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List of Publications

Edited Books / Special Issues :

  1. J. Chem. Sci., Special Issue on “Chemical Reactivity”, Vol. 117  , No. 5 , September 2005.

  2. Chemical Reactivity Theory: A Density Functional View, Taylor & Francis/CRC Press, Florida, 2009.

  3. Aromaticity and Metal Clusters, Taylor & Francis/CRC Press, Florida, 2010.

  4. J. Mol. Struc. (Theochem), Special Issue on, “Conceptual aspects of electron densities and density functionals”, 2010 with Prof. A.J.Thakkar.

  5. Quantum Trajectories, Taylor & Francis/CRC Press, Florida, 2010.

  6. Series Editor, Book Series on “Atoms, Molecules, and Clusters: Structure, Reactivity, and Dynamics”, Taylor & Francis/CRC Press, Florida.

  7. Two volume series on "Concepts and Methods in Modern Theoretical Chemistry, Volume I: Electronic Structure and Reactivity; Volume II: Statistical Mechanics" Taylor & Francis/CRC Press, Florida, 2013.

  8. Ind. J. Chem. Part A, Special Issue on, “Chemical Reactivity Theory”, 2014, in the honor of Professor Swapan Kumar Ghosh on his sixty-fifth birth anniversary.

Google Scholar Citation

List of Publication (by Year):

2017

  1. R. Saha, S. Pan, G. Frenking, P. K. Chattaraj and G. Merino "The Strongest CO Binding and the Largest C-O Stretching Frequency" Phys. Chem. Chem. Phys., (2017) 19, 2286-2293.

  2. S. Pan, R. Saha, A. Gupta and P. K. Chattaraj "Modeling of 1-D Nanowires and Analyzing Their Hydrogen and Noble Gas Binding Ability" J. Chem. Sci., (2017) (Invited article, Special Issue in honor of the late Prof. Charusita Chakravarty)

  3. S. Pan, R. Saha, E. Osorio, P. K. Chattaraj, G. Frenking and G. Merino "Ligand Supported E3 Clusters (E = Si ‐ Sn)" Chem. Eur. J., (2017) 23, 7463 –7473. Cover article. Also considered as a "Very important paper".

  4. R. Saha, S. Kar, S. Pan, G. Martínez-Guajardo, G. Merino and P. K. Chattaraj "A Spinning Umbrella: Carbon Monoxide and Dinitrogen Bound MB12– Clusters (M = Co, Rh, Ir)" J. Phys. Chem. A, (2017) 121, 2971–2979.

  5. R. Saha, S. Pan and P. K. Chattaraj "NgMCp+: Noble Gas Bound Half-Sandwich Complexes (Ng = He-Rn, M = Be-Ba, Cp = η5-C5H5)" J. Phys. Chem. A, (2017) 121, 3526–3539.

  6. G. Jana, S. Pan and P. K. Chattaraj "Binding of Small Gas Molecules by Metal–Bipyridyl Monocationic Complexes (Metal = Cu, Ag, Au) and Possible Bond Activations Therein" J. Phys. Chem. A, (2017) 121, 3803–3817.

  7. M. Homray, A. Misra and P. K. Chattaraj "Aromaticity in the light of magnetic criterion" Curr. Org. Chem. (2017) 21, 1. (Special Issue on “Sustainable Organic and Hybrid Nanomaterials: From Structure to Functions”)

  8. D. Chakraborty, R. Das and P. K. Chattaraj "Does Confinement Always Lead to Thermodynamically and/or Kinetically Favorable Reactions ?: A Case Study using Diels-Alder Reactions within ExBox+4 and CB[7]" ChemPhysChem, (2017) 18, 2162-2170. (Considered by the Editor as one of the best manuscripts in the issue and is published as a cover (front) article)

  9. D. Yu, C. Rong, T. Lu, P. K. Chattaraj, F. De Proft and S. Liu "Aromaticity and antiaromaticity of substituted fulvene derivatives: Perspective from information-theoretic approach in density functional reactivity theory" Phys. Chem. Chem. Phys., (2017) 19,18635-18645.

  10. M. Ghara and P. K. Chattaraj "Bonding and Reactivity in RB-AsR systems (R= H, F, OH, CH3, CMe3, CF3, SiF3 and BO): Substituent Effects" Acta Physico-Chimica Sinica, (2017) DOI: 10.3866/PKU.WHXB201707131. (Invited article, Special Issue on "Chemical Concepts from Density Functional Theory")

  11. G. Jana, S. Pan, G. Merinoand P. K. Chattaraj "MNgCCH (M = Cu, Ag, Au; Ng = Xe, Rn): The First Set of Compounds with M-Ng-C Bonding Motif" J. Phys. Chem. A, (2017) 121, 6491-6499.

  12. D. Chakraborty, R. Das and P. K. Chattaraj "Change in Optoelectronic Properties of ExBox+4 on Functionalization and Guest Encapsulation" Phys. Chem. Chem. Phys., (2017) 19, 23373-23385.

  13. S. Pan, G. Jana, A. Gupta, G. Merino and P. K. Chattaraj "Endohedral Gas Adsorption by Cucurbit[7]uril: A Theoretical Study" Phys. Chem. Chem. Phys., (2017) DOI: 10.1039/C7CP03984K.

  14. D. Chakraborty and P. K. Chattaraj "Effect of Functionalization of Boron Nitride Flakes by Main Group Metal Clusters on their Optoelectronic Properties" J. Phys. Condens. Matter, (2017) DOI: 10.1088/1361-648X/aa8651.

  15. R. Saha, B. Mandal and P. K. Chattaraj "HNgBeF3 (Ng = Ar - Rn): Superhalogen Supported Noble Gas Insertion Compounds" Int. J. Quantum Chem. (2017) DOI: 10.1002/qua.25499.

