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Government of India | Department of Atomic Energy
Raja Ramanna Centre for Advanced Technology
Theoretical and Computational Physics Section  

Publications

Journals

[2023]  

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2023

  1. Sarkar, S., Bhattacharya, J., Sadhukhan, P., Curcio, D., Dutt, R., Singh, V. K., Bianchi, M.,
    Pariari, A., Roy, S., Mandal, P., Das, T., Hofmann, P., Chakrabarti, A. and Barman, S. R.
    Charge density wave induced nodal lines in LaTe3
    Nature Communications, accepted (2023).

  2. Bhattacharya, J., Dutt, R. and Chakrabarti, A.
    Ab-initio predictions of mechanical, electronic, magnetic and transport properties of bulk and heterostructure of a novel Fe-Cr based full Heusler chalcogenide
    J. Phys. & Chem. of Solids (accepted) (2023)

  3. Dutt, Rajeev and Chakrabarti, A.
    Effect of substitution of 3d, 4d and 5d elements on structural, electronic, magnetic properties and XMCD spectra of Co-based full Heusler alloys: A DFT study
    AIP Advances, 13, 025152 (2023).

  4. Dutt, Rajeev and Chakrabarti, A.
    First-principles study to probe the effect of substitution at X and Z sites on the electronic, magnetic and transport properties of Co2X(V, Nb, Ta)Z(Al, Ga, In, Si, Ge, Sn) Heusler alloys
    Solid State Communications, 359, 115022 (2023).

  5. Bhattacharya, J. and Chakrabarti, A.,
    Electronic and transport properties of Heusler alloy based magnetic tunneling junctions: A first principles study
    Comutational Materials Science, 216, 111582 (2023).

  6. M. K. Singh and Arup Banerjee
    Role of Different Solvents and Tailor-Made Additives in Asymmetry in Growth Rates along the Opposite Ends of the Polar Axis: The Riddle of α-Resorcinol
    Cryst. Growth Des. 23, 180, (2023)

  7. Structure and dynamics of 38-atom Ag-Pt nanoalloys using ANN-based interatomic potential
    Abhishek Ojha, Megha, Satya S. Bulusu, Arup Banerjee
    Computational and Theoretical Chemistry 1220, 113985, (2023)

  8. S. Dastider, A. Panigrahi, Arup Banerjee, Krishna Kanta Haldar, Alessandro Fortunelli, K. Mondal
    Does Water Play a Crucial Role in the Growth of ZnO Nanoclusters in ZnO/Cu Catalyst?
    J. Phys. Chem. C, 127, 19 (2023)


2022

  1. K. Mondal, Megha, Arup Banerjee, Alessandro Fortunelli, Michael Walter, and Michael Moseler
    Ab Initio Modeling of the ZnO-Cu(111) Interface
    Journal Phys. Chem. C, 126, 1, 764 (2022)

  2. K. Mondal, Megha, Arup Banerjee, Alessandro Fortunelli
    Adsorption and Activation of CO2 on an Au19Pt sub-nanometer Cluster in Aqueous Environment
    Computational and Theoretical Chemistry, 126, 1, 764 (2022)

  3. Aparna Gangwar, Satya Bulusu, Arup Banerjee
    Feed-Forward Neural Networks for Fitting of Kinetic Energy and its Functional Derivative
    Chem. Phys. Lett., 801, 139718, (2022)

  4. Megha, K. Mondal, T. K. Ghanty, Arup Banerjee
    Gold–Hydrogen Analogy in Small–Sized Hydrogen–Doped Gold Clusters Revisited
    Chem. Phys. Chem. 23, e202200261, (2022)

  5. C. M. Sterling, C. Kamal, A. G. Fernández, G. J. Man, S. Svanström, P. K. Nayak, S. M. Butorin, H. Rensmo, U. B. Cappel, M. Odelius
    Electronic Structure and Chemical Bonding in Methylammonium Lead Triiodide and Its Precursor Methylammonium Iodide
    Journal Physical Chemistry C, 22, 20143 (2022)

  6. G. J. Man, C. Kamal, A. Kalinko, D. Phuyal, J. Acharya, S. Mukherjee, P. K. Nayak, H. Rensmo, M. Odelius, S. M. Butorin
    A-site Cation Influence on the Conduction Band of Lead Bromide Perovskites
    Nature Communications, 13,3839 (2022)

  7. Experimental and theoretical core level and valence band analysis of clean perovskite single crystal surface
    A. G. Fernández, S. Svanström, C. M. Sterling, A. Gangan, A. Erbing, C. Kamal, T. Sloboda, B. Kammlander, G. Man, H. Rensmo, M. Odelius, U. B Cappel
    Small, 18, 2106450 (2022)

  8. Baral, M., Srihari, V., Bhakar, A., Chattopadhyay, M. K., Tiwari, P., Chakrabarti, A. and Ganguli, T.
    Revealing superstructure ordering in Co1+xMnSb Heusler alloys and its effect on structural, magnetic, and electronic properties
    Phys. Rev. B 105, 184106 (2022).

  9. Baral, M., Ganguli, T. and Chakrabarti, A.
    Investigation of structural, magnetic and electronic properties of CoMnSb superstructure: A DFT study
    Computational Materials Science, 210, 111441 (2022) .

  10. Dutt, R., Bhattacharya, J. and Chakrabarti, A.
    Investigation of Mechanical, Lattice dynamical, Electronic and Thermoelectric Properties of Half Heusler Chalcogenides: A DFT study
    Journal of Physics and Chemistry of Solids, 167, 110704 (2022).

  11. Panda, M. R., Sau, S., Gangwar, R., Pandey, D., Muthuraj, D., Chen, W., Chakrabarti, A., Banerjee, A., Sagdeo, A., Bao, Q., Majumder, M. and Mitra S.
    An Excellent and Fast Anodes for Lithium-Ion Batteries Based on the 1T?-MoTe2 Phase Material
    ACS Applied Energy Materials, 5(8), 9625 (2022).


2021

  1. P. Mudi, S. K. Khamari, J. Bhattacharya, A. Chakrabarti, T. K. Sharma
    Signature of linear-in-k Dresselhaus splitting in the spin relaxation of X-valley electrons in indirect band gap AlGaAs
    Physical Review B 104, 115202 (2021).

  2. C. Kamal, D. Hauschild, L. Seitz, R. Steininger, W. Yang, C. Heske, L. Weinhardt, M. Odelius
    Coupling Methylammonium and Formamidinium Cations with Halide Anions: Hybrid Orbitals, Hydrogen Bonding, and the Role of Dynamics
    Journal Physical Chemistry C, 125, 25917 (2021)

  3. H. Wu, A. Erbing, M. Johansson, J. Wang, C. Kamal, M. Odelius, E. M. J. Johansson
    Mixed-Halide Double Perovskite Cs2AgBiX6 (X=Br, I) with Tunable Optical Properties via Anion Exchange
    ChemSusChem., 14, 4507 (2021)

  4. J. Bhattacharya, D. Pandey, S. R. Barman, and Aparna Chakrabarti
    Surface Termination and Thickness Dependent Magnetic Coupling of Cr Adlayers on Ni2MnGa(001) Surfaces: An ab-initio Study
    Journal of Magnetism and Magnetic Materials, accepted (2021).

  5. D. Pandey, R. Gangwar, J. Bhattacharya, and Aparna Chakrabarti
    Study of Adsorption of H2, CO and NO Gas Molecules on Molybdenum Sulfide and Tungsten Sulfide Monolayers from First-Principles Calculations
    Surface Science, 714, 121910 (2021).

  6. Susmita Jana, Suman Chowdhury, Debnarayan Jana, Aparna Chakrabarti, and Arup Banerjee
    Emergence of magnetic anisotropy by surface adsorption of transition metal dimers on g-graphyne framework
    Journal of Physics Condensed Matter, accepted (2021).

  7. Rashmi Gangwar, Dhanshree Pandey, Srinivasu Kancharlapalli, Diganta Raychaudhuri, Aparna Chakrabarti, Arup Banerjee, and Tapan K. Ghanty
    Ab Initio study of adsorption of fission gas atoms Xe and Kr on MoS2 monolayer functionalized with 3d transition metals
    Journal of Physical Chemistry C, 125(2), 1493 (2021).

