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    Journal

    # List of Publication by Prof. Prasanta Kumar Nandi
    1 S. Ghosh and P. K. Nandi, Carborazine doped nanographene (CBNG) sheet as a promising NO2 gas sensor: A theoretician's approach., 1242, 114977, Computational and Theoretical Chemistry, 2024
    2 S. Ghosh, R.S. Roy, P. K. Nandi, Unveiling the theoretical aspects of superelectrophilic activation in an inverse demand Diels-Alder reaction, 29, 89, Journal of Molecular Modeling, 2023
    3 H. S. Das, S. Mishra, M. K. Dash, P. K. Nandi, S.K. Maity, D. Khatua, A. Chatterjee, Z. Guo, B. B. Xu, G. Roymahapatra, Transparent Conducting Gallium-Doped Zinc Oxide Thin Films on Glass Substrate for Optoelectronic Device Applications, 22, 841, ES Materials and Manufacturing, 2023
    4 K. Hatua, H.S. Das, A. Mondal and P.K. Nandi, Electronic second hyperpolarizability of alkaline earth metal chains end capped with –NH2 and –CN, 98, 100234, Journal of the Indian Chemical Society, 2021
    5 R. Sinha Roy, S. Ghosh, K. Hatua and P.K. Nandi, Superalkali-doped borazine and lithiated borazine complexes: diffuse excess electron and large first-hyperpolarizability, 27, 74, J. Mol. Model, 2021
    6 H. S. Das, R. Das, P. K. Nandi, S.Biring, S. K. Maity, Infuence of Ga?doped transparent conducting ZnO thin flm for efciency enhancement in organic light?emitting diode applications, 127, 225, DOI: https://doi.org/10.1007/s00339-021-04339-6, Appl. Phys. A, 2021
    7 A. Mondal, K. Hatua and P.K. Nandi, Second hyperpolarizability of diffuse-electron compounds M-NH3, M-NLi3 and M-NLi3-M of alkaline earth metals: Effect of lithiation, 88, 81-91, J. Mol. Graph. Model, 2019
    8 A. Mondal, K. Hatua and P.K. Nandi, Why lithiation results large enhancement of second hyperpolarizability of delta shaped complexes M-C2H2 (M = Be, Mg and Ca)?, 720, 36-41, Chem. Phys. Lett., 2019
    9 H.S. Das, P. K. Nandi, S. Biring and R. Das, Synthesis and characterization of organic-inorganic Perovskite Mmaterial for solar cell application, 96, 343-348, J. Indian Chem. Soc, 2019
    10 P. Banerjee, K. Hatua, A. Mondal and P.K. Nandi, Substituent effects at nitrogen/phosphorus atoms of dialkaline earth metal complexes: excess electron and large second-hyperpolarizability, 119, 1-15, Int J Quantum Chem, 2019
    11 P. Banerjee, M.G. Papadopoulos and P.K. Nandi, Static second-hyperpolarizability of diffuse electron cyclic compounds M2A2 (M = Be, Mg, Ca; A= Li, Na, K): Effect of basis set and electron correlation, 729, 92-98, Chem. Phys. Lett, 2019
    12 S. Ghosh, P. Banerjee and P.K. Nandi, Heterolytic N-H bond activation of ammonia by dinuclear [{M(?-OMe)}2] complexes (M = Sc - V and Mn - Ni) : A theoretical investigation, 1145, 44-53, Comp. and Theo. Chem, 2018
    13 R. Das, H.S. Das, P. K. Nandi and S. Biring, Comparative studies on the properties of magnetron sputtered transparent conductive oxide thin films for the application in solar cell, 124, 631-638, Appl. Phys. A, 2018
    14 K. Hatua, A. Mondal, P. Banerjee and P.K. Nandi, Diffuse electrons of alkali metals (Li, Na, K) or diffuse electron pair of alkaline earth metals (Be, Mg, Ca) which predict larger second hyperpolarizability? A comprehensive study of M…NH3 model compounds, 692, 160-165, Chem. Phys. Lett., 2018
    15 P. Banerjee and P.K. Nandi, Hydrides, alkalides and halides of calcium metal chain: electronic structure and NLO property, 29, 859-870, Struct. Chem, 2018
    16 K. Hatua, A. Mondal, P. Banerjee and P.K. Nandi, Static second hyperpolarizability of inverse sandwich compounds (M1-C5H5-M2) of alkali (M1=Li, Na, K) and alkaline earth metals (M2= Be, Mg, Ca), 20, 1331-1339, Phys.Chem.Chem.Phys, 2018