  16. R. Miranda-Quintana, P. K. Chattaraj and P. Ayers "Finite temperature grand canonical ensemble study of the minimum electrophilicity principle" J. Chem. Phys. (2017)

  17. D. Chakraborty and P. K. Chattaraj "Reactions Involving Some Gas Molecules through Sequestration on Al12Be Cluster: An Electron Density Based Study" J. Comp. Chem., (2017)

  18. D. Chakraborty and P. K. Chattaraj "Confinement Induced Thermodynamic and Kinetic Facilitation of Some Diels-Alder Reactions Inside a CB[7] Cavitand" J. Comp. Chem., (2017)

  19. D. Chakraborty and P. K. Chattaraj "Host-Guest Interactions between Octa Acid and Cations/Nucleobases" J. Comp. Chem., (2017)

  20. S. Kar and P. K. Chattaraj "Tunneling and Quantum Localization in Chaos-driven Symmetric Triple Well Potential: An Approach using Quantum Theory of Motion" Int. J. Quantum Chem. (2017)

 

2016

  1. S. Pan, D. Moreno, S. Ghosh, G. Merino, and P. K. Chattaraj, "Structure and Stability of Noble Gas bound EX3+ Compounds (E = C, Ge, Sn, Pb; X = H, F, Cl, Br)" J. Comp. Chem., (2016), 37, 226–236. (Special issue in memory of Late Paul von Ragué Schleyer),

  2. A. Vargas-Caamal, S. Pan, F. Ortiz-Chi, J. L. Cabellos, R. A. Boto, J. Contreras-Garcia, A. Restrepo, P. K. Chattaraj and G. Merino "How Strong are the Metallocene-Metallocene Interactions? Case of Ferrocene, Ruthenocene, and Osmocene", Phys. Chem. Chem. Phys., (2016) 18, 550-556.

  3. S. Pan, R. Saha, S. Mandal and P. K. Chattaraj "σ-Aromatic cyclic M3+ (M = Cu, Ag, Au) clusters and their complexation with dimethyl imidazol-2-ylidene, pyridine, isoxazole, furan, noble gases and carbon monoxide" Phys. Chem. Chem. Phys., (2016) 18, 11661-11676. (Invited article, Special Issue on "Electron delocalization and aromaticity: 150 years of the Kekulé benzene structure")

  4. S. Mandal, S. Nandi, A. Anoop and P. K. Chattaraj "Viability of Aromatic All-Pnictogen Anions" Phys. Chem. Chem. Phys., (2016) 18, 11738--11745. (Invited article, Special Issue on "Electron delocalization and aromaticity: 150 years of the Kekulé benzene structure")

  5. S. Pan, R. Saha, A. Kumar, A. Gupta, G. Merino, and P. K. Chattaraj "A Noble Interaction: An Assessment of Noble Gas Binding Ability of Metal Oxides (Metal = Cu, Ag, Au)" Int. J. Quantum Chem., (2016) 116, 1016–1024 (as cover article).

  6. L. Liu, D. Moreno, E. Osorio, A. Castro, S. Pan, P. K. Chattaraj, T. Heine and G. Merino "Structure and Bonding of IrB12-: Converting a Rigid Boron B12 Platelet to a Wankel Motor" RSC Adv., (2016) 6, 27177–27182.

  7. D. Chakraborty, S. Pan and P. K. Chattaraj "Encapsulation of small gas molecules and rare gas atoms inside the octa acid cavitand" Theor. Chem. Acc., (2016) 135, 119. (Special Issue on the occasion of the 60th birth anniversary of Professor Alberto Vela)

  8. S. Kar and P. K. Chattaraj "Solution of the “Classical” Schrödinger equation for a driven symmetric triple well: A comparison with its classical counterpart" Int. J. Quantum Chem., (2016) 116, 1224–1243.

  9.  M. Ghara. S. Pan, A. Kumar, G. Merino and P. K. Chattaraj "Structure, Stability, and Nature of Bonding in Carbon Monoxide bound EX3+ Complexes (E = Group 14 element; X = H, F, Cl, Br, I)" J. Comp. Chem., (2016) 37, 2202–2211.

  10. D. Chakraborty and P. K. Chattaraj "Optical Response and Gas Sequestration Properties of Metal Cluster Supported Graphene Nanoflakes" Phys. Chem. Chem. Phys., (2016) 18, 18811-18827.

  11.  M. Ghara. S. Pan, A. Kumar, J. Deb, U Sarkar and P. K. Chattaraj "A computational study on structure, stability and bonding in Noble Gas bound metal Nitrates, Sulfates and Carbonates (Metal = Cu, Ag, Au)" J. Chem. Sci., (2016) 128, 1537-1548. (Invited article, Special Issue on "Chemical Bonding")

  12. S. Pan, R. Saha, S. Mandal, S. Mondal, A. Gupta, H. M. Fernández, G. Merino and P. K. Chattaraj "Selectivity in Gas Adsorption by Molecular Cucurbit[6]uril" J. Phys. Chem. C, (2016) 120, 13911–13921.

  13. R. Saha, S. Pan, S. Mandal, M. Orozco, G. Merino and P. K. Chattaraj "Noble gas supported B3+ cluster: formation of strong covalent noble gas–boron bonds" RSC Adv., (2016) 6, 78611-78620.

  14. A. Ghosh, S. Mandal, P. K. Chattaraj and P. Banerjee "Ring Expansion of Donor–Acceptor Cyclopropane via Substituent Controlled Selective N-transfer of Oxaziridine: Synthetic and Mechanistic Insights." Org. Lett., (2016) 18, 4940-4943.

  15. S. Pan, M. Ghara. S. Ghosh and P. K. Chattaraj "Noble Gas Bound Beryllium Chromate and Beryllium Hydrogen Phosphate: A Comparison with Noble Gas Bound Beryllium Oxide." RSC Adv., (2016) 6, 92786-92794.

  16. D. Chakraborty and P. K. Chattaraj "Possible Sequestration of Polar Gas Molecules by Superhalogen Supported Aluminium Nitride Nanoflakes" J. Mol. Model., (2016) 22, 271. (Invited article, Special Issue in honor of Henry Chermette)

  17. G. Jana, R. Saha, S. Pan, A. Kumar, G. Merino and P. K. Chattaraj "Noble Gas Binding Ability of Metal-bipyridine Monocationic Complexes (Metal = Cu, Ag, Au): A Computational Study" ChemistrySelect, (2016) 18, 5842-5849.