  8. C Kamal, Nader Stenberg, Lars Erik Walle, Davide Ragazzon, Anne Borg, Per Uvdal, Natalia V Skorodumova, Michael Odelius, Anders Sandell
    Core-Level Binding Energy Reveals Hydrogen Bonding Configurations of Water Adsorbed on TiO 2 (110) Surface
    Physics Review Letters 126, 016102 (2021)

  9. C. M. Sterling, C. Kamal, G. J. Man, P. K. Nayak, K. A. Simonov, S. Svanström, A. García-Fernández, T. Huthwelker, U. B. Cappel, S. M. Butorin, H. Rensmo, M. Odelius
    Sensitivity of Nitrogen K-Edge X-ray Absorption to Halide Substitution and Thermal Fluctuations in Methylammonium Lead-Halide Perovskites
    Journal of Physical Chemistry C 125, 8360 (2021)

  10. G. J. Man, C. M. Sterling, C. Kamal, K. A. Simonov, S. Svanström, J. Acharya, F. O. L. Johansson, E. Giangrisostomi, R. Ovsyannikov, T. Huthwelker, S. M. Butorin, P. K. Nayak, M. Odelius, H. Rensmo
    Electronic coupling between the unoccupied states of the organic and inorganic sublattices of methylammonium lead iodide: A hybrid organic-inorganic perovskite single crystal
    Physical Review B 104, L041302 (2021)

  11. H. Wu, A. Erbing, M. B. Johansson, J. Wang, C. Kamal, M. Odelius, E. M. J. Johansson
    Mixed-Halide Double Perovskite Cs2AgBiX6 (X=Br, I) with Tunable Optical Properties via Anion Exchange
    ChemSusChem 14, 1 (2021)

  12. K. Megha, Arup Banerjee, and T. K. Ghnaty
    Role of metcar on the adsorption and activation of carbon dioxide: a DFT study
    Physical Chemistry Chemical Physics 23, 5559 (2021)

  13. K. Megha, K. Mondal, T. K. Ghanty, and Arup Banerjee
    Adsorption and Activation of CO2 on Small-Sized Cu−Zr Bimetallic Clusters
    Journal of Physical Chemistry A 125, 2558 (2021)

  14. Adsorption and Activation of CO2 Molecule on Subnanometer-sized Anionic Vanadium Carbide Clusters VnC4 (n=1-6): A Theoretical Study
    K. Megha, Arup Banerjee, and T. K. Ghnaty
    Molecular Catalysis, To be published (2021)

  15. M. K. Singh
    Controlling the aqueous growth of urea crystals with different growth inhibitors: a molecular-scale study
    RSC Adv., 11, 12938 (2021)

2020

  1. Pandey, D., Chakrabarti, A.
    Two-dimensional monolayers of arsenides and silicides of Mo and W: A first principles study
    AIP Conference Proceedings, 2265, 030702 (2020).

  2. Dutt, R., Chakrabarti, A.
    Ab-initio study of thermoelectric properties of Co2XGa (X = Mn, Mo, Pt)
    AIP Conference Proceedings, 2265, 030449 (2020).

  3. Dutt, R., Pandey, D., Chakrabarti, A.
    Probing the martensite transition and thermoelectric properties of CoxTaZ (Z = Si, Ge, Sn and x = 1, 2): a study based on density functional theory
    Journal of Physics Condensed Matter, 33(4), 045402 (2020).

  4. Manas Ranjan Panda, Rashmi Gangwar, Divyamahalakshmi Muthuraj, Supriya Sau, Dhanshree Pandey, Arup Banerjee, Aparna Chakrabarti, Archna Sagdeo, Matthew Weyland, Mainak Majumder, Qiaoliang Bao, Sagar Mitra
    High Performance Lithium-Ion Batteries Using Layered 2H-MoTe2 as Anode
    Small, 16(38), 2002669 (2020).

  5. Kamal, C., Pandey, D., Chakrabarti, A.
    Isoelectronically substituted group-III based monolayers: An ab initio study
    Physical Review B, 102(8), 085424 (2020).

  6. D. Pandey, A. Kumar, A. Chakrabarti, and Ravindra Pandey,
    Stacking-dependent electronic properties of aluminene based multilayer van der Waals heterostructures
    Computational Materials Science, 185, 109952 (2020).

  7. D. Pandey, C Kamal, R. Dutt, and A. Chakrabarti,
    Improved Gas Adsorption on Functionalized Aluminene Surface: A First-Principles Study
    Applied Surface Science, 531, 147364 (2020)

  8. Sadhukhan, P., Pandey, D., Singh, V. K., Sarkar, S., Rai, A., Bhattacharya, K., Chakrabarti, A., Roy Barman, S.
    Electronic structure and morphology of thin surface alloy layers formed by deposition of Sn on Au(111)
    Appl. Surf. Sci., 506, 144606 (2020).

  9. Ravindra Jangir, Velaga Srihari, Ashok Bhakar, C. Kamal, A. K. Yadav, P. R. Sagdeo, Dharmendra Kumar, Shilpa Tripathi, S. N. Jha, Tapas Ganguli
    Structural and optical properties of transparent, tunable bandgap semiconductor: α-(AlxCr1−x)2O3
    Journal of Applied Physics 128, 135703 (2020)

  10. H. Zhu, A. Erbing, H. Wu, G. J. Man, S. Mukherjee, C. Kamal, M. B. Johansson, H. Rensmo, M. Odelius, E. M. J. Johansson
    Tuning the Bandgap in Silver Bismuth Iodide Materials by Partly Substituting Bismuth with Antimony for Improved Solar Cell Performance
    ACS Appl. Energy Mater. , 3 (2020)

  11. Megha, Krishnakanta Mondal, Arup Banerjee, and Tapan K. Ghanty
    Adsorption and Activation of CO2 on Zrn (n=2-7) Clusters
    Phys. Chem. Chem. Phys. 20, 16877 (2020)

  12. Effect of correlation on the properties of 2D spin-polarized dipolar Fermi gas
    Rashmi Gangwar, Arup Banerjee, and Amit Das
    J. Phys. B: At. Mol. Opt. Phys. 53, 035301 (2020)

2019

  1. Sadhukhan, P., Barman, S., Roy, T., Singh, V. K., Sarkar, S., Chakrabarti, A., Roy Barman, S.
    Electronic structure of Au-Sn compounds grown on Au(111),
    Phys. Rev. B 100, 235404 (2019).

  2. Chakrabarti, A., Bhattacharya, J., Dutt, R., Pandey, D.,
    Unusual magnetic and electronic properties of Al-substituted Ga2 MnNi: An ab initio study,
    J. Magn. and Magn. Mater., 490, 165521 (2019).

  3. Pandey, D., Chakrabarti, A.,
    Prediction of Two-Dimensional Monochalcogenides: MoS and WS,
    Physics Lett. A, 383, 2914 (2019).

  4. Pandey, D., Kamal, C., Chakrabarti, A.,
    Intercalation of transition metals in aluminene bi-layers: An ab initio study,
    J. Chem. Phys., 150,194702 (2019).

  5. Roy Barman, S., Chakrabarti, A.,
    Enhancement of the density of states at the Fermi level due to oxygen atoms in noble metals,
    Solid State Comm., 296, 37 (2019).

  6. Baral, M., Chakrabarti, A.,
    Half-metallicity versus symmetry in half-Heusler alloys based on Pt, Ni, and Co: An ab initio study,
    Phys. Rev. B, 99, 205136 (2019).

  7. Baral, M., Chattopadhyay, M.K., Jangir, R., Chakrabarti, A., Ganguli, T.,
    Presence of atomic disorder and its effect on the magnetic and electronic properties of NiCrGa half Heusler alloy,
    J. Magn. and Magn. Mater., 475, 675 (2019).

  8. Sadhukhan, P., D'Souza, S.W., Singh, V.K., Dhaka, R. S., Gloskovoskii, A., Dhar, S. K., Raychaudhuri, P., Chainani, A., Chakrabarti, A., Roy Barman, S.,
    Role of antisite disorder, electron-electron correlations, and a surface valence transition in the electronic structure of CeMnNi4,
    Phys. Rev. B, 99, 035102 (2019).