    17 R. Sinha Roy and P.K. Nandi, Electronic structure and large second-order non-linear optical property of COT derivatives - A theoretical exploration, 20, 18744-18755, Phys. Chem. Chem. Phys, 2018
    18 K. Hatua, A. Mondal, and P.K. Nandi, Static Second Hyperpolarizability of Diffuse Electron Compound M2X (M=Li, Na; X=H, F): Ab-initio Study of Basis Set Effect and Electron Correlation, 686, 1-6, Chem. Phys. Lett, 2017
    19 S. Ghosh, R. Sinha Roy, P. Banerjee, A. Mondal, K. Hatua and P. K. Nandi, Effect of charge and spin multiplicity on hyperpolarizabilities of donor- acceptor substituted polyenes, 756-766, Indian J. Chem. 56A, 2017
    20 R. Sinha Roy, A. Mondal and P. K. Nandi, First hyperpolarizability of cyclooctatetraene modulated by alkali and alkaline earth metals, 23, 93, J. Mol. Model, 2017
    21 A. Mondal, K. Hatua, R. Sinha Roy and P. K. Nandi, Successive lithiation of acetylene, ethylene and benzene: a comprehensive computational study of large static second hyperpolarizability), 19, 4768-4777, Phys. Chem. Chem. Phys, 2017
    22 A. Mondal, K. Hatua, S. Ghosh, B. Dey and P.K. Nandi, Lithium enhanced second hyperpolarizability of inverse sandwich compounds (M-C4X4-M; X = H, Li) of beryllium, magnesium and calcium, 1112, 46-51, Comp. and Theo. Chem, 2017
    23 K. Hatua and P.K. Nandi, Effect of alkaline earth metal at the single wall CNT mouth on the electronic structure and second hyperpolarizability, 15, 1650040 (1-14), J. Theor. Comput. Chem, 2016
    24 P. Banerjee and P.K. Nandi, Electronic structures and second hyperpolarizabilities of alkaline earth metal complexes end-capped with NA2 (A = H, Li, Na), 18, 12505-12520, Phys. Chem. Chem. Phys, 2016
    25 R. Sinha Roy and P.K. Nandi, Exploring bridging effect on first hyperpolarizability, 5, 103729-103738, RSC Adv., 2015
    26 A. Mondal, K. Hatua and P.K. Nandi, Static second hyperpolarizability of twisted ethylene: A comprehensive computational study, 14, 1550060 (1-13), J. Theor. Comput. Chem, 2015
    27 P. Banerjee and P.K. Nandi, Electronic structure and second hyperpolarizability of M(NA2)2 (M=Be,Mg,Ca; A=H,Li,Na) complexes, 637, 164-171, Chem. Phys. Lett, 2015
    28 P. K. Nandi, K. Hatua, A. K. Bansh, N. Panja and T. K. Ghanty, Structure- Property Correlation Study Through Sum-Over-State Approach, 1642, 526-529, AIP Conf. Proc, 2015
    29 K. Hatua and P.K. Nandi, Second hyperpolarizability of multimetallocenes [Cp-Mn-Cp] of Be, Mg and Ca, 14, 1550002(1-20), J. Theor. Comput. Chem, 2015
    30 K. Hatua and P.K. Nandi, Second hyperpolarizability of delta shaped disubstituted acetylene complexes of Beryllium, Magnesium and Calcium, 254, 1 - 9, J. Mol. Model, 2015
    31 K. Hatua and P.K. Nandi, Diradical character and second hyperpolarizability of multidecker inverse sandwich complexes of Mg and Ca, 628, 1 - 8, Chem. Phys. Lett., 2015
    32 K. Hatua and P.K. Nandi, Double Coned Inverse Sandwich Complexes [M-(?4-C4H4)-M?] of Gr-IA and Gr-IIA Metals: Theoretical Study of Electronic of Structure and Second Hyperpolarizability, 20, 2440-2449, J. Mol. Model, 2014
    33 K. Hatua and P.K. Nandi, Static Second Hyperpolarizability of ? Shaped Alkaline Earth Metal Complexes, 13, 1450039(1-12), J. Theor. Comput. Chem, 2014
    34 S. Goswami, S. Das, K.. Aich, P.K. Nandi, K.Ghoshal, C. K. Quah, M. Bhattacharyya, H.-K. Fun and H.A. Abdel-Aziz, A rhodamine–quinoline based chemodosimeter capable of recognising endogenous OCl - in human blood cells, 4, 24881-24886, RSC Adv., 2014
    35 S. Goswami, A. Manna, S. Paul, A.K. Das, P.K. Nandi, A.K. Maity and P. Saha, A turn on ESIPT probe for rapid and ratiometric fluorogenic detection of homocysteine and cysteine in water with live cell-imaging, 55, 490-494, Tetrahedron Letters, 2014
