexaferrocenylbenzene Chemical Physics Letters, 433 (1-3). pp. 67-70. ISSN 0009-2614

Pati, Swapan K. (2006) Charge-ordering in quarter-filled low-dimensional conductors: implications of long-range Coulomb interactions Journal of the Indian Institute of Science, 86 (6). pp. 797-803. ISSN 0970-4140

Sengupta, Sheelan ; Lakshmi, S. ; Pati, Swapan K. (2006) Effects of dimerization and spin polarization on the conductance of a molecular wire Journal of Physics: Condensed Matter, 18 (40). pp. 9189-9200. ISSN 0953-8984

Natarajan, Srinivasan ; Narayan, K. S. ; Pati, Swapan K. (2006) Synthesis, structure and magnetic properties of the poly­oxovanadate cluster [Zn₂(NH₂(CH₂)₂NH₂)₅][{Zn(NH₂(CH₂)₂ NH₂)₂}₂{V₁₈O₄₂(H₂O)}] ·xH₂O (x ~ 12), possessing a layered structure Journal of Chemical Sciences, 118 (1). pp. 57-65. ISSN 0377-8444

Mallajosyula, Sairam S. ; Datta, Ayan ; Pati, Swapan K. (2006) Aromatic superclusters from all-metal aromatic and antiaromatic monomers, [Al₄]^2- and [Al₄]^4- The Journal of Physical Chemistry B, 110 (41). pp. 20098-20101. ISSN 1089-5647

Sarkar, Sumana ; Datta, Ayan ; Mondal, Amrita ; Chopra, Deepak ; Ribas, Joan ; Rajak, Kajal Krishna ; Sairam, S. M. ; Pati, Swapan K. (2006) Competing magnetic interactions in a dinuclear Ni (II) complex: antiferromagnetic OH···O moiety and ferromagnetic N₃-ligand The Journal of Physical Chemistry B, 110 (1). pp. 12-15. ISSN 1089-5647

Mallajosyula, Sairam S. ; Datta, Ayan ; Pati, Swapan K. (2006) Conformational preference in heteroatomic analogues of ethane, H₃X-YH₃ (X = B, Al; Y = N, P): implications of charge transfer The Journal of Physical Chemistry A, 110 (15). pp. 5156-5163. ISSN 1089-5639

Datta, Ayan ; Pati, Swapan K. (2006) Dipolar interactions and hydrogen bonding in supramolecular aggregates: understanding cooperative phenomena for 1st hyperpolarizability Chemical Society Reviews, 35 (12). pp. 1305-1323. ISSN 0306-0012

Rehaman, Abdul ; Datta, Ayan ; Mallajosyula, Sairam S. ; Pati, Swapan K. (2006) Quantifying aromaticity at the molecular and supramolecular limits: comparing homonuclear, heteronuclear, and H-bonded systems Journal of Chemical Theory and Computation, 2 (1). pp. 30-36. ISSN 1549-9618

Thomas, Reji ; Lakshmi, S. ; Pati, Swapan K. ; Kulkarni, G. U. (2006) Role of triple bond in 1,2-diphenylacetylene crystal: a combined experimental and theoretical study The Journal of Physical Chemistry B, 110 (48). pp. 24674-24677. ISSN 1089-5647

Datta, Ayan ; Pati, Swapan K. (2006) Stability of cyclic (H₂O)_n clusters within molecular solids: role of aromaticity International Journal of Quantum Chemistry, 106 (7). pp. 1697-1702. ISSN 0020-7608

Mohan, P. J. ; Datta, Ayan ; Mallajosyula, Sairam S. ; Pati, Swapan K. (2006) Structures of nucleobases trapped within Au triangles and its effects on hydrogen bonding in base pairs of DNA The Journal of Physical Chemistry B, 110 (37). pp. 18661-18664. ISSN 1089-5647

Datta, Ayan ; Pati, Swapan K. (2005) Linear and nonlinear optical polarizabilities in supramolecular aggregates: effects of hydrogen bonding and dipolar interactions Journal of Molecular Structure (Theochem), 756 (1-3). pp. 97-102. ISSN 0166-1280

Davis, Daly ; Sreekumar, K. ; Pati, Swapan K. (2005) Designing effective nonlinear optical (NLO) materials with chiral substituents Synthetic Metals, 155 (2). pp. 384-388. ISSN 0379-6779

Datta, Ayan ; Pati, Swapan K. (2005) Proton-pump mechanism in retinal Schiff base: On the molecular structure of the M-state Synthetic Metals, 155 (2). pp. 402-405. ISSN 0379-6779

Mallajosyula, Sairam S. ; Datta, Ayan ; Pati, Swapan K. (2005) Structure and electronic properties of the Watson-Crick base pairs: role of hydrogen bonding Synthetic Metals, 155 (2). pp. 398-401. ISSN 0379-6779

Datta, Ayan ; Pati, Swapan K. (2005) Nonlinear optical properties in calix[n]arenes: orientation effects of monomers Chemistry - A European Journal, 11 (17). pp. 4961-4969. ISSN 0947-6539

Mandal, Sukhendu ; Pati, Swapan Kumar ; Green, Mark A. ; Natarajan, Srinivasan (2005) Inorganic- organic hybrid compounds: synthesis, structure, and magnetic properties of the first organically templated iron oxalate- phosphite,[C₄N₂H₁₂][Fe^II₄(HPO₃)₂(C₂O₄)₃], possessing infinite Fe-O-Fe chains Chemistry of Materials, 17 (11). pp. 2912-2917. ISSN 0897-4756

Datta, Ayan ; John, Neena S. ; Kulkarni, G. U. ; Pati, Swapan K. (2005) Aromaticity in stable tiara nickel thiolates: computational and structural analysis The Journal of Physical Chemistry A, 109 (51). pp. 11647-11649. ISSN 1089-5639

Lakshmi, S. ; Pati, Swapan K. (2005) Current-voltage characteristics in donor-acceptor systems: implications of a spatially varying electric field Physical Review B: Condensed Matter and Materials Physics, 72 (19). pp. 193410-193413. ISSN 1098-0121

Datta, Ayan ; Pati, Swapan K. (2005) Li and Be clusters: structure, bonding and odd-even effects in half-filled systems Computing Letters, 1 (4). pp. 271-276. ISSN 1574-0404

Lakshmi, S. ; Datta, Ayan ; Pati, Swapan K. (2005) Long-range electron transfer across a π-conjugated chain: role of electron correlations PPhysical Review B: Condensed Matter and Materials Physics, 72 (4). 045131_1-045131_8. ISSN 1098-0121

Lakshmi, S. ; Pati, Swapan K. (2005) Negative differential resistance in a one-dimensional molecular wire with odd number of atoms Pramana - Journal of Physics, 65 (4). pp. 593-599. ISSN 0304-4289

Datta, Ayan ; Pati, Swapan K. (2005) New examples of metalloaromatic Al-clusters: (Al₄M₄)Fe(CO)₃ (M = Li, Na and K) and (Al₄M₄)2Ni: rationalization for possible synthesis Chemical Communications (40). pp. 5032-5034. ISSN 1359-7345

Datta, Ayan ; Pati, Swapan K. ; Davis, Daly ; Sreekumar, K. (2005) Odd-even oscillations in first hyperpolarizability of dipolar chromophores: role of conformations of spacers The Journal of Physical Chemistry A, 109 (18). pp. 4112-4117. ISSN 1089-5639

Datta, Ayan ; Pati, Swapan K. (2005) Rationalization of the π-σ (anti)aromaticity in all metal molecular clusters Journal of Chemical Theory and Computation, 1 (5). pp. 824-826. ISSN 1549-9618

Pati, Swapan K. ; Rao, C. N. R. (2005) Role of the spin magnitude of the magnetic ion in determining the frustration and low-temperature properties of kagome lattices The Journal of Chemical Physics, 123 (23). 234703_1-234703_7. ISSN 0021-9606

Datta, Ayan ; Pati, Swapan K. (2005) Stable transition metal complexes of an all-metal antiaromatic molecule (Al₄Li₄): role of complexations Journal of the American Chemical Society, 127 (10). pp. 3496-3500. ISSN 0002-7863

Mandal, Sukhendu ; Pati, Swapan K. ; Green, Mark A. ; Natarajan, Srinivasan (2005) The first one-dimensional iron phosphite-phosphate, [Fe^III(2,2'-bipyridine)(HPO₃)(H₂PO₄)]: synthesis, structure, and magnetic properties Chemistry of Materials, 17 (3). pp. 638-643. ISSN 0897-4756

Mandal, Sukhendu ; Green, Mark A. ; Natarajan, Srinivasan ; Pati, Swapan K. (2004) Magnetic studies on a new low-dimensional antiferromagnetic iron phosphate Journal of Physical Chemistry B, 108 (52). pp. 20351-20354. ISSN 1089-5647

Pati, Swapan K. (2004) Extremely large nonlinear absorption cross-sections in organic polymeric chains EPL: Europhysics Letters, 68 (3). pp. 426-432. ISSN 0295-5075

Chakrabarti, Sandip ; Pati, Swapan K. ; Green, Mark A. ; Natarajan, Srinivasan (2004) Hydrothermal synthesis, structure and magnetic properties of a one-dimensional iron arsenate,¹_∞[NH₃(CH₂)₂NH (CH₂)₂NH₃][Fe₂F₄(HAsO₄)₂] European Journal of Inorganic Chemistry, 2004 (19). pp. 3846-3851. ISSN 1434-1948

Thirumurugan, A. ; Pati, Swapan K. ; Green, Mark A. ; Natarajan, Srinivasan (2004) A gadolinium diphenate coordination polymer,_∞¹[Gd₂(H₂O)₂(C₁₄H₈O₄)₃], with one-dimensional structure Zeitschrift fur Anorganische und Allgemeine Chemie, 630 (4). pp. 579-584. ISSN 0044-2313

Souletie, Jean ; Drillon, Marc ; Rabu, Pierre ; Pati, Swapan K. (2004) Antiferromagnetic Heisenberg spin-1 chain: magnetic susceptibility of the Haldane chain described using scaling Physical Review B: Condensed Matter and Materials Physics, 70 (5). 054410_1-054410_6. ISSN 1098-0121

Datta, Ayan ; Pati, Swapan K. (2004) Charge-transfer induced large nonlinear optical properties of small Al Clusters: Al₄M₄ (M = Li, Na, and K) The Journal of Physical Chemistry A, 108 (44). pp. 9527-9530. ISSN 1089-5639

Parihari, Debabrata ; Pati, Swapan K. (2004) Effect of chiral interactions in frustrated magnetic chains Physical Review B: Condensed Matter and Materials Physics, 70 (18). pp. 180403-180406. ISSN 1098-0121

Lakshmi, S. ; Pati, Swapan K. (2004) Effect of electron-phonon coupling on the conductance of a one-dimensional molecular wire The Journal of Chemical Physics, 121 (23). pp. 11998-12004. ISSN 0021-9606

Datta, Ayan ; Pati, Swapan K. (2004) Effects of dipole orientations on nonlinear optical properties of oxo-bridged dinitroaniline systems The Journal of Physical Chemistry A, 108 (2). pp. 320-325. ISSN 1089-5639

Pati, Swapan K. (2003) Alternating spin-1/spin-½ sites in a diamond lattice: ground state and excitations Physical Review B: Condensed Matter and Materials Physics, 67 (18). pp. 184411-184415. ISSN 1098-0121

Datta, Ayan ; Pati, Swapan K. (2003) Dipole orientation effects on nonlinear optical properties of organic molecular aggregates The Journal of Chemical Physics, 118 (18). pp. 8420-8427. ISSN 0021-9606

Lakshmi, S. ; Pati, Swapan K. (2003) Electrostatic potential profile and nonlinear current in an interacting one-dimensional molecular wire Journal of Chemical Sciences, 115 (5-6). pp. 533-542. ISSN 0253-4134

Thirumurugan, A. ; Pati, Swapan K. ; Green, Mark A. ; Natarajan, Srinivasan (2003) Observation of tancoite-like chains in a one-dimensional metal-organic polymer Journal of Materials Chemistry, 13 . pp. 2937-2941. ISSN 0959-9428

Pati, Swapan K. (2003) Transport in molecular wire with long-range Coulomb interactions: a mean-field approach The Journal of Chemical Physics, 118 (14). pp. 6529-6535. ISSN 0021-9606

Endres, R. G. ; Cox, D. L. ; Singh, R. R. P. ; Pati, S. K. (2002) Mediation of long range charge transfer by Kondo bound states Physical Review Letters, 88 (16). pp. 166601-166604. ISSN 0031-9007

Avinash, V. ; Pati, Swapan K. (2001) Effects of competing interactions on low-energy characteristics of a spin-½ cubic cluster Journal of Physics: Condensed Matter, 13 (50). pp. 11697-11706. ISSN 0953-8984

Pati, Swapan K. ; Marks, Tobin J. ; Ratner, Mark A. (2001) Conformationally tuned large two-photon absorption cross sections in simple molecular chromophores Journal of the American Chemical Society, 123 (30). pp. 7287-7291. ISSN 0002-7863

Pati, Swapan K. ; Singh, Rajiv R. P. (2000) Correlated spin and orbital dimerizations in spin-orbital models Physical Review B: Condensed Matter and Materials Physics, 61 (9). pp. 5868-5871. ISSN 1098-0121

Soos, Z. G. ; Anusooya Pati, Y. ; Pati, S. K. (2000) Ring currents and charge stiffness in molecular and extended models of interacting fermions The Journal of Chemical Physics, 112 (7). pp. 3133-3140. ISSN 0021-9606

Pati, Swapan K. ; Ramasesha, S. ; Shuai, Z. ; Brédas, J. L. (1999) Dynamical nonlinear optical coefficients from the symmetrized density-matrix renormalization-group method Physical Review B: Condensed Matter and Materials Physics, 59 (23). pp. 14827-14830. ISSN 1098-0121

Pati, Swapan K. ; Singh, Rajiv R. P. (1999) Gapless singlet modes in the kagomé strips: a study through density-matrix-renormalization group and strong-coupling analysis Physical Review B: Condensed Matter and Materials Physics, 60 (11). pp. 7695-7698. ISSN 1098-0121

Pati, Swapan K. ; Singh, Rajiv R. P. ; Khomskii, Daniel I. (1998) Alternating spin and orbital dimerization and spin-gap formation in coupled spin-orbital systems Physical Review Letters, 81 (24). pp. 5406-5409. ISSN 0031-9007

Ramasesha, S. ; Pati, Swapan K. ; Krishnamurthy, H. R. ; Shuai, Z. ; Bredas, J. L. (1997) Low-lying electronic excitations and nonlinear optic properties of polymers via symmetrized density matrix renormalization group method Synthetic Metals, 85 (1-3). pp. 1019-1022. ISSN 0379-6779

Pati, Swapan Kumar ; Chitra, R. ; Sen, Diptiman ; Ramasesha, S. ; Krishnamurthy, H. R. (1997) A comparative study of the phase diagrams of spin-½ and spin-1 antiferromagnetic chains with dimerization and frustration Journal of Physics: Condensed Matter, 9 (1). pp. 219-230. ISSN 0953-8984

Pati, Swapan K. ; Ramasesha, S. ; Sen, Diptiman (1997) Low-lying excited states and low-temperature properties of an alternating spin-1-spin-½ chain: a density-matrix renormalization-group study Physical Review B: Condensed Matter and Materials Physics, 55 (14). pp. 8894-8904. ISSN 1098-0121

Ramasesha, S. ; Pati, Swapan K. ; Krishnamurthy, H. R. ; Shuai, Z. ; Bredas, J. L. (1996) Symmetrized density-matrix renormalization-group method for excited states of hubbard models Physical Review B, 54 (11). pp. 7598-7601. ISSN 0163-1829

Pati, S. ; Chitra, R. ; Sen, D. ; Krishnamurthy, H. R. ; Ramasesha, S. (1996) Phase diagram of the spin-one heisenberg system with dimerization and frustration Europhysics Letters, 33 (9). pp. 707-712. ISSN 0295-5075

Chitra, R. ; Pati, Swapan ; Krishnamurthy, H. R. ; Sen, Diptiman ; Ramasesha, S. (1995) Density-matrix renormalization-group studies of the spin-1/2 heisenberg system with dimerization and frustration Physical Review B, 52 (9). pp. 6581-6587. ISSN 0163-1829

Pati, Swapan K. ; Ramasesha, S. ; Sen, Diptiman (1977) A density matrix renormalization group study of low-energy excitations and low-temperature properties of alternating spin systems Journal of Physics: Condensed Matter, 9 (41). pp. 8707-8726. ISSN 0953-8984