  18. R. Saha, S. Pan, and P. K. Chattaraj, "Statistical Significance of the Maximum Hardness Principle Applied to Some Selected Chemical Reactions" Molecules, (2016) 21, 1477. (Invited article, Special Issue on "Density Functional Theory and Reactivity Indices: Applications in Organic Chemical Reactivity")

  19. D. Chakraborty and P. K. Chattaraj "Sequestration and Activation of Small Gas Molecules on BN-Flakes and the Effect of Various Metal Oxide Molecules therein" J. Phys. Chem. C, (2016) 120, 27782−27799.

2015

  1. S. Pan, A. Gupta, S. Mandal, D. Moreno, G. Merino, and P. K. Chattaraj, "Metastable behavior of Noble Gas inserted Tin and Lead Fluorides" Phys. Chem. Chem. Phys., (2015) 17, 972.

  2. M. Khatua, U. Sarkar, and P. K. Chattaraj, "Reactivity Dynamics of a Confined Molecule in Presence of an External Magnetic Field" Int. J. Quantum Chem. (2015) 115, 144.

  3. D. Chakraborty, and P. K. Chattaraj, "Confinement induced binding in noble gas atoms within a BN-doped carbon nanotube" Chem. Phys. Lett. (2015) 621, 29.

  4. T. Goswami, S. Paul, S. Mandal, A. Misra, A. Anoop, and P. K. Chattaraj, "Unique Bonding Pattern and Resulting Bond Stretch Isomerism in Be32-" Int. J. Quantum Chem. (2015) 115, 426.

  5. C. Rong, T. Lu, P. W. Ayers, Pratim K. Chattaraj, and Shubin Liu, "Scaling properties of information-theoretic quantities in density functional reactivity theory" Phys. Chem. Chem. Phys. (2015) 17, 4977.

  6. D. Chakraborty, and P. K. Chattaraj, "In Quest of a Superhalogen Supported Covalent Bond Involving a Noble Gas Atom" J. Phys. Chem. A, (2015) 119, 3064.

  7. S. Pan, R. Saha, and P. K. Chattaraj, "Exploring the Nature of Silicon-Noble Gas Bonds in H3SiNgNSi and HSiNgNSi Compounds (Ng = Xe, Rn)" Int. J. Mol. Sci., (2015) 16, 6402.

  8. G. Martínez-Guajardo, J. L. Cabellos, A. Díaz-Celaya, S. Pan, R. Islas, P. K. Chattaraj, T. Heine, and G. Merino, "Dynamical behavior of Borospherene: A Nanobubble" Sci. Rep., (2015), 5, 11287.

  9. S. Pan, S. Mandal, and P. K. Chattaraj, "Cucurbit[6]uril: A Possible Host for Noble Gas Atoms" J. Phys. Chem. B, (2015) 119, 10962. (This article is a part of the Biman Bagchi Festschrift special issue)

  10. D. Chakraborty, S. Kar, and P. K. Chattaraj, "Orbital Free DFT versus Single Density Equation: A Perspective through Quantum Domain Behavior of a Classically Chaotic System" Phys. Chem. Chem. Phys., (2015) 17, 31516-31529.

  11. D. Chakraborty, and P. K. Chattaraj,"Interaction of BN- and BP- doped Graphene Nanoflakes with Some Representative Neutral Molecules and Anions" Mol. Phys., (2015) 113, 2916. (Invited article in the honour of Professor Sourav Pal on his sixtieth birth anniversary)

  12. R. Saha, S. Pan, and P. K. Chattaraj, "A Comparative Study on the Noble Gas binding ability of BeX Clusters (X = SO4, CO3, O)" J. Phys. Chem. A, (2015) 119, 6746.

  13. S. Mondal, S. Pan, D. Deb, S. Giri, S. Duley, S. Radenković, D. L. Cooper, P. Bultinck, A. Anoop, M. Bhattacharjee, and P. K. Chattaraj “Three-dimensional networks containing rectangular Sr4 and Ba4 units: Synthesis, structure, bonding and potential application for Ne gas separation” Int. J. Quantum Chem., (2015) 115, 1501. (as cover article).

  14. S. Pan, R. Saha, and P. K. Chattaraj, “On the Stability of Noble Gas bound 1-Tris(pyrazolyl)borate Beryllium and Magnesium Complexes” New J. Chem., (2015) 39, 6778.

  15. A. Morales-Bayuelo,   S. Pan,   J. Caballero and   P. K. Chattaraj "Analyzing Torquoselectivity in Electrocyclic Ring Opening Reactions of trans-3,4-Dimethylcyclobutene and 3-Formylcyclobutene through Electronic Structure Principles" Phys. Chem. Chem. Phys., (2015) 17, 23104.

  16. S. Pan, A. Gupta, R. Saha, G. Merino and P. K. Chattaraj  "A Coupled-Cluster Study on the Noble Gas binding Ability of Metal Cyanides versus Metal Halides (Metal = Cu, Ag, Au)" J. Comp. Chem., (2015) 36, 2168. 

  17. S. Mondal, M. Ghara, and P. K. Chattaraj "Hydrogen Trapping Potential of (HF)m (m=1-8) and (H2O)n (n=1-10) Clusters", Comp. Theor. Chem. (2015) 1071, 18.

  18. S. Kar, R. Carbó-Dorca and P. K. Chattaraj "Fermi accelerator: A new insight from quantum theory of motion", Int. J. Quant. Chem., (2015) 115, 1738.

 

2014

  1. B. Annaraj, S. Pan, M. A. Neelakantan, and P. K. Chattaraj "DFT Study on the Ground State and Excited State Intramolecular Proton Transfer of Propargyl Arm Containing Schiff Bases in Solution and Gas Phases" Comput. Theor. Chem. (2014) 1028, 19.

  2. S. Pan, D. Moreno, J. L. Cabellos, J. Romero, A. Reyes, G. Merino, and P. K. Chattaraj "In quest of Strong Be-Ng Bonds among the Neutral Ng-Be Complexes" J. Phys. Chem. A, (2014) 118, 487. (Published as a cover article.) Considered by the Editor as one of the top-cited and/or top accessed papers in JPC A, B, C/JPCL from India (2012-16). This paper is included in a Special Virtual Issue published by ACS.

  3. M. Khatua, U. Sarkar, and P. K. Chattaraj "Reactivity Dynamics of Confined Atoms in the Presence of an External Magnetic Field" Eur. Phys. J. D, (2014) 68, 22.

  4. S. Mondal, and P. K. Chattaraj, "Stability and structural dynamics of Be32- clusters" Chem. Phys. Lett. (2014) 593, 128. (The Editor has considered this paper to be a significant contribution to the field)

  5. S. Pan, A. Gupta, D. R. Roy, R. K. Sharma, V. Subramanian, A. Mitra, and P. K. Chattaraj, "Application of Conceptual Density Functional Theory in Developing QSAR Models and Their Usefulness in the Prediction of Biological Activity and Toxicity of Molecules" in  "Chemometrics Applications and Research: QSAR in Medicinal Chemistry" Eds. P. R. Duchowicz, P. M. Sivakumar, A. Mercader, Apple Academic Press, worldwide distributed by CRC Press, a Taylor & Francis Group, (2014) (in press).

  6. R. Das and P. K. Chattaraj, "Guest-Host Interaction in an Aza Crown Analogue" Int. J. Quantum Chem. (2014) 114, 708. 

  7. M. Khatua, S. Pan, and P. K. Chattaraj, "Confinement Induced Binding of Noble Gas Atoms" J. Chem. Phys. (2014) 140, 164306.

  8. D. Chakraborty, and P. K. Chattaraj, "Quantum Equivalence of a Driven Triple-well Van der Pol Oscillator: A QTM Study" Chem. Phys. (2014) 438, 7.

  9. D. Moreno, S. Pan, G. Martínez-Guajardo, L. L. Zeonjuk, R. Islas, E. Osorio, P. K Chattaraj, T. Heine, G. Merino, "B182-: A Quasi-Planar Bowl Member of the Wankel Motor Family" Chem. Commun. (2014) 50, 8140.

  10. S. Pan, D. Moreno, J. L. Cabellos, G. Merino, and P. K. Chattaraj, "An ab Initio Study on the Stability of NgnBe2N2, NgnBe3N2, and NgBeSiN2 Clusters (Ng=He-Rn)" ChemPhysChem (2014) 15, 2618.

  11. R. Das, J.-L. Vigneresse and P. K. Chattaraj, "Chemical Reactivity through Structure-Stability Landscape" Int. J. Quantum Chem. (2014) 114, 1421. (Published as a cover article.)

  12. J. M. Azpiroz, R. Islas, D. Moreno, M. A Fernández Herrera, S. Pan, P. K. Chattaraj, G. Martínez-Guajardo, J. M. Ugalde, and G. Merino,"Carbo-Cages: A Computational Study" J. Org. Chem. (2014) 79, 5463.

  13. P. K. Chattaraj, and D. R. Roy, “Conceptual Density Functional Theory of Chemical Reactivity” in the ebook entitled “Advances in Mathematical Chemistry and Applications, Vol. 1”, S. C. Basak, G. Restrepo, J. L. Villaveces (Eds.), Bentham Science Publishers, Sharjah, UAE, 2014.

  14. C. Rong, T. Lu, P. K. Chattaraj, and S. Liu, "On the Relationship among Ghosh-Berkowitz-Parr Entropy, Shannon Entropy and Fisher Information" Ind. J. Chem., Sect. A, (2014) 53A, 970. (Special issue in the honor of Professor Swapan Kumar Ghosh on his sixty-fifth birth anniversary)

  15. R. Das and P. K. Chattaraj, "Gas Storage Potential of ExBox4+ and its Li-decorated derivative" Phys. Chem. Chem. Phys., 2014, 16, 21964. (Published as a cover article.)

  16. S. Pan, D. Moreno, G. Merino, and P. K. Chattaraj, "Stability of the Noble Gas bound SiH3+ Clusters" ChemPhysChem (2014) 15, 3554.

  17. R. Das, A. Chakraborty, S. Pan, and P. K. Chattaraj, ‘A conceptual DFT approach towards all-metal aromaticity and hydrogen storage’ in ‘Handbook of Hydrogen Energy Vol. 2 Hydrogen storage, transmission, transportation and infrastructure’ R. Gupta, A. Basile, N. Veziroglu, Rob Sitton (Eds.) Woodhead Publishing (2014) (in press).

  18. M. Khatua, S. Pan, and P. K. Chattaraj, "Movement of Ng2 Molecules Confined in a C60 Cage: An ab Initio Molecular Dynamics Study" Chem. Phys. Lett., (2014) 610-611, 351. (The Editor has considered this paper to be a significant contribution to the field)

  19. S. Mondal, and P. K. Chattaraj, "Noble Gas Encapsulation: Clathrate Hydrates and their HF Doped Analogues" Phys. Chem. Chem. Phys., (2014) 16, 17943.

  20. S. Jalife, M. Audiffred, R. Islas, S. Escalante, S. Pan, P. K. Chattaraj, and G. Merino, "The inorganic analogues of carbo-benzene" Chem. Phys. Lett. (2014) 610-611, 209. (The Editor has considered this paper to be a significant contribution to the field)

  21. S. Pan, A. Gupta, V. Subramanian, and P. K. Chattaraj, "Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory based Reactivity Descriptors" in "Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment" K. Roy (Ed.) IGI Global publisher, (2014) (in press).

  22. J.-L. Vigneresse, L. Truche, and P. K. Chattaraj, "Metals (copper) segregation in magmas" Lithos, (2014) 208-209, 462.

  23. R. Das and P. K. Chattaraj, "Host-Guest Interactions in ExBox4+"ChemPhysChem (2014) 15, 4108.

  24. M. Khatua, S. Pan, and P. K. Chattaraj, "Confinement of (HF)2 in Cn (n=60, 70, 80, 90) Cages" Chem. Phys. Lett. (2014) 616-617, 49. (The Editor has considered this paper to be a significant contribution to the field)

  25. S. Sengupta, M. Khatua, and P. K. Chattaraj, "Bohmian trajectory from the "classical" Schrödinger equation" Chaos, (2014) 24, 043123.

 

 

2013

  1. S. Mondal, S. Ghosh, and P. K. Chattaraj, " A Molecular Dynamics Study on SI Hydrogen Hydrate" J. Mol. Model, (2013) 19, 2785. (Special Issue of the Journal of Molecular Modeling dedicated to Peter Politzer)

  2. S. Pan, M. Contreras, J. Romero, A. Reyes, G. Merino, and P. K. Chattaraj, "C5Li7+ and O2Li5+ as Noble Gas Trapping Agents" Chem. Eur. J. (2013) 19, 2322.

  3. A. Chakraborty, S. Pan and P. K. Chattaraj, Biological Activity and Toxicity: A Conceptual DFT Approach in "Structure and Bonding", eds. M. V. Putz and D. Michael P. Mingos, (2013) 150, 143.

  4. K. Gupta, S. Giri and P. K. Chattaraj. "Charge based DFT Descriptors for Diels-Alder Reactions" J. Phys. Org. Chem. (2013) 26, 187.

  5. M. Khatua, D. Chakraborty, and P. K. Chattaraj, "Density Dynamics in Some Quantum Systems" Int. J. Quantum Chem. (2013) 113, 1747. (Published as a cover article.)

  6. A. Chakraborty, R. Das, and P. K. Chattaraj, "Equalization Principles in Chemistry" ed. T. Chakraborty, (2013) Apple Academic Press distributed by CRC Press, a Taylor & Francis Group.

  7. R. Das, S.  Bandaru, V. C D'mello and P. K. Chattaraj, "Effect of Microsolvation on Hydrogen Trapping Potential of Metal Ions" Chem. Phys. (2013) 415, 256.

  8. S. Pan, M. Solà, and P. K. Chattaraj, "On the Validity of the Maximum Hardness Principle and the Minimum Electrophilicity Principle during Chemical Reactions", J. Phys. Chem. A, (2013) 117 (8),1843. Considered by the Editor as one of the top-cited and/or top accessed papers in JPC A, B, C/JPCL from India (2012-16). This paper is included in a Special Virtual Issue published by ACS.

  9. S. Pan, and P. K. Chattaraj, "Favorable Direction in a Chemical Reaction through the Maximum Hardness Principle", J. Mex. Chem. Soc., (2013) 57, 23.

  10. M. Khatua, and P. K. Chattaraj,"Molecular Reactivity Dynamics in a Confined Environment" Phys. Chem. Chem. Phys. (2013) 15, 5588.

  11. S. Mondal, K. Srinivasu, S. Ghosh, and P. K. Chattaraj, "Isomers of C12N12 as Potential Hydrogen Storage Materials and the Effect of the Electric Field Therein" RSC Advances (2013) 3, 6991.

  12. A. Chakraborty, S. Mondal, and P. K. Chattaraj, "Conceptual DFT and Chemical Reactivity" in "Theoretical and Computational Advances: From Atoms to Molecules to Materials" ed. D. Kumar, (2013) (in press).

  13. S. Pan, S. Jalife, M. Kumar, V. Subramanian, G. Merino, and P. K. Chattaraj, "Structure and Stability of (NG)nCN3Be3+ Clusters and Comparison with (NG)BeY0/+ (Ng=Noble Gas and Y=O, S, Se, Te)" ChemPhysChem (2013) 14, 2511.

  14. R. Das, A. Chakraborty, S. Pan, and P. K. Chattaraj,"Aromaticity in Polyacenes and Their Structural Analogues" Curr. Org. Chem. (2013) 17 (2013) 2831.. (Special and Thematic Issue on “Polycyclic Aromatic Hydrocarbons: From Structure to Chemical Reactivity to Biological Activity”)

  15. M. V. Putz, and P. K. Chattaraj, "Electrophilicity Kernel and its Hierarchy through Softness in Conceptual Density Functional Theory" Int. J. Quantum Chem. (2013) 113, 2163.

  16. S. Pan, S. Mondal, and P. K. Chattaraj, "Cucurbiturils as Promising Hydrogen Storage Materials: A Case Study of Cucurbit[7]uril" New J. Chem. (2013) 37, 2492.

  17. S. Mondal, S. Giri, and P. K. Chattaraj, "Possibility of Having HF Doped Hydrogen Hydrates" J Phys. Chem C, (2013), 117, 11625.

  18. J. Gazquez, A. Vela, and P. K. Chattaraj, "Local hardness equalization and the principle of maximum hardness" J. Chem. Phys. (2013) 138, 214103.

  19. S. Mondal, S. Giri, and P. K. Chattaraj, "Methane Hydrates and their HF Doped Analogues" Chem. Phys. Lett. (2013) 578, 110. (The Editor has considered this paper to be a significant contribution to the field)

  20. S. Pan, S. Jalife, J. Romero, A. Reyes, G. Merino, and P. K. Chattaraj, "Attractive Xe-Li Interaction in Li-Decorated Clusters" Comput. Theor. Chem. (2013) 1021, 62. (Special issue on Clusters: From Dimers to Nanoparticles)

  21. S. Paul, T. Goswami, A. Misra, and P. K. Chattaraj "Concurrent loss of aromaticity and onset of superexchange in Mg3Na2 with an increasing Na - Mg3 distance" Theo. Chem. Acc., (2013) 132, 1391.

  22. T. Mitra, J. Das, M. Maji, R. Das, P. K. Chattaraj, M. Bhattacharjee and A. Basak "A One-pot Garratt-Braverman Cyclization and Scholl Oxidation Route to Acene-Helicene Hybrids" RSC Advances (2013) 3, 19844.

  23. R. Das, J. L. Vigneresse, and P. K. Chattaraj "Redox and Lewis acid-base activities through an electronegativity-hardness landscape diagram" J. Mol. Model. (2013) 19, 4857.

 

2012

  1. S. Bandaru, A. Chakraborty, S. Giri and P. K. Chattaraj "Towards Analyzing Some Neutral and Cationic Boron - Lithium Clusters (BxLiy x = 2 - 6; y = 1, 2) as Effective Hydrogen Storage Materials: A Conceptual Density Functional Study" Int. J. Quantum Chem. (2012) 112, 695.

  2. A. Chakraborty, S. Duley, S. Giri and P. K. Chattaraj, An Understanding of the Origin of Chemical Reactivity from a Conceptual DFT approach” in “A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences ed. N. Sukumar, John Willey, (2012) ISBN: 978-0-470-76900-3.

  3. J. L. Vigneresse, S. Duley, P. K. Chattaraj,, Fitness Landscapes in Natural Rock System Evolution: A Conceptual DFT Treatment J. Chem. Sci. (2012) 124, 29. (Invited article, N. Sathyamurthy Special issue)

  4. P. K. Chattaraj, R. Das, S. Duley and J. L. Vigneresse, Structure-Stability Diagrams and Stability-Reactivity Landscapes: A Conceptual DFT Study Theo. Chem. Acc., (2012) 131, 1089. (Invited article, E. D. Jemmis Special issue)

  5. S. Sengupta, M. Khatua, and P. K. Chattaraj, A Quantum Potential Based Density Functional Treatment of the Quantum Signature of Classical Nonintegrability in “Theoretical and Computational Developments in Modern Density Functional Theory” ed. Amlan K. Roy, Nova Science Publishers, NY, USA. (2012) ISBN: 978-1-61942-779-2.

  6. S. Pan, S. Giri and P. K. Chattaraj, A Computational study on the hydrogen adsorption capacity of various lithium-doped boron hydrides, J. Comp. Chem. (2012) 33, 425.

  7. K, Srinivasu, S. Ghosh, R. Das; S. Giri, P. K. Chattaraj, Theoretical investigation of hydrogen adsorption in all-metal aromatic clusters, RSC Advances, (2012) 2, 2914.

  8. A. Chakraborty, S. Duley and P. K. Chattaraj, Hydrogen storage: An overview with current insights based on a conceptual DFT approach, Indian J.  Chem.(2012) 51A, 226. (Special issue on “Perspectives and Challenges”)

  9. P.  K. Chattaraj, S. Giri, and S. Duley, Comments on Ruling out any electrophilicity equalization principle, J. Phys. Chem. A, (2012) 116, 790.

  10. U. Sarkar, M. Khatua and P. K. Chattaraj, A tug-of-war between electronic excitation and confinement in a dynamical context, Phys. Chem. Chem. Phys. (2012) 14, 1716.

  11. P. Geerlings, P. W. Ayers, A. Toro-Labbé, P. K. Chattaraj, and F. De Proft, The Woodward-Hoffmann rules reinterpreted by conceptual density functional theory, Acc. Chem. Res. (2012) 45 (5), 683.

  12. P. K. Chattaraj, S. Duley, L. R. Domingo, Understanding Local Electrophilicity/Nucleophilicity Activation through a Single Reactivity Difference Index”, Org. Biomol. Chem. (2012) 10, 2855.

  13. R. Vijayaraj, M. L. V. Devi, V. Subramanian, P. K. Chattaraj, 3D-QSAR Studies on the Inhibitory Activity of Trimethoprim Analogues against Escherichia coli Dihydrofolate Reductase,Chem. Biol. Drug Design. (2012) 79, 935.

  14. S. Pan, S. Banerjee and P. K. Chattaraj, Role of Lithium Decoration on Hydrogen Storage, J. Mex. Chem. Soc. (2012) 56, 229 (Invited article Professor Jose Luis Gazquez Special Issue).

  15. R. Das, P. K. Chattaraj, A (T–P) Phase Diagram of Hydrogen Storage on (N4C3H)6Li6J. Phys. Chem. A, (2012) 116 (12), 3259.

  16. G. Roymahapatra, S. M. Mandal, W. F. Porto, T. Samanta, S. Giri, J. Dinda, O. L. Franco, P. K. Chattaraj Pyrazine functionalized Ag(I) and Au(I)-NHC complexes are potential antibacterial agentsCurrent Medicinal Chemistry (2012) 19 (24), 4184.

  17. G. Roymahapatra, S. Giri, A. A. Danopoulos, P. K. Chattaraj, A. Mahapatra, V. Bertolasi, J. Dinda, "Pd(II)–N-heterocyclic carbene complexes of 2,6-bis{N-methyl-(imidazolium/benzimidazolium)}pyrazinechloride: Synthesis, structure, catalysis and theoretical studies" Inorganica Chimica Acta (2012) 383, 83.

  18. S. Pan, G. Merino and P. K. Chattaraj, Hydrogen Trapping Potential of Some Li - doped Star-like Clusters and Super-alkali Systems Phys. Chem. Chem. Phys.,(2012) 14, 10345.

  19. A. Chakraborty, S. Bandaru, R. Das, S. Duley, S. Giri, K. Goswami, S. Mondal, S. Pan, S. Sen and P. K. Chattaraj, Some novel molecular frameworks involving representative elements Phys. Chem. Chem. Phys., (2012) 14, 14784. (Published as a cover article.)

  20. S. Pan, A. Chakraborty and P. K. Chattaraj, “Modeling of Molecular Materials for Hydrogen Storage Applications : A Theorist's Perspective” in “Application of Nanomaterials” ed. J.N. Govil, (2012), Studium Press LLC, USA.

  21. D. Deb, S. Duley, S. Radenković, P. Bultinck, P.K. Chattaraj and M. Bhattacharjee, "Heterotrimetallic Compounds Containing Mo-M-Li [M = K, Rb and Cs] Clusters: Synthesis, Structure, Bonding, Aromaticity and Theoretical Investigations of Li2M2 [M = K and Rb] and Cs4 Rings" Phys. Chem. Chem. Phys., (2012) 14, 15579.

  22. A. Chakraborty, S. Pan and P. K. Chattaraj, "All-Metal Aromaticity and Conceptual DFT" in ‘Collections’ on ‘Recent Advances in Chemical Sciences’ in the memory of Acharya Prafulla Chandra Ray, published by Department of Chemistry, university of Burdwan (2012).

  23. S. Kumar, G. Mani, S. Mondal, and P. K. Chattaraj "Pyrrole-Based New Diphosphines: Pd and Ni Complexes Bearing the PNP Pincer Ligand" Inorg. Chem., (2012) 51, 12527.

  24. S. Mondal, A. Chakraborty, S. Pan and P. K. Chattaraj, “Designing of some novel molecular templates suitable for hydrogen storage applications: A Theoretical approach” in "Nanoscience & Computational Chemistry: Research Progress" (2012) Eds. E. A. Castro, A. K. Haghi, Andrew Mercader CRC Press, a Taylor & Francis Group.

  25. S. Giri, A. Chakraborty, S. Duley, G. Merino, V. Subramanian and P. K. Chattaraj, "Analysis of the Structure, Bonding, Aromaticity and Existence of Possible Bond-Stretch Isomerism in Trigonal Anionic Metal Clusters, X3– (X = Be, Mg, Ca)", ICCMSE 2009, AIP Conf. Proc. 1504, (2012) pp. 160-166; doi: http://dx.doi.org/10.1063/1.4771711.

 

2011

  1. P. K. Chattaraj, R. Das, S. Duley and S. Giri, “Aromaticity and Conceptual Density Functional Theory in Chemical Modelling: Applications and Theory, (2011) 8, 45.

  2. P. K. Chattaraj, S. Bandaru and S. Mondal, “Hydrogen Storage in Clathrate Hydrates” J. Phys. Chem. A (2011) 115, 187.

  3. A. Gupta, A. Chakraborty, S. Giri, V. Subramanian, P. K. Chattaraj, Toxicity of halogen, sulfur and chlorinated aromatic compounds:A quantitative structure toxicity relationship (QSTR) based study Int. J. Chemoinformatics Chem. Eng. (2011) 1, 61.

  4. P. K. Chattaraj, S. Giri and S. Duley, "Perennial Review: Update 2 of Chem. Rev. (2006), 106, 2065 ": Chem. Rev., (2011) 111, PR43. (Published as a cover article.)

  5. A. Chakraborty, R. Das, S. Giri and P. K. Chattaraj, Net Reactivity Index J. Phys. Org. Chem. (2011) 24, 854.

  6. A. Chakraborty, S. Giri and P. K. Chattaraj, Analyzing the Efficiency of Mn-(C2H4) (M = Sc, Ti, Fe, Ni; n = 1, 2) Complexes as Effective Hydrogen Storage Materials Struc. Chem. (2011) 22, 823.

  7. S. Duley, S. Giri, N. Sathyamurthy, R. Islas, G. Merino and P. K. Chattaraj, Aromaticity and hydrogen storage capability of planar N64- and N42- rings: A conceptual DFT approach Chem. Phys. Lett. (2011) 506, 315.

  8. S. Giri, A. Chakraborty and P. K. Chattaraj, Stability and Aromaticity of nH2@B12N12 (n=1-12) Clusters. Nano Rev. (communication) (2011) 2, 5767.

  9. J. L. Vigneresse, S. Duley, P. K. Chattaraj, Describing the chemical character of a magma Chem. Geol. (2011) 287, 102.

  10. A. Chakraborty, S. Giri, S. Duley, A. Anoop, P. Bultinck and P. K. Chattaraj, Aromaticity in All-Metal Annular Systems: The Counter-ion Effect Phys. Chem. Chem. Phys. (2011) 13, 14865. (Invited perspective article).

  11. S. Giri, S. Bandaru, A. Chakraborty and P. K. Chattaraj, Role of aromaticity and charge of a system in its hydrogen trapping potential and vice-versa Phys. Chem. Chem. Phys. Invited Article: Special Issue of PCCP on Aromaticity, electron delocalization and related molecular properties. (2011) 13, 20602.

  12. S. Duley, S. Giri, S. Sengupta and P. K. Chattaraj, Quantum Dynamics through Quantum Potentials” in “Quantum Trajectories, Collaborative Computational Project on Molecular Quantum Dynamics (CCP6), eds. K. H. Hughes and G. Parlant, 2011, Daresbury, UK.

  13. S. Sengupta, S. Giri, M. Khatua, and P. K. Chattaraj, “Classical Limit of a Quantum Non-integrable System: A Bohmian Trajectory Analysis” in “Proceedings of the Sixth National Conference on Nonlinear Systems and Dynamics (NCNSD-2011)” ed. M. Daniel, (2011).

  14. R. Das, S. Duley and P. K. Chattaraj, “From molecules to material via a polynitrogen precursor”, J. Indian Chem. Soc. (2011) 88, 1251. (Special issue honoring Acharya P. C. Ray on his 150th birth anniversary).

  15. T. Samanta, B. K. Rana, G. Roymahapatra, S. Giri, P. Mitra, R. Pallepogu, P. K. Chattaraj and J. Dinda, “Synthesis, structure and theoretical studies of Hg(II)–NH carbene complex of annulated ligand pyridinyl[1,2-a]{2-pyridylimidazol}-3-ylidene hexaflurophosphate”, Inorg. Chimica Acta, (2011) 375, 271.

  16. J. M. Jaccob, I. Sheeba Jem, S. Giri, P. Venuvanalingam and P. K. Chattaraj “Application of activation hardness in perturbed pericyclic reactions: a case study involving electrocyclic ring opening reactions of heterocyclobutenes” J. Phys. Org. Chem., (2011) 24, 460.

  17. A. Chakraborty, S. Duley, S. Giri and P. K. Chattaraj, “Bond-stretch Isomerism and Aromaticity in Some Selected Metal Clusters” in “ Advances in Chemistry Research ” Nova publishers, (2011) pp 107-141, ISBN: 978-1-62081-669-1 .

  18. S. Giri, A. Chakraborty, P. K. Chattaraj, “Potential use of some metal clusters as hydrogen storage material-A conceptual DFT approach” J. Mol. Model. (2010) 17, 777.

 

2010

  1. S. Giri, D. R. Roy, S. Duley, A. Chakraborty, R. Parthasarathi, M. Elango, R. Vijayaraj, V. Subramanian, R. Islas, G. Merino and P. K. Chattaraj "Bonding, Aromaticity, and Structure of Trigonal Dianion Metal Clusters" J. Comp. Chem. 31, 1815 (2010).

  2. P. K. Chattaraj and S. Duley, “Electron affinity, electronegativity and electrophilicity of atoms/ions” J. Chem. Eng. Data (Josef M. G. Barthel Festschrift Special Issue) 55, 1882 (2010).

  3. P. K. Chattaraj, S. Giri and S. Duley  “Electrophilicity equalization principle” J. Phys. Chem. Lett. 1, 1064 (2010).

  4. S. Dasadhikari, G. Roymahapatra, T. Samanta, F. Loiseau, D. Jouvenot, S. Giri,  P. K. Chattaraj  and J. Dinda “Synthesis, Structure, Electrochemical Behaviour of Ru(II) and Pt(II)- carbene complexes of NCN-Pincer 1,3-bis(2-pyridylmethyl)-1H Benzimidazolium Chloride” New J. Chem.(2010) 34, 1974.

  5. P. K. Chattaraj and A. J. Thakkar, “Conceptual aspects of electron densities and density functionals” J. Mol. Struc. (THEOCHEM) 943, 1, 2010.

  6. A. Chakraborty, S. Giri and P. K. Chattaraj, “Trapping of Noble Gases (He-Kr) by the Aromatic H3+ and Li3+ Species: A Conceptual DFT Approach” New J. Chem. 34, 1936 (2010).

  7. S. Duley, A. Chakraborty, S. Giri, P. K. Chattaraj. “ A conceptual density functional study of structure, bonding, aromaticity and the possibility of bond-stretch isomerism in some neutral sulfur clusters, Sn(n=3-8)” J. Sulf. Chem. 31, 231 (2010).

  8. S. Giri, D. Z. Wang, P. K. Chattaraj, “ Catalyst electronic polarizability and enatiomeric excess in asymmetric hydrogenation” Tetrahedron 66, 4560 (2010).

  9. D.Deb, S. Giri, P. K. Chattaraj and M. Bhattacharjee “Synthesis, and Structure of a 3D Porous Network Containing Aromatic 1D Chains of Li6 Rings: Experimental and   Computational Studies”J. Phys. Chem. A 2010, 114, 10871.

  10. P. K. Chattaraj, S. Duley and R. Das, “Electronic Structure Principles and Stability of Magic Clusters” The Chem. Educ. (2010), 15, 474.

  11. A. H. Pandith, S. Giri and P. K. Chattaraj, “A comparative Study of Two Quantum Chemical Descriptors in Predicting Toxicity of Aliphatic Compounds Towards Tetrahymena pyriformis” Org. Chem. International (2010) DOI:10.1155/2010/545087.

  12. S. Giri, S. Duley, M. Khatua, U. Sarkar and P. K. Chattaraj, “Quantum Fluid Density  Functional Theory and Chemical Reactivity Dynamics” in "Quantum Trajectories" ed. P. K. Chattaraj, Taylor & Francis: Florida, (2010).

  13. S. Giri, R. P.S. Abhijith Kumar, A. Chakraborty, D. R. Roy, S. Duley,  R. Parthasarathi, M. Elango, R. Vijayraj, V. Subramanian, G. Merino and  P. K. Chattaraj "Bonding, Aromaticity and Possible Bond-Stretch Isomerism in an “All-Metal” cluster – [Be6Zn2]2– " in "Aromaticity and Metal Clusters" ed. P. K. Chattaraj, Taylor & Francis: Florida, (2010) ISBN: 9781439813348.

 

2009

  1. S. Giri, D. R. Roy and P. K. Chattaraj, “Variation of local reactivity during molecular vibrations, internal rotations, and chemical reactions”, in “ Chemical Reactivity Theory: A Density Functional View”, ed. P. K. Chattaraj, Taylor & Francis: Florida, pp. 323 (2009).

  2. P. K. Chattaraj and S. Giri, “Multi – decker sandwich complexes using Be32- and Mg32- dianions” Int. J. Quantum Chem.( Special Issue on Professor Istvan Mayer’s 65th Birthday) 109, 2373 (2009).

  3. P. K. Chattaraj and S. Giri, “Electrophilicity index within a conceptual DFT framework” Annu. Rep. Prog. Chem., Sect. C 105, 13 (2009) (Invited Article).

  4. S. Duley, S. Giri, A. Chakraborty and P. K. Chattaraj, “Bonding, aromaticity and reactivity patterns in some all- metal and non- metal clusters” J. Chem. Sci. (S. K. Rangarajan Special Issue) 121, 849 (2009).

  5. D. R. Roy, S. Giri and P. K. Chattaraj, “Arsenic toxicity: an atom counting and electrophlicity based protocol” Mol. Divers. 13, 551 (2009).

  6. S. Sengupta, S. Giri and P. K. Chattaraj, “A quantum trajectory analysis of the possible field induced KAM-like transitions in anharmonic oscillators”, in “Nonlinear Dynamics” eds. M. Daniel and S. Rajasekar, Narosa, New Delhi, pp. 365 (2009).

  7. P. K. Chattaraj, “Electrophilicity” SciTopics (Invited article) www.scitopics.com/Electrophilicity.html (2009).

  8. S. Duley, P. Goyal, S. Giri and P. K. Chattaraj, “Bonding, Reactivity and Aromaticity in Some Beryllocene Derivatives”, Croatica Chemica Acta (Special Issue on Professor Zvonimir Maksić’s 70th Birthday) 82, 193 (2009).

  9. A. Chakraborty, S. Giri and P. K. Chattaraj, “Structure, bonding, reactivity and aromaticity of some selected Zn-clusters” J. Mol. Struc. (Theochem) 913, 70 (2009).

  10. P. K. Chattaraj, A. Chakraborty and  S. Giri, “Net electrophilicity” J. Phys. