Molecular Electronics: Effect of external electric field (2008)
Lakshmi, S., Dutta, Sudipta, Pati, Swapan K.
The effect of electric field, applied on systems in the nanoscale regime has attracted a lot of research in recent times. We highlight some of the recent results in the field of single molecule...
Comparative study of the electron conduction in azulene and naphthalene (2008)
Dutta, Sudipta, Lakshmi, S., Pati, Swapan K.
We have studied the feasibility of electron conduction in azulene molecule and compared with that in its isomer naphthalene. We have used non-equilibrium Green's function formalism to measure the...
Voggu, Rakesh, Paul, Shrinwantu, Pati, Swapan K., Rao, C. N. R.
Single-walled carbon nanotubes (SWNTs) have been coated with gold and platinum nanoparticles either by microwave treatment or by the click reaction and the Raman spectra of these SWNT-metal...
Mandal, Sukhendu, Banerjee, Debamalya, Bhat, SV, Pati, Swapan K, Natarajan, Srinivasan
A new open-framework iron phosphite, $[C_4N_2H_{12}][Fe_4(H_2O)_3(HPO_3)_7]·(H_2O)_x x = 0.6 (1)$ , has been prepared by the hydrothermal reaction between $FeCl_3·6H_2O, H_3PO_3$, and piperazine....
Effect of Electric Field on One-Dimensional Insulators: A DMRG study (2008)
Dutta, Sudipta, Lakshmi, S., Pati, Swapan K
We perform density matrix renormalization group (DMRG) calculations extensively on one dimensional Mott and Peierls chains with explicit inclusion of the static bias to study the insulator-metal...
Dutta, Sudipta, Pati, Swapan K.
We perform density matrix renormalization group (DMRG) calculations extensively on one-dimensional chains with on site (U) as well as nearest neighbour (V) Coulomb repulsions. The calculations are...
Mandal, Sukhendu, Banerjee, Debamalya, Bhat, SV, Pati, Swapan K, Natarajan, Srinivasan
A new open-framework iron phosphite, $[C_4N_2H_{12}][Fe_4(H_2O)_3(HPO_3)_7]·(H_2O)_x x = 0.6 (1)$ , has been prepared by the hydrothermal reaction between $FeCl_3·6H_2O, H_3PO_3$, and piperazine....
Dutta, Sudipta, Pati, Swapan K.
We perform density functional calculations on one-dimensional zigzag edge graphene nano-ribbons (ZGNRs) of different widths, with and without edge doping including semi-local exchange-correlations....
Theory of high bias coulomb blockade in ultrashort molecules (2007)
Muralidharan, Bhaskaran, Ghosh, Avik W., Pati, Swapan K., Datta, Supriyo
We point out that single electron charging effects such as coulomb blockade (CB) and high-bias staircases play a crucial role in transport through single ultrashort molecules. A treatment of CB...
Mallajosyula, Sairam S., Pati, Swapan K
Protonation of DNA basepairs is a reversible phenomenon which can be controlled by tuning the pH of the system. Under mild acidic conditions, the hydrogen bonding pattern of the DNA basepairs...
Dutta, Sudipta, Lakshmi, S., Pati, Swapan K.
We have studied zigzag and armchair graphene nano ribbons (GNRs), described by the Hubbard Hamiltonian using quantum many body configuration interaction methods. Due to finite termination, we find...
Synthesis, structure and magnetic properties of an inorganic–organic hybrid compound (2007)
Mandal, Sukhendu, Green, Mark A, Pati, Swapan K, Natarajan, Srinivasan
Hydrothermal reaction of a mixture of $MnC_2O_4, H_3PO_3$, piperazine and water at 423 K for 72h resulted in a new inorganic–organic hybrid phase,...
Synthesis, structure and magnetic properties of an inorganic–organic hybrid compound (2007)
Mandal, Sukhendu, Green, Mark A, Pati, Swapan K, Natarajan, Srinivasan
Hydrothermal reaction of a mixture of $MnC_2O_4, H_3PO_3$, piperazine and water at 423 K for 72h resulted in a new inorganic–organic hybrid phase,...
Theory of high bias Coulomb Blockade in ultrashort molecules (2006)
Muralidharan, Bhaskaran, Ghosh, Avik W, Pati, Swapan K, Datta, Supriyo
We point out that single electron charging effects such as Coulomb Blockade (CB) and high-bias staircases play a crucial role in transport through single ultrashort molecules. A treatment of Coulomb...
Sarkar, Sumana, Datta, Ayan, Mondal, Amrita, Chopra, Deepak, Ribas, Joan, Rajak, Kajal Krishna, ...
Synthesis, structural characteristics, magnetic studies and DFT calculations in Ni(II) dinuclear complexes containing two bridging $N_{3}^{-}$ and an O-H...O linkage reveal the existence of...
Sarkar, Sumana, Datta, Ayan, Mondal, Amrita, Chopra, Deepak, Ribas, Joan, Rajak, Kajal Krishna, ...
Synthesis, structural characteristics, magnetic studies and DFT calculations in Ni(II) dinuclear complexes containing two bridging $N_{3}^{-}$ and an O-H...O linkage reveal the existence of...
We have studied the transport properties of a molecular device composed of donor and acceptor moieties between two electrodes on either side. The device is considered to be one-dimensional with...
Ab-initio calculations reveal that all-metal antiaromatic molecules like Al4M4 (M=Li, Na and K) can be stabilized in half-sandwich complex: (Al4M4)Fe(CO)3 and full-sandwich complexes of the type:...
Rationalization of pi(sigma) anti(aromaticity) in all metal molecular clusters (2005)
A sigma-pi separation analysis of the energies in Al4Li4 reveals that the system is more pi-antiaromatic than the sigma-aromaticity in it. This is true also for C4H4 and Ga4Li4. Unlike C4H4 that has...
Proton-Pump Mechanism in Retinal Schiff Base: On the molecular structure of the M-state (2005)
Theoretical characterizations of the various intermediates in the proton pump cycle of the retinal Schiff base in the Halobacterium salinarium have been performed. Contrary to the general belief over...
Long range electron transfer across $\pi$-conjugated systems: role of electron correlations (2005)
Lakshmi, S., Datta, Ayan, Pati, Swapan K.
We consider a prototype polyene chain: donor-$\pi$(bridge)-acceptor. The distance between the donor and the acceptor is varied by increasing the number of bridged atoms and rate of electron transfer,...
Mandal, Sukhendu, Pati, Swapan K, Green, Mark A, Natarajan, Srinivasan
A hydrothermal reaction of a mixture containing iron(II) oxalatedihydrate, phosphor-us acid, piperazine, and water at 150 degrees C for72 h gave light-yellow cubes of a new hybrid iron...
Mandal, Sukhendu, Pati, Swapan K, Green, Mark A, Natarajan, Srinivasan
A hydrothermal reaction of a mixture containing iron powder, phosphorus acid, 2,2'-bipyridine, and water at 125 C for 7 days gave colorless rods of a new hybrid iron phosphite-phosphate,...
Mandal, Sukhendu, Pati, Swapan K, Green, Mark A, Natarajan, Srinivasan
A hydrothermal reaction of a mixture containing iron powder, phosphorus acid, 2,2'-bipyridine, and water at 125 C for 7 days gave colorless rods of a new hybrid iron phosphite-phosphate,...
Mandal, Sukhendu, Pati, Swapan K, Green, Mark A, Natarajan, Srinivasan
A hydrothermal reaction of a mixture containing iron(II) oxalatedihydrate, phosphor-us acid, piperazine, and water at 150 degrees C for72 h gave light-yellow cubes of a new hybrid iron...
We propose new methodologies for stabilizing all-metal antiaromatic clusters like: Al$_{4}$Li$_{4}$. We demonstrate that these all-metal species can be stabilized by complexation with 3d-transition...
Charge-transfer induced large nonlinear optical properties of small Al Clusters: Al4M4 (2004)
We investigate the linear and nonlinear electric polarizabilities of small Al4M4 (M=Li, Na and K) clusters. Quantum chemical calculations reveal that these compounds exhibit an exceptionally high...
Exact and Approximate Theoretical Techniques for Quantum Magnetism in Low Dimensions (2001)
Pati, Swapan K., Ramasesha, S., Sen, Diptiman
Quantum magnetism in low dimensions has been one of the central areas of theoretical research for many decades now. One of the key reasons for the long standing interest in this field has been the...
Gapless Singlet modes in the Kagome strips: A study through DMRG and strong coupling analysis (1999)
Pati, Swapan K., Singh, Rajiv R. P.
Recently Azaria et al have studied strips of the Kagome-lattice in the weak-coupling limit, where they consist of two spin-half chains on the outside weakly coupled to an array of half-integer spins...
Ring Currents in Condensed Ring Systems (1998)
Anusooya, Y, Chakrabarti, Aparna, Pati, Swapan K, Ramasesha, S
We have studied magnetism and aromaticity of polycyclic ring systems by analyzing ring currents for different circulations in these molecules. The technique employed for calculating ring currents...
Alternating Spin and Orbital Dimerization in Strong-coupling Two-band Models (1998)
Pati, Swapan K., Singh, Rajiv R. P., Khomskii, Daniel I.
We study a one-dimensional Hamiltonian consisting of coupled SU(2) spin and orbital degrees of freedom. Using the density matrix renormalization group, we calculate the phase-diagram and the ground...
Magnetization Properties of Some Quantum Spin Ladders (1998)
Tandon, Kunj, Lal, Siddhartha, Pati, Swapan K., Ramasesha, S., Sen, Diptiman
The experimental realization of various spin ladder systems has prompted their detailed theoretical investigations. Here we study the evolution of ground state magnetization with an external magnetic...
Ring Currents in Condensed Ring Systems (1998)
Anusooya, Y, Chakrabarti, Aparna, Pati, Swapan K, Ramasesha, S
We have studied magnetism and aromaticity of polycyclic ring systems by analyzing ring currents for different circulations in these molecules. The technique employed for calculating ring currents...
Anusooya, Y, Pati, Swapan K, Ramasesha, S
We report the symmetrized density matrix renormalization group (DMRG) study of neutral and doped oligomers of poly- para-phenylene (PPP) system within an extended Hubbard model. Model parameters are...
Pati, Swapan K., Ramasesha, S., Sen, Diptiman
We use the density matrix renormalization group (DMRG) method to study the ground and low-lying excited states of three kinds of uniform and dimerized alternating spin chains. The DMRG procedure is...
Anusooya, Y, Pati, Swapan K, Ramasesha, S
We report the symmetrized density matrix renormalization group (DMRG) study of neutral and doped oligomers of poly- para-phenylene (PPP) system within an extended Hubbard model. Model parameters are...
Anusooya, Y., Pati, Swapan K., Ramasesha, S.
We report the symmetrized density matrix renormalization group (DMRG) study of neutral and doped oligomers of PPP system within an extended Hubbard model. Model parameters are determined by comparing...
Pati, Swapan K., Ramasesha, S., Sen, Diptiman
We report spin wave and DMRG studies of the ground and low-lying excited states of uniform and dimerized alternating spin chains. The DMRG procedure is also employed to obtain low-temperature...
Ramasesha, S., Pati, Swapan K., Krishnamurthy, H. R., Shuai, Z., Bredas, J. L.
A symmetrized Density Matrix Renormalization Group procedure together with the correction vector approach is shown to be highly accurate for obtaining dynamic linear and third order polarizabilities...
Symmetrized density-matrix renormalization-group method for excited states of Hubbard models (1996)
Ramasesha, S, Pati, Swapan K, Krishnamurthy, HR, Shuai, Z, Bredas, JL
We extend the density-matrix renormalization-group DMRG method to exploit parity, $C_2$ (rotation by \pi), and electron-hole symmetries of model Hamiltonians. We demonstrate the power of this method...
Anusooya, Y., Pati, Swapan K, Ramasesha, S.
The phase diagram of halogen-bridged mixed-valent metal complexes ($MX$) has been studied using a two-band extended Peierls-Hubbard model employing the recently developed Density Matrix...
Pati, Swapan K., Ramasesha, S., Shuai, Z., Bredas, J. L.
We extend the symmetrized density matrix renormalization group (SDMRG) method to compute the dynamic nonlinear optic coefficients for long chains. By computing correction vectors in the appropriate...
Symmetrized DMRG Method for Excited States of Hubbard Models (1996)
Ramasesha, S., Pati, Swapan K., Krishnamurthy, H. R., Shuai, Z., Bredas, J. L.
We extend the density matrix renormalization group method to exploit Parity, $C_2$ (rotation by $\pi$) and electron-hole symmtries of model Hamiltonians. We demonstrate the power of this method by...
Symmetrized density-matrix renormalization-group method for excited states of Hubbard models (1996)
Ramasesha, S, Pati, Swapan K, Krishnamurthy, HR, Shuai, Z, Bredas, JL
We extend the density-matrix renormalization-group DMRG method to exploit parity, $C_2$ (rotation by \pi), and electron-hole symmetries of model Hamiltonians. We demonstrate the power of this method...
DMRG Studies of the Spin-Half Heisenberg System with Dimerization and Frustration (1994)
Chitra, R., Pati, Swapan K., Krishnamurthy, H. R., Sen, D., Ramasesha, S.
Using the density matrix renormalization group technique, we study the ground state phase diagram and other low-energy properties of an isotropic antiferromagnetic spin-half chain with both...