    36 K. Hatua and P.K. Nandi, Beryllium-Cyclobutadiene Multidecker Inverse Sandwiches: Electronic Structure and Second-Hyperpolarizability, 117, 12581 - 12589., J. Phys. Chem. A, 2013
    37 K. Hatua and P.K. Nandi, Third-order NLO Property of Beryllium-Pyridyne Complexes, 12, 1350075(1-13), J. Theor. Comput. Chem, 2013
    38 S. Goswami, A. Manna, S.Paul, A. K. Das, K. Aich and P.K. Nandi, Resonance-Assisted hydrogen bonding induced nucleophilic addition to hamper ESIPT: ratiometric detection of cyanide in aqueous media, 49, 2912-2914, Chem. Commun, 2013
    39 K. Hatua and P.K. Nandi, Interaction of Beryllium with Acceptor Hydrocarbons: Electronic structure and Second Hyperpolarizability, 12, 1350046(1-11), J. Theor. Comput. Chem, 2013
    40 A. K. Mahapatra, K. Maiti, P. Sahoo and P.K. Nandi, A new colorimetric and fluorescent bis(coumarin) methylene probe for fluoride ion detection based on the proton transfer signaling mode, 143, 349-354, Journal of Luminescence, 2013
    41 U. Saha, T. K. Si, P.K. Nandi and K. K. Mukherjea, An Amino Acid Coordinated Vanadium (IV) Complex: Synthesis, Structure, DFT Calculations and VHPO Mimicking Catalytic Bromoperoxidation of Organic Substrates, 38, 43-46, Inorganic Chemistry Communications, 2013
    42 K. Hatua and P.K. Nandi, Relationships between different-order polarizabilities and ground state dipole moment, 12, 1250099(1-25), J. Theor. Comput. Chem, 2013
    43 K. Hatua and P.K. Nandi, Theoretical study of electronic structure and third-order optical properties of beryllium-hydrocarbon complexes, 996, 82-90, Comp. and Theo. Chem, 2012
    44 A. K. Mahapatra, R. Maji, P. Sahoo, P.K. Nandi, S.K. Mukhopadhyay and A. Banik, A new colorimetric chemodosimeter for mercury ion via specific thioacetal deprotection in aqueous solution and living cells, 53, 7031-7035, Tetrahedron Letters, 2012
    45 N. Panja, T. K. Ghanty and P.K. Nandi, A Sum-Over-State Scheme of Hyperpolarizabilities and its application to spiroconjugated molecular system, 126, 323-337, Theor. Chem. Acc., 2010
    46 P. K. Nandi, N. Panja, T. K. Ghanty and Tapas Kar, Theoretical Study of the Effect of Structural Modifications on the Hyperpolarizabilities of Indigo-Derivatives, 113, 2623-2631, J. Phys. Chem. A, 2009
    47 J. Ray, N. Panja, P. K. Nandi, J. J. Martin, W. E. Jones Jr., Spectroscopic and ab initio study of an intramolecular charge transfer (ICT) rhodanine derivative, 874, 121-127, J. Mol. Struct., 2008
    48 P.K. Nandi, N. Panja and T. K. Ghanty, Hetero-cycle based isomeric chromophores with substantially varying NLO properties: A new structure-property correlation study, 112, 4844-4852, J. Phys. Chem, 2008
    49 P.K. Nandi, N. Panja and T. Kar, Hyperpolarizabilities of hetero-cycle based Chromophores: A semi-quantitative SOS scheme, 444, 366-374, Chem. Phys. Lett, 2007
    50 P.K. Nandi, K. Mandal and T. Kar, Theoretical study of static second-order nonlinear optical properties of push-pull heteroquinonoid dimmers, 760, 235-244, J. Mol. Struct. (Theochem), 2006
    51 T. Kar, N. Panja and P.K. Nandi, Electronic structure and spectroscopic properties of the two structural isomers of donor-acceptor substituted Sesquifulvalene in the gas and solution phases – A case study of sudden polarization, 110, 12684-12692, J. Phys. Chem. A, 2006
    52 P.K. Nandi, K. Mandal and T. Kar, Ab initio SCRF study of solvent effect on the nonlinear polarizabilities of different intramolecular charge-transfer molecules, 114, 200-207, Theor. Chem. Acc, 2005
    53 K. Mandal, T. Chattopadhyay, P.K. Nandi and S.P. Bhattacharyya, Theoretical study of the variation of first hyperpolarizability in a number of push-pull benzene, thiophene and trans-butadiene molecules”, Indian J. Chem, 42, 449 -459., Indian J. Chem., 2003
    54 K. Mandal, T. Kar, P.K. Nandi and S. P. Bhattacharyya, Theoretical study of the nonlinear polarizabilities in H2N and NO2 substituted chromophores containing two hetero aromatic rings, 376, 116-124, Chem. Phys. Lett, 2003
    55 P.K. Nandi, K. Mandal and T. Kar, Effect of structural changes in Sesquifulvalene on the intramolecular charge transfer and nonlinear polarizations – a theoretical study, 381, 230-238, Chem. Phys. Lett., 2003
    56 P.K. Nandi, T. Chattopadhyay and S.P. Bhattacharyya, Theoretical study of solvent modulation of the first-hyperpolarizability of PNA, DNBT and DCH, 545, 119-129, J. Mol. Struct. (Theochem), 2001
    57 P.K. Nandi, K.K. Das and S.P. Bhattacharyya, Solvent modulation of ground and excited state properties of 5-dimethyl-amino-5¢-nitro-2,2¢- bithiophene (DNBT): A case study within the framework of a scaled self consistent reaction field method, 466, 155-164, J. Mol. Struct. (Theochem), 1999
    58 P.K. Nandi, T. Kar and A. B. Sannigrahi, Effect of spin contamination in UHF wave functions on charge density-based local quantities, 362, 69-75, J. Mol. Struct. (Theochem), 1996
    59 A.B. Sannigrahi, P.K. Nandi and P.v.R. Schleyer, Ab initio study of cation-dipole interactions: proton, lithium and sodium affinities of hydrogen and alkali halides and natural orbital study of bonding, 116, 7225-7232, J. Am. Chem. Soc., 1995
    60 A.B. Sannigrahi, P.K. Nandi and T. Kar, Natural populations and charge transfer in hydrogen and alkali bihalide ions, 306, 83-85, J. Mol. Struct. (Theochem), 1994
    61 T. Kar, P.K. Nandi and A. B. Sannigrahi, Bonding in beryllium carbonyls, 220, 133-137, Chem. Phys. Lett., 1994
    62 A.B. Sannigrahi and P.K. Nandi, Atomic charge and hybridization, 10, 25-29, Chemistry Educn, 1994
    63 P.K. Nandi and A. B. Sannigrahi, The role of valence interaction in some cation molecule complexes, 307, 99-105, J. Mol. Struct. (Theochem), 1994
    64 P. K. Nandi, A. Misra and A. B. Sannigrahi, Ab initio SCF study of the nature of bonding in neutral and cationic silicon hydrides and analogous carbon compounds, 106, 315-326, Proc. Indian Acad. Sci. (Chem. Sci.), 1994
    65 S. Nath, P.K. Nandi, A.B. Sannigrahi and P.K. Chattoraj, Effect of basis sets and population analysis schemes on the calculation of group electronegativity, 279, 207-211, J. Mol. Struct. (Theochem), 1993
    66 A.B. Sannigrahi, P.K. Nandi and P. v. R. Schleyer, Ab initio theoretical study of the electronic structure, stability and bonding of dialkali halide cations, 204, 73-79, Chem. Phys. Lett., 1993
    67 A.B. Sannigrahi and P.K. Nandi, Ab initio SCF study of the nature of bonding in Si2H2 and Si2H4”, 188, 575-583, Chem. Phys. Lett, 1992
    68 A.B. Sannigrahi, P.K. Nandi, L. Behera and T. Kar, Theoretical study of multi-centre bonding using a delocalized MO approach, 276, 259-278, J. Mol. Struct. (Theochem), 1992
    69 A.B. Sannigrahi, T. Kar and P.K. Nandi, Ab initio theoretical study of the electronic structure, stability and bonding of MXY- ions (M = H, Li, Na; X, Y = F, Cl), 198, 63-73, Chem. Phys. Lett, 1992
    70 P.K. Chattoraj, P.K. Nandi and A.B. Sannigrahi, Improved hardness parameters for molecules, 103, 583-589, Proc. Indian Acad. Sci. (Chem. Sci.), 1991
    71 L. Behera, T. Kar, P.K. Nandi and A.B. Sannigrahi, A closer look into the causes of discrepancy between Lowdin and Mulliken atomic charges, 236, 15-21, J. Mol. Struct. (Theochem), 1991

    Created: 23 November 2019