  9. Remarkable Structural Effect on the Gold-Hydrogen Analogy in Hydrogen-Doped Gold Cluster
    Megha, C. Kamal, K. Mondal, T. K. Ghanty, A. Banerjee
    Journal of Physical Chemistry A, 123, 1973 (2019)

  10. C. Banerjee and M. P. Singh,
    Transient and pretransient stages in a field induced phase transition of the vacuum state
    Phys. Rev. D 100, 056016 (2019)

  11. S. Raj Mohan, M. P. Singh, M. P. Joshi
    A model for charge transport in semicrystalline polymer thin films
    J. Polym. Sci., Part B: Polym. Phys. 57, 137 (2019).

  12. S. Raj Mohan, M. P. Singh, M. P. Joshi
    Monte Carlo simulation of charge transport in disordered organic systems using buffer lattice at the boundary
    Pramana 93, Issue 1 Article No. 8 (2019).

2018

  1. Pandey, D., Kamal, C., Chakrabarti, A.
    First-Principles Study of Adsorption of 3d and 4d Transition Metal Atoms on Aluminene
    Computational Condensed Matter, 16, e00319 (2018)


  2. Tiwari, N., Kumar, S., Kamal, C., Chakrabarti, A., Prajapat, C. L., Mishra, P. K., Mondal, P., Jha, S. N., Bhattacharyya, D.
    Structural investigations of (Ni,Cu) co-doped ZnO nanocrystals by X-ray absorption spectroscopy
    Chemistry Select, 3, 5644 (2018)


  3. Pandey, D., Kamal, C., Chakrabarti, A.
    Transition metal intercalated bilayer silicene
    AIP Conf. Proc, 1942, 050096 (2018)


  4. Singh, M.K., Banerjee, A.
    A. Role of tailor-made additives in controlling vapour growth asymmetry along the
    polar axis of α-resorcinol crystals: a molecular-scale study
    CrystEngComm, 20, 3673 (2018)


  5. Das, A.K., Banerjee, A.
    Assessment of local density approximation based exchange-correlation functional for a two-dimensional spin polarized dipolar Fermi gas
    Eur. J. Phys. D. 72, 111 (2018)


  6. Roy, T., Banerjee, A., Dutt, R., Nayak, J., Maniraj, M., Barman, S.R., Chakrabarti, A.
    Ab-initio study of X-Ray Absorption and X-Ray Magnetic Circular Dichroism Spectra of Mn2PtGa and Co2PtGa alloys
    J. Magnetism and Magnetic Materials, 466, 143 (2018)


  7. Banerjee, C., Singh, M.P.
    Electron–positron pair creation by counter-propagating laser pulses: Role of carrier envelope phase
    European Physical Journal D 72, 4 (2018)


2017

  1. Roy, T., Chakrabarti, A.
    Ab initio study of effect of Co substitution on the magnetic properties of Ni and Pt-based Heusler alloys
    Phys. Lett., A, 381, 1449 (2017)


  2. Singh, S. D., Poswal, A. K., Kamal, C., Rajput, P., Chakrabarti, A., Jha, S. N., Ganguli, T.
    Bond length variation in Zn substituted NiO studied from extended X-ray absorption fine structure
    Solid State Comm., 259, 40 (2017)


  3. Baral, M., Roy, T., Mondal, B., Chakrabarti, A., Ganguli, T.
    Study of structural, magnetic and electronic properties of Ni-Fe-Ga based ferromagnetic shape memory alloys
    AIP Conf. Proceedings, 1832, 090039 (2017)


  4. Tiwari, N., Lohar, A., Kamal, C., Chakrabarti, A., Prajapat, C. L., Mishra, P. K., Mondal, P., Karnar, B., Misra, N. L., Jha, S. N., Bhattacharyya, D.
    Structural and magnetic studies on (Fe, Cu) co-doped ZnO nanocrystals
    J. of Phys. and Chem. of Solids, 104, 198 (2017)


  5. Mondal, D., Srihari, V., Kamal, C., Poswal, H., Garg, A. B., Thamizhavel, A., Banik, S. Chakrabarti, A., Ganguli, T., Sharma, S. M.
    High-pressure studies on the properties of FeGa3: Role of on-site Coulomb correlation
    Phys. Rev. B, 95, 134105 (2017)


  6. Roy, T., Chakrabarti, A.
    Ab initio studies on electronic and magnetic properties of X2PtGa (X=Cr, Mn, Fe, Co) Heusler alloys
    J. Magn. and Magn. Mater., 423, 395 (2017)


  7. Roy, T., Chakrabarti, A.
    Magnetic interactions and electronic structure of Pt2Mn1-xYxGa (Y = Cr and Fe) system: An ab-initio calculation
    Pramana, 86, 6 (2017)


  8. Raj Mohan, S., Singh, M. P., Joshi, M.P., Kukreja, L.M.
    Influence of film morphology on transient photocurrent pulse shape in organic thin films: A Monte Carlo study
    Journal of Self Assembly and Molecular Electronics 1, 1 (2017)


  9. Banerjee, C., Singh, M.P.
    Effect of polarization on the structure of electromagnetic field and spatiotemporal distribution of e- e+ pairs by colliding laser pulses
    Journal of Experimental and Theoretical Physics 125, 12,(2017)


2016

  1. Kamal, C., Chakrabarti, A., Ezawa, M.
    Direct Band Gaps in Group IV-VI Monolayer Materials: Binary Counterparts of Phosphorene
    Physical Review B, 93, 125428 (2016)


  2. Mondal, D., Banik, S., Kamal, C., Nand, M., Jha, S.N., Phase, D.M., Sinha, A.K., Chakrabarti, A., Banerjee, A., Ganguli, T.
    Electronic structure of FeAl alloy studied by resonant photoemission spectroscopy and Ab initio calculations
    J. of Alloys and Comp., 688, 187 (2016)


  3. Mondal, D., Kamal, C., Banik, S., Bhakar, A., Kak, A., Das, G., Reddy, V.R.,
    Chakrabarti, A., Ganguli, T.
    Structural and electronic properties of Fe(AlxGa1-x)3 system
    J. Appl. Phys., 120, 165102 (2016)


  4. Roy, T., Pandey, D., Chakrabarti, A.
    Probing the possibility of coexistence of martensite transition and half-metallicity in Ni and Co-based full-Heusler alloys: An ab initio calculation
    Physical Review B, 93, 184102 (2016)


  5. Roy, T., Chakrabarti, A.
    Possibility of martensite transition in Pt-Y-Ga (Y=Cr, Mn, and Fe) system: An ab-initio calculation of the bulk mechanical, electronic and magnetic properties
    J. Magn. and Magn. Mater., 401, 929 (2016)


  6. Tiwari, N., Doke, S., Lohar, A., Mahamuni, S., Kamal, C., Chakrabarti, A., Choudhary,R.J., Mondal, P., Jha, S.N., Bhattacharyya, D.
    Local structure investigation of (Co, Cu) co-doped ZnO nanocrystals and its correlation with magnetic properties
    J. Phys. and Chem. of Solids, 90, 100 (2016)


  7. D'Souza, S.W., Chakrabarti, A., Barman, S.R.
    Magnetic interactions and electronic structure of Ni-Mn-In
    J. of Elec. Spect. and Rel. Phen., 208, 33 (2016)


  8. Rani, E., Ingale, A.A., Chaturvedi, A., Kamal, C., Phase, D.M., Joshi, M.P., Chakrabarti, A., Banerjee, A., Kukreja, L.M.
    Correlation of size and oxygen bonding at the interface of Si nanocrystal in Si-SiO2 nanocomposite: A Raman mapping study
    J. of Raman Spect., 47, 457 (2016)


  9. K. Mondal, S. Agrawal, D. Manna, Arup Banerjee, and T. K. Ghanty
    Effect of hydrogen atom doping on the structure and electronic properties of 20- atom gold cluster
    J. Phys. Chem. C 120, 18588 (2016)


  10. Sharma, S. K., Singh, Y., Verma, S., Singh, M. K., Bartwal, K. S., Gupta, P. K.
    Growth of l-arginine phosphate monohydrate crystals in different orientations to achieve isometric morphology for device applications
    CrystEngComm, 18, 6403 (2016)


2015

  1. Kamal, C., Chakrabarti, A., Ezawa, M.
    Aluminene as highly hole-doped graphene
    New J. Phys., 17, 083014 (2015)


  2. Kamal, C and Ezawa, M
    Arsenene: Two-dimensional buckled and puckered honeycomb arsenic systems
    Physical Review B, 91, 085423 (2015)


  3. Baral, M., Banik, S., Chakrabarti, A., Phase, D.M., Ganguli, T.
    Study of electronic structure of Co2MnSn Heusler alloy by resonant photoemission spectroscopy and ab initio calculations
    J. Alloys and Comp., 645, 112 (2015)


  4. Maniraj, M., DSouza, S.W., Rai, A., Schlagel, D. L., Lograsso, T. A., Chakrabarti, A., Barman, S.R.
    Unoccupied electronic structure of Ni2MnGa ferromagnetic shape memory alloy
    Solid State Comm., 222, 1 (2015)


  5. Roy, T., Gruner, M.E., Entel, P., Chakrabarti, A.
    Effect of substitution on elastic stability, electronic structure and magnetic property of Ni-Mn based Heusler alloys: An ab initio comparison
    J. Alloys and Comp., 632, 822 (2015)


  6. Mondal, K., Kamal, C., Banerjee, A., Chakrabarti, A., Ghanty, T.K.
    Silicene: A promising surface to achieve morphological transformation in gold clusters
    J. Phys. Chem. (C), 119, 3192 (2015)


  7. Aggarwal, N., Bhattacherjee, A. B., Banerjee, A., Mohan, M.
    Influence of periodically modulated cavity field on the generation of atomic-squeezed states
    J. Phys. B: At. Mol. Opt. Phys. 48, 115501 (2015)


  8. Mondal, K., Banerjee, A., Fortunelli, A., Ghanty, T. K.
    Does enhanced oxygen activation always facilitate CO oxidation on gold clusters?
    J. Comp. Chem. 36, 2177 (2015)


  9. Singh, M. K.
    Simulating growth morphology of urea crystals from vapour and aqueous solution
    CrystEngComm, 17, 7731 (2015)


  10. Singh, M. K., Tiwari, V. S.
    Uncovering the Mode of Action of Solvent and Additive Controlled Crystallization of Urea Crystal: A Molecular-Scale Study
    Cryst. Growth & Des., 15, 3220 (2015)


2014

  1. Kamal, C., Chakrabarti, A., Banerjee, A.
    Ab initio Investigation on Hybrid Graphite-like Structure Made up of Silicene and Boron Nitride
    Phys. Lett. A, 378, 1162 (2014)


  2. D'Souza, S. W, Roy, T,. Barman, S. R., Chakrabarti, A.
    Magnetic properties and electronic structure of Mn-Ni-Ga magnetic shape memory alloys
    J. Phys. : Cond. Mat., 26, 506001 (2014)


  3. Sagdeo, A., Gautam, K., Sagdeo, P. R., Singh, M. N., Gupta, S. M., Nigam, A. K., Rawat, R., Sinha, A. K., Ghosh, H., Ganguli, T., Chakrabarti, A.
    Large dielectric permittivity and possible correlation between magnetic and dielectric properties in bulk BaFeO3
    Appl. Phys. Lett., 105, 042906 (2014)


  4. Singh, S., D'Souza, S. W., Mukherjee, K., Kushwaha, P., Barman, S. R., Agarwal, S., Mukhopadhyay, P. K., Chakrabarti, A., Sampathkumaran, E. V.
    Magnetic Properties and Magnetocaloric Effect in Pt-doped Ni-Mn-Ga
    Appl. Phys. Lett., 104, 231909 (2014)


  5. Basu, S., Inamdar, D., Mahamuni, S., Chakrabarti, A., Kamal, C., Kumar, G., Jha, S. N., Bhattacharyya, D.
    Local Structure Investigation of Co and Mn Doped ZnO Nanocrystals and its Correlation with Magnetic Properties
    J. Phys. Chem. C 18, 9154 (2014)


  6. Sagdeo, A., Ghosh, H., Chakrabarti, A., Kamal, C., Ganguli, T., Phase, D. M., Deb, S. K.
    Experimental and First Principle Studies on Electronic Structure of BaTiO3
    AIP Conf. Proc. 1591, 1142 (2014)


  7. Baral, M., Banik, S., Ganguli, T., Chakrabarti, A., Thamizhavel, A., Wadikar, A., Phase, D. M., Deb, S. K.
    Electronic structure of Co-Ni-Ga Heusler alloys studied by resonant photoemission
    AIP Conf. Proc. 1591, 1158 (2014)


  8. Kamal, C., Banerjee, A., Chakrabarti, A.
    Properties Of Two-Dimensional Silicon Versus Carbon Systems Graphene Science Handbook : Size-dependent Properties, CRC Press, Taylor&Francis Group (Invited article).


  9. Mondal, K., Manna, D., Ghanty, T. K., Banerjee, A.
    Significant modulation of CO adsorption on bimettalic Au19Li cluster"
    Chem. Phys.. 428, 75 (2014)


  10. Mondal, K., Banerjee, A., Ghanty, T. K.
    Structural and Chemical Properties of Subnanometer-Sized Bimetallic Au19Pt Cluster
    J. Phys. Chem. C 118, 11935 (2014)


  11. Shukla, V., Mukherjee, C., Chari, R., Rai, S., Bindra, K. S., Banerjee, A.
    Uniaxial magnetic anisotropy of cobalt thin films on different substrates using CW-MOKE
    Journal of Magnetism and Magnetic Materials 370, 100 (2014)


  12. Singh, M. K.
    Predicting crystal growth morphology of molecular crystals
    ChemXpress, 3, 74(2014)


  13. Singh, M. K.
    Predicting lattice energy and structure of molecular crystals by first-principles method: Role of
    J. Cryst. Growth, 396, 14 (2014)
    dispersive interactions
    J. Cryst. Growth, 396, 14 (2014)


  14. Arora, V., Chakravarty, U., Singh, M. P., Chakera, J. A., Naik, P. A., Gupta, P. D.
    Spectral analysis of K-shell X-ray emission of magnesium plasma produced by ultrashort high-intensity laser pulse irradiation
    Pramana – J. Phys. 82, 365–371 (2014)


  15. Arora, V., Naik, P. A., Chakravarty, U., Singhal, H., Rao, B. S., Chakera, J. A., Singh, M. P., Gupta, P. D.
    A comparative study of the inner-shell and the ionic line radiation from ultra-short laser-produced magnesium plasma
    Physica Scripta 89, 115601 (2014)


2013

  1. Chakrabarti, A., Siewert, M., Roy, T., Mondal, K., Banerjee, A., Gruner, M. E., Entel, P.
    Ab initio Studies of Effect of Copper Substitution on the Electronic and Magnetic Properties of Ni2MnGa and Mn2NiGa
    Phys. Rev. B, 88(14), 174116 (2013)


  2. Entel, P., Siewert, M., Gruner, M.E., Chakrabarti, A., Barman, S.R., Sokolovskiy, V.V., Buchelnikov, V.D.
    Optimization of smart Heusler alloys from first principles
    Journal of Alloys and Compounds, 577, 107 (2013)


  3. Ramaniah, L. M., Kamal, C., Kshirsagar, R. J., Chakrabarti, A., Banerjee, A.
    How universal are hydrogen bond correlations? A density functional study of intramolecular hydrogen bonding in low-energy conformers of alpha-amino acids
    Mol. Phys., 111(20), 3067 (2013)


  4. Kamal, C., Chakrabarti, A., Banerjee, A., Deb, S. K.
    Ab initio studies of effect of intercalation on the properties of single walled carbon and gallium phosphide nanotubes
    Physica E, 54, 273 (2013)


  5. Priolkar, K. R., Bhobe, P. A., Lobo, D. N., D'Souza, S. W., Barman, S. R., Chakrabarti, A., Emura, S.
    Antiferromagnetic exchange interactions in the ni2Mn1.4In0.6 ferromagnetic Heusler alloy
    Phys. Rev. B, 87(14), 144412 (2013)


  6. Baral, M., Banik, S., Ganguli, T., Chakrabarti, A., Thamizhavel, A., Phase, D. M., Sinha, A. K., Deb, S. K. Electronic structure of Co2MnSn Heusler alloy
    AIP Conf. Proc., 1512, 842 (2013)


  7. Mondal, K., Ghanty, T.K., Banerjee, A., Chakrabarti, A., Kamal, C.
    Density functional investigation on the structures and properties of li atom doped Au20 cluster
    Mol. Phys., 111(6), 725 (2013)


  8. Kamal, C., Chakrabarti, A., Banerjee, A., Deb, S. K.
    Silicene beyond mono-layers - Different stacking configurations and their properties
    J. Phys. : Cond. Matt., 25(8), 085508 (2013)

  9. Ramaniah, L. M., Kamal, C., Sikka, S. K.
    First principles DFT study of weak C-HO bonds in crystalline amino acids under pressure-alanine
    AIP Conf. Proc., 1512, 110 (2013)


  10. Basu S., Varma S., Shirsat, A. N., Wani, B. N., Bharadwaj, S. R., Chakrabarti, A., Jha, S. N., Bhattacharyya, D.
    Extended X-ray absorption fine structure study of Gd doped ZrO2 systems
    J. Appl. Phys., 113(4), 043508 (2013)


  11. Singh, M. K., Sharma, S. K., Banerjee, A.
    Asymmetrical Growth and Dissolution along Polar Axis of α-Resorcinol Crystal: Role of Solvent and External Environment
    Crys. Eng. Com.. 15, 8493 (2013)


  12. Singh, M. K., Banerjee, A.
    Growth and dissolution mechanism at the opposite and hemihedral faces of polar
    crystals CrystEngComm, 15, 4143 (2013)


  13. Singh, M. K., Banerjee, A.
    Role of Solvent and External Growth Environments to Determine Growth Morphology of Molecular Crystals
    Cryst. Growth & Des., 13, 2413 (2013)


  14. Raj Mohan, S., Singh, M. P., Joshi, M. P., Kukreja, L. M.
    Monte Carlo Simulation of Carrier Diffusion in Organic Thin Films with Morphological Inhomogeneity
    J. Phys. Chem. C 117, 24663 (2013)


2012

  1. Singh, S., Rawat, R., Muthu, S.E., D'Souza, S.W., Suard, E., Senyshyn, A., Banik, S., Rajput, P., Bhardwaj, S., Awasthi, A.M., Ranjan, R., Arumugam, S., Schlagel, D.L., Lograsso, T.A., Chakrabarti, A., Barman, S.R.
    Spin-valve-like magnetoresistance in Mn2NiGa at room temperature
    Physical Review Letters 109 (24), 246601 (2012)


  2. Maniraj, M., D'Souza, S.W., Majumdar, S., Chakrabarti, A., Barman, S.R.
    Electronic structure of Ni2MnSn: Experiment and theory
    AIP Conference Proceedings, 1447 (1), 819 (2012)


  3. Chakrabarti, A., D'Souza, S.W., Barman, S.R.
    Electronic structure of Fe2CrSn
    Physica B: Condensed Matter 407 (17), 3547 (2012)


  4. Siewert, M., Gruner, M.E., Hucht, A., Herper, H.C., Dannenberg, A., Chakrabarti, A., Singh, N., Arroyave, R., Entel, P
    A first-principles investigation of the compositional dependent properties of magnetic shape memory heusler alloys
    Advanced Engineering Materials 14 (8), 530 (2012)


  5. Basu, S., Varma, S., Shirsat, A.N., Wani, B.N., Bharadwaj, S.R., Chakrabarti, A., Jha, S.N., Bhattacharyya, D.
    X-ray absorption spectroscopy of doped ZrO2 systems
    Journal of Applied Physics 111(5), 053532 (2012)


  6. D’Souza, S. W., Rai, A., Nayak, J., Maniraj, M., Dhaka, R. S., Barman, S. R., Schlagel, D. L., Lograsso, T. A. and Chakrabarti, A.
    Coexistence of charge-density wave and ferromagnetism in Ni2MnGa
    Phys. Rev. B, 85, 085123 (2012)


  7. Kamal, C., Banerjee, A., Ghanty, T. K. and Chakrabarti, A.
    Interesting Periodic Variations in Physical and Chemical Propertiesof Homonuclear Diatomic Molecules
    International Journal of Quantum Chemistry 112, 1097 (2012)


  8. Banerjee, A., Chackrabarti, A., Kamal, C., Ghanty, T. K.
    Properties of nano-materials from first principles study
    “Theoretical and Computational Developments in Density Functional Theory" Ed. Amlan Roy.
    Nova Science, Page 527-548 (2012)


  9. D'Souza, S.W., Nayak, J., Maniraj, M., Rai, A., Dhaka, R.S., Barman, S.R., Schlagel, D.L., Lograsso, T. A., Chakrabarti, A.
    Ni2MnGa(100) ferromagnetic shape memory alloy: A surface study
    Surface Science 606 (3-4), 130 (2012)


  10. Banerjee, A., Ghanty, T. K., Chakrabarti, A. and Kamal, C.
    Nonlinear Optical Properties of Au19M (M = Li, Na, K, Rb, Cs, Cu, Ag) Clusters
    Journal of Phys. Chem. C, 116, 193 (2012)


  11. Bhalerao, G. M., Singh, M. K., Sinha, A. K., Ghosh, H
    Optical redshift in the Raman scattering spectra of Fe-doped multiwalled carbon nanotubes: Experiment and theory
    Phys. Rev. B, 86, 125419 (2012)


  12. Satapathy, S., Singh, M. K., Pandit, P., Gupta, P. K.
    Relaxor ferroelectric behavior of BaMnO3(2H) at room temperature
    Appl. Phys. Lett., 100, 042904 (2012)


  13. Singh, M. K., Banerjee, A., Gupta, P. K.
    Simulating vapour growth morphology of crystalline urea using modified attachment energy model
    J. Cryst. Growth, 343, 77 (2012)


  14. Rajmohan, S., Singh, M. P., Joshi, M. P.
    On the use of empirical equation in extracting disorder parameters in in-homogeneous thin films
    J. Phys. Chem, 116, 2555 (2012)


2011

  1. Siewert, M., Gruner, M. E., Dannenberg, A., Chakrabarti, A., Herper, H., Wutting, M., Barman, S. R., Singh, S., Al-Jubi, A., Hickel, T., Neugebauer, J., Gillessen, M., Dronkowski, R., Entel, P.
    Designing shape-memory Heusler alloys from first-principles
    Appl. Phys. Lett., 99, 191904 (2011)


  2. Banik, S., Chakrabarti, A., Deb, S.K., Jha, S.N., Thamizhavel, A.
    Electronic band dispersion of CeAg 2Ge 2 studied using angle resolved photoemission spectroscopy
    AIP Conference Proceedings 1349, 809 (2011)


  3. D'Souza, S.W., Dhaka, R.S., Rai, A., Maniraj, M., Nayak, J., Singh, S., Schlagel, D.L., Lograsso, T. A., Chakrabarti, A., Barman, S.R.
    Surface study of Ni 2MnGa(100)
    Materials Science Forum 684, 215 (2011)


  4. Ramaniah, L. M., Chakrabarti, A., Kshirsagar, R. J., Kamal, C., Banerjee,
    A.Density functional study of alpha-amino acids: structural, energetic and vibrational properties
    Density functional study of alpha-amino acids: structural, energetic and vibrational properties
    Mol. Phys., 109, 875 (2011)


  5. Le Sech, C., Banerjee, A.
    A Variational approach to the Dirichlet boundary condition: Application to confined H-, He and Li
    J. Phys. B: At. Mol. Opt. Phys 44 , 105003 (2011)


  6. Banerjee, A.
    Relationship between spin squeezing and entanglement in systems of two two-level atoms
    Asian J. Physics 49 , 091010 (2011)


  7. Singh, M. K., Banerjee, A.
    Atomic-scale study of vapour growth morphology of crystalline urea
    Cryst. Res. Technol., 46, 1035 (2011)


  8. Singh, M. K., Banerjee, A., Gupta, P. K.
    Role of Molecular Orientation and Surface Relaxation on Vapor Growth Shape of Molecular Crystals
    Crystal Growth & Design, 12, 732 (2011)


2010

  1. Ahuja, B.L., Dashora, A., Heda, N.L., Priolkar, K.R., Vadkhiya, L., Itou, M., Lobo, N., Sakurai, Y., Chakrabarti, A., Singh, S., Barman, S.R.
    Temperature dependent spin momentum densities in Ni-Mn-In alloys
    J. Phys. : cond. matt., 22, 446001 (2010)


  2. Banik, S., Chakrabarti, A., Deb, S.K., Jha, S.N., Bhaskara Rao, S.V.N., Joshi, D.A., Thamizhavel, A., Dhar, S.K.
    Band Mapping of CeAg2Ge2 using Angle-resolved Photoemission Spectroscopy
    Sol. State Comm, 150, 1936 (2010)


  3. Banik, S., Chakrabarti, A., Joshi, D.A., Thamizhavel, A., Phase, D.M., Dhar, S.K., Deb, S.K.
    Electronic Structure of CeAg2Ge2 studied by Resonant Photoemission Spectroscopy
    Phys. Rev. B, 82, 113107 (2010)


  4. Ghanty, T. K., Banerjee, A., Chakrabarti, A.
    Structures and electronic properties of Au19X clusters ( X = Li, Na, K, Rb, Cs, Cu, and Ag)
    Journal of Phys. Chem. C, 114, 20 (2010)


  5. Pareek, R., Kumbhare, M., Joshi, A. S., Banerjee, A., Gupta, P. D.
    Optimization of single-layer sol-gel antireflection coatings on potassium dihydrogen phosphate crystals in quadrature geometry for second- harmonic conversion of high power Nd:glass laser
    Opt. Eng. 49 , 091010 (2010)


  6. Waugh, S., Chowdhury, A., Banerjee, A.
    On the variation of polarizability and hyperpolarizability of a confined atom with the strength of confinement: A case study of helium atom
    J. Phys. B: At. Mol. Opt. Phys. 43 , 225002 (2010)


  7. Tiwari, V. B., Singh, S., Rawat, H. S., Singh, M. P.
    Electromagnetically induced transparency in cold Rb 85 atoms trapped in the ground hyperfine F=2 state
    J. Phys. B: At. Mol. Opt. Phys. 43 095503, (2010)


  8. Rajmohan, S., Singh, M. P., Joshi, M. P.
    Negative field dependence of mobility in disordered organic thin films due to non-equilibrium charge transport
    Organic Electronics 11, 1642 (2010)


2009

  1. Kamal, C., Ghanty, T. K., Banerjee, A., Chakrabarti, A.
    The van der Waals coefficients between carbon nanostructures and small molecules : A time-dependent density functional theory study
    Journal of Chem. Phys., 131, 164708 (2009)


  2. Kamal, C., Ghanty, T. K., Banerjee, A., Chakrabarti, A.
    Ab initio study of stoichiometric gallium phosphide clusters
    Journal of Chem. Phys., 130, 024308 (2009)


  3. Kratzer, P., Chakrabarti, A., Liu, Q. K. K., Scheffler, M.
    Theory of shape evolution of InAs quantum dots on In0.5Ga0.5As/InP(001) substrate
    New J. Phys., 11, 073018 (2009)


  4. Dhaka, R.S., D'Souza, S.W., Maniraj, M., Chakrabarti, A., Schlagel, D.L., Lograsso, T.A., Barman, S.R.
    Photoemission study of the (1 0 0) surface of Ni2MnGa and Mn2NiGa ferromagnetic shape memory alloys
    Surface Science, 603, 1999 (2009)


  5. Banerjee, A., Harbola, M.K., Chakrabarti, A., Ghanty, T.K.
    Time-dependent Density Functional Theory Calculation of van der Waals coefficient of Metal Clusters
    AIP Conference Proceedings, 1108, 114 (2009)


  6. Chakrabarti, A., Barman, S. R.
    Theoretical prediction of shape memory behavior and ferrimagnetism in Mn2NiIn
    Appl. Phys. Lett., 94, 161908 (2009)


  7. Banerjee, A.
    Dipole oscillations of a Bose-Fermi mixture: Effect of unequal masses of Bose and Fermi particles
    J. Phys. B At. Mol. Opt. Phys. 42, 235301 (2009)


  8. Time-dependent density functional theory calculation of van der Waals coefficient of potassium clusters
    Int. J. Quantum Chem., 109, 1376 (2009)


  9. Rajmohan, S., Joshi, M. P., Singh, M. P.
    Negative electric field dependence of mobility in TPD doped Polystyrene
    Chemical Physics Letters 470, 279 (2009) )


2008

  1. Banerjee, A., Ghanty, T. K., Chakrabarti, A.
    Ab initio study of properties of small potassium clusters
    Journal of Phys. Chem. (A), 112, 12303 (2008)


  2. Seth, M., Krykunov, M., Ziegler, T., Autschbach, J., Banerjee, A.,
    Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: Calculation of B terms
    J. Chem. Phys. 128, 144105 (2008)


  3. Banerjee, A.,Harbola, M. K.
    Hydrodynamical approach to collective oscillations in metal clusters
    Phys. Lett. A 372 2881 (2008)


  4. Jayabalan, J.,Singh, M. P.,Banerjee, A., Rustagi, K.C.
    Linear and nonlinear second-order polarizabilities of sector-shaped metal nanoparticles
    Phys. Rev. B 77, 045421 (2008)


  5. Chakrabarti, A., Barman, S.R.
    Electronic and structural properties of ferromagnetic shape memory alloys studied by density functional theory
    Advanced Materials Research 52, 165 (2008)


  6. Banik, S., Rawat, R., Mukhopadhyay, P.K., Ahuja, B.L., Chakrabarti, A., Barman, S.R.
    Magneto-transport and magnetic properties of Ni-Mn-Ga
    Advanced Materials Research 52, 207 (2008)


  7. Barman, S.R., Chakrabarti, A., Singh, S., Banik, S., Bhardwaj, S., Paulose, P.L., Chalke, B.A., Panda, A.K., Mitra, A., Awasthi, A.M.
    Theoretical prediction and experimental study of a ferromagnetic shape memory alloy: Ga2MnNi
    Phys. Rev. B, 78, 134406 (2008)


  8. Banerjee, A., Autschbach, J., Chakrabarti, A.
    Time-dependent density-functional-theory calculation of the van der Waals coefficient C6 of alkali-metal atoms Li, Na, K; alkali-metal dimers Li2 , Na2 , K2 ; sodium clusters Nan ; and fullerene C60
    Phys. Rev. A, 78, 032704 (2008)


  9. Dhaka, R.S., Banik, S., Shukla, A.K., Vyas, V., Chakrabarti, A., Barman, S.R., Ahuja, B.L., Sharma, B.K.
    Electronic structure of alpha and beta-brass
    Phys. Rev. B, 78, 073107 (2008)


  10. Banik, S., Rawat, R., Mukhopadhyay, P.K., Ahuja, B.L., Chakrabarti, A., Paulose, P.L., Singh, S., Singh, A.K., Pandey, D., Barman, S.R.
    Magnetoresistance behavior of ferromagnetic shape memory alloy Ni1.75Mn1.25Ga
    Phys. Rev. B, 77, 224417 (2008)


  11. Barman, S. R., Chakrabarti, A.
    Comment on “Physical and electronic structure and magnetism of Mn2NiGa : Experiment and density-functional theory calculations"
    Phys. Rev. B, 77, 176401 (2008)


  12. Dhaka, R.S., Biswas, C., Shukla, A.K., Barman, S.R., Chakrabarti, A.
    Xe and Ar nanobubbles in Al studied by photoemission spectroscopy
    Physical Review B 77, 104119 (2008)


  13. Joshi, M. P., Mohan, S. R., Dhami, T. S., Jain, B., Singh, M. K., Ghosh, H., Shripathi, T., Deshpande, U. P.
    Enhanced optoelectronic properties of UV-light-induced photodegraded TPD
    Appl. Phys., 90, 351 (2008)


  14. Jayabalan, J., Singh, M. P., Banerjee, A., Rustagi, K. C.
    Linear and second-order optical properties of hemispherical and sector-shaped metal nanoparticles
    Phys. Rev. B 77, 045421-1 (2008)


  15. Raj Mohan, S., Joshi, M. P., Singh, M. P.
    Charge transport in disordered organic solids: A Monte Carlo Simulation
    Organic. Electronics 9, 355 (2008)


  16. Tiwari, V. B., Singh, S., Rawat, H. S., Singh, M. P.
    Measurement on impulsive force induced dynamics of cold Rb 85 atom cloud in a magneto-optical trap
    J. Phys. B 41, 205301 (2008)


2007

  1. Kamal, C., Chakrabarti, A.
    Comparison of electronic and geometric structures of nanotubes with subnanometer diameters: A density functional theory study
    Phys. Rev. B, 76, 075113 (2007)


  2. Barman, S.R., Banik, S., Shukla, A.K., Kamal, C., Chakrabarti, A.
    Martensitic transition, ferrimagnetism and Fermi surface nesting in Mn2NiGa
    Europhys. Lett., 80, 57002 (2007)


  3. Banerjee, A., Chakrabarti, A., Ghanty, T.K.
    Time-dependent density functional theory calculation of van der Waals coefficient of sodium clusters
    J. Chem. Phys., 127, 134103 (2007)


  4. Mishra, S. R., Ram, S. P., Banerjee, A.
    Collective modes of a quasi-two-dimensional Bose condensate in large gas parameter regime
    Pramana – J. Phys. 61, 913 (2007)


  5. Banerjee, A
    Collective oscillations of a Bose-Fermi mixture: Effect of unequal masses of Bose and Fermi particles
    Phys. Rev. A 76, 023611 (2007)


  6. Banerjee, A., Harbola, M. K.
    Comparison of van der Waals coefficient C6 of sodium clusters obtained via spherical jellium background model and all electron ab intio method
    Journal of Computational Methods in Science and Engineering 7, 373 (2007)


  7. Banerjee, A.
    Properties of Trapped Bose gas in the large-gas-parameter regime
    Current Topics in Atomic Molecular and Optical Physics, Ed. C. Sinha and S. Bhattacharya.
    World Scientific 2007


  8. Ahuja, B.L., Sharma, B.K., Mathur, S., Heda, N.L., Itou, M., Andrejczuk, A., Sakurai, Y., Chakrabarti, A., Banik, S., Awasthi, A.M., Barman, S.R.
    Magnetic Compton scattering study of Ni2+xMn1−xGa ferromagnetic shape-memory alloys",
    Phys. Rev. B, 75, 134403 (2007)


  9. Banik, S., Ranjan, R., Chakrabarti, A., Bhardwaj, S., Lalla, N.P., Awasthi, A.M., Sathe, V., Phase, D.M., Mukhopadhyay, P.K., Pandey, D., Barman, S.R.
    Structural studies of Ni2+xMn1−xGa by powder x-ray diffraction and total energy calculations
    Phys. Rev. B 75, 104107 (2007)


2006

  1. Chakrabarti, A., Kratzer, P., Scheffler, M.
    Surface reconstructions and atomic ordering in InxGa1−xAs(001) films: A density-functional theory study
    Phys. Rev. B 74, 245328 (2006)


  2. Banik, S., Chakrabarti, A., Kumar, U., Mukhopadhyay, P.K., Awasthi, A.M., Ranjan, R., Schneider, J., Ahuja, B.L., Barman, S.R.
    Phase diagram and electronic structure of Ni2+xMn1−xGa
    Phys. Rev. B 74, 085110 (2006)


  3. Banerjee, A., Kamal, C., Chowdhury, A
    Calculation of ground- and excited-state energies of confined helium atom
    Physics Letters A, 350, 121 (2006)


  4. Banerjee, A., Singh, M. P.
    Properties of trapped Bose gas with vortices in large-gas-parameter regime
    Phys. Rev. A 73, 033607-1 (2006)


2005

  1. Banerjee, A. Harbola, M. K.
    Theoretical study of electronic and response properties of large metal clusters
    Proc. Ind. Nat. Sc. Academy, 71 357 (2005)


  2. Banerjee, A., Tanatar, B.
    Collective oscillations in a two-dimensional Bose-Einstein condensate with a quantized vortex state
    Phys. Rev. A 72, 053620 (2005)


  3. Krykunov, M., Banerjee, A., Ziegler, T., Autscbach, J.
    Calculation of Verdet constants with time-dependent functional theory I. Implementation and results for small molecules
    J. Chem. Phys. 122, 074105 (2005)


  4. Barman, S. R., Banik, S., Chakrabarti, A.
    Structural and electronic properties of Ni2MnGa
    Phys. Rev. B 72, 184410 (2005)


  5. Chakrabarti, A., Biswas, C., Banik, S., Dhaka, R.S., Shukla, A.K., Barman, S.R.
    Influence of Ni doping on the electronic structure of Ni2MnGa
    Phys. Rev. B 72, 073103 (2005)


  6. Chakrabarti, A., Kunc, K.
    Surfactant-favored disorder in (001)-oriented CuPt-ordered AIII(BV,CV) alloy thin films: Action of Sb and Bi
    Phys. Rev. B 72, 045342 (2005)


  7. Banerjee, A., Autschbach, J., Ziegler, T.
    A gauge-origin independent expression for the Verdet constant within the time dependent density functional theory
    Int. J. Quant. Chem 101, 572 (2005)


  8. Singh, M. P., Mallik, R., Gross, S. P., Yu, C. C.
    Monte Carlo modeling of single-molecule cytoplasmic dynein
    Proc. Natl. Acad. Sci. USA 102, 12059 (2005)


2004

  1. Chakrabarti, A., Kunc, K.
    Effect of strain on atomic ordering and action of surfactants in ternary alloy thin films
    Phys. Rev. B, 70, 085313 (2004)


  2. Biswas, C., Shukla, A.K., Banik, S., Barman, S.R., Chakrabarti, A.
    Argon Nanobubbles in Al(111) : a Photoemission Study
    Phys. Rev. Lett., 92, 115506 (2004)


  3. Seth, M., Ziegler, T., Banerjee, A., Autschbach, J., van Gisbergen, S. J., Baerends, E.
    Calculation of A term of magnetic circular dichroism based on time dependent density functional theory 1: Formulation and application
    J. Chem. Phys. 120, 10942 (2004)


  4. Banerjee, A.
    Collective oscillations in two-dimensional Bose-Einstein condensate
    Phys. Lett A , 332, 291 (2004)


2003

  1. Chakrabarti, A., Kunc, K.
    Atomic ordering in InGaAs alloy thin films : Action of surfactants
    Phys. Rev. B, 68, 045304 (2003)


  2. Harbola, M. K., Banerjee, A.
    Many-electron problem in terms of the density: from Thomas-Fermi to Modern density-functional
    J. Theo. Comp. Chem.. 2, 301 (2003)


  3. Jayabalan, J., Singh, M. P., Rustagi, K. C.
    Enhancement of linear and second order hyper-polarizabilities in wedge shaped nano-structures
    Phys. Rev. B 68, 075319-1 (2003)


2002

  1. Banerjee, A., Singh, M. P.
    Elementary excitations of trapped Bose gas in the large-gas-parameter regime
    Phys. Rev. A 66, 043609-1 (2002)


  2. Banerjee , A., Sen, K. D., Garza, J., Vargas, R.
    Mean excitation energy, static polarizability, and hyperpolarizability of the spherically confined hydrogen atom
    J. Chem. Phys. 116, 4054 (2002)


  3. Banerjee, A., Harbola, M. K.
    Calculation of van der Waals coefficients in hydrodynamic approach to time-dependent density functional theory
    J. Chem. Phys. 117, 7845 (2002)


2001

  1. Hermann, K., Chakrabarti, A., Haras, A., Witko, M., Tepper, B.
    Electronic structure of vanadium dioxide : Ab initio density functional theory studies of periodic and local systems
    Physica Status Solidi A, 187, 137 (2001)


  2. Singh, M. P.
    Hopfield model with self-coupling
    Phys. Rev. E 64, 051912-1 (2001)


  3. Banerjee, A., Singh, M. P.
    Ground state properties of a trapped Bose gas beyond the mean field approximation
    Phys. Rev. A 64, 063604-1 (2001)


2000

  1. Chakrabarti, A.
    Role of nickel arsenide phase in pressure induced structural phase transitions in IIA-VI chalcogenides
    Phys. Rev. B, 62, 1806 (2000)


  2. Harbola, M. K., Banerjee, A.
    Density-functional theory of optical response
    Indian J. Chem. A 39A, 9 (2000)


  3. Banerjee, A., Harbola, M. K.
    Comment on “Frequency-dependent polariazabilities, hyperpolarizabilities and excitation energies from time-dependent density-functional theory based on the quasi-energy derivative method”
    J. Chem. Phys. 112, 6938 (2000)


  4. Banerjee, A., Harbola, M. K.
    Hydrodynamic approach to time-dependent density functional theory; response properties of metal clusters
    J. Chem. Phys. 113, 5614 (2000)


  5. Verma, S., Singh, M. K., Wadhawan, V. K., Suresh, C. H.
    Growth morphology of zinc tris (thiourea) sulphate crystals
    Pramana, 54, 879 (2000)


  6. Zhang, C., Dasgupta, C., Singh, M. P.
    Pattern retrieval in a Hopfield model with random asymmetric interactions
    Neural Computation 12, 865 (2000)


1999

  1. Chakrabarti, A., Mazumdar, S.
    Theory of even parity states in polyphenylenes
    Phys. Rev. B, 59, 4839 (1999)


  2. Hermann, K., Chakrabarti, A., Druzinic, R., Witko, M.
    Ab-initio density functional theory studies of hydrogen adsorption at the V2O5 (010) surface
    Physica Status Solidi A, 173, 195 (1999)


  3. Chakrabarti, A., Hermann, K., Druzinic, R., Witko, M., Wagner, F., Petersen, M.
    Geometric and electronic structure of Vanadium pentoxide: A density functional study
    Phys. Rev. B, 59, 10583 (1999)


  4. Hermann, K., Witko, M., Druzinic, R., Chakrabarti, A., Tepper, B., Elsner, M., Gorschlter, A., Kuhlenbeck, H., Freund, H.J.
    Properties and Identifications of Oxygen sites at the V2O5 (010) Surface: Theoretical Cluster Studies and Photoemission Experiments
    J. of Electron Spectro. and Related Phenom., 98-99, 245 (1999)


  5. Singh, M. P., Banerjee, A.
    Dynamics of Jaynes-Cummings model in an optical cavity with injected squeezed vacuum
    Optics Communications 161, 243 (1999)


  6. Banerjee, A., Harbola, M. K.
    Assessment of adiabatic local-density approximation for nonlinear optical properties
    Eur. Phys. J. D 5, 201 (1999)


  7. Banerjee, A., Harbola, M. K.
    Density-functional theory calculations of total energies, ionization potentials and optical response properties with the van Leeuwen-Baerends potential
    Phys. Rev. A 60, 3599 (1999)


  8. Harbola, M. K., Banerjee, A.
    An analysis of causality in time-dependent density-functional theory
    Phys. Rev. A 60, 5101 (1999)


  9. Singh, M. P., Satheesha, A. L.
    Ground state and vortex states of Bosons in an anisotropic traps : A variational approach
    Eur. Phys. J. D 7, 391 (1999)


1998

  1. Banerjee, A., Harbola, M. K.
    Nonlinear polarizabilities of atoms from their ground-state densities
    Eur. Phys. J. D 1, 265 (1998)


  2. Banerjee, A.
    Spontaneous emission spectrum of a two-atom system in an optical cavity with injected squeezed light
    Opt. Commun. 148, 249 (1998)


  3. Anusooya, Y., Chakrabarti, A., Pati, S.K., Ramasesha, S.
    Ring currents in condensed ring systems
    Intl. J. Quant. Chem., 70, 503 (1998)


  4. Chakrabarti, A., Schmidt, A., Valencia, V., Fluegel, B., Mazumdar, S., Armstrong, N., Peyghambarian, N.
    Evidence for exciton-exciton binding in a molecular aggregate
    Phys. Rev. B, 57, R4206 (1998)


  5. Singh, M. P., Mehendale, S. C.
    Analysis of the performance of a thermal defocusing optical limiter in the transient
    regime
    IEEE J. Quant. Elec. 34, 1867 (1998)


1997

  1. Banerjee, A., Harbola, M. K.
    Application of density-functional perturbation theory to calculate nonlinear polarizabilities of helium-like systems
    Pramana J. Phys. 49, 455 (1997)


  2. Banerjee, A., Harbola, M. K.
    Variation-perturbation method in time-dependent density-functional theory
    Phys.Lett. A 236, 525 (1997)


  3. Harbola, M. K., Banerjee, A.
    Variational calculation of polarizability and second hyperpolarizability of two-electron systems
    Phys. Rev. A 54, 283 (1996); Erratum Phys.Rev. A 56, 3307 (1997)


  4. Chakrabarti, A., Chandross, M., Mazumdar, S.
    Theory of excited states in polyphenylenes Proceedings of SPIE - The International Society for Optical Engineering 3145 , 424 (1997)


  5. Mazumdar, S., Chandross, M., Shimoi, Y., Chakrabarti, A., Armstrong, N.R., Peyghambarian, N.
    Biexcitons in mixed-stack charge-transfer solids, conjugated polymers, and molecular aggregates
    Proceedings of SPIE - The International Society for Optical Engineering 3145 , 69 (1997)


  6. Chakrabarti, A., Mazumdar, S.
    Essential excitations in phenylene-based conjugated polymers
    Synth Metals, 85, 1121 (1997)


1996

  1. Chakrabarti, A., Anusooya, Y., Ramasesha, S.
    Correlated electronic states of C60 fragments
    J. Mol. Struct. (Theochem.), 361, 181 (1996)


  2. Chakrabarti, A., Anusooya, Y., Ramasesha, S.
    Properties of the correlated electronic states of Pyrene and hydrogenated Pyrene
    Mol. Phys., 89, 1019 (1996)


  3. Chakrabarti, A., Ramasesha, S.
    Low-lying states of Phenanthrene : exact PPP results
    Intl. J. Quant. Chem., 60, 381 (1996)


  4. Harbola, M. K., Banerjee, A.
    Perturbation theory in terms of electron density
    Phys. Lett. A 222, 315 (1996)


  5. Banerjee, A.
    Generation of atomic-squeezed states in an optical cavity with an Injected squezzed vacuum
    Phys. Rev. A 54, 5327 (1996)


1995

  1. Banerjee, A.
    Resonance fluorescence spectrum in a broadband squeezed vacuum: side band narrowing
    Phys.Rev. A 52, 2472 (1995)


  2. Chakrabarti, A., Yashonath, S., Rao, C. N. R.
    A Monte Carlo study of condensed phases of biphenyl
    Mol. Phys., 84, 49 (1995)


  3. Singh, M. P., Zhang, C., Dasgupta, C.
    Fixed points in a Hopfield model with random asymmetric interactions
    Phys. Rev. E 52, 5261 (1995)


1994

  1. Chakrabarti, A., Yashonath, S., Rao, C. N. R.
    Comparison of positional disorder in the liquid and glassy states of hydrocarbons: dependence of disorder on molecular shape
    Mol. Phys., 81, 467 (1994)


  2. Joshi, A., Pati, A., Banerjee, A.
    Geometric phase with photon statistics and squeezed light for dispersive fiber
    Phys. Rev. A 49, 5131 (1994)


1993

  1. Banerjee, A.
    Interaction of squeezed light with a Kerr medium
    Quantum Opt. 5, 15 (1993)


  2. Chakrabarti, A., Yashonath, S., Rao, C. N. R.
    Orientational glassy phases of C60 : A Monte Carlo study
    Chem. Phys. Lett., 215, 591 (1993)


  3. Chakrabarti, A., Yashonath, S., Rao, C. N. R.
    A Monte Carlo study of liquid and glassy states of 2,2-dimethylbutane
    J. Mol. Liq., 57, 177 (1993)


  4. Chakrabarti, A., Albert, I. D. L., Ramasesha, S., Lalitha, S., Chandrasekhar, J.
    Is tetramethylene a ground state triplet?
    Proc. Ind. Acad. Sci. (Chem. Sci.), 105, 53 (1993)


1992

  1. Chakrabarti, A., Yashonath, S., Rao, C. N. R.
    Importance of orientational rearrangement during vitrification of hydrocarbons : dependence on molecular shape
    J. Phys. Chem., 96, 6762 (1992)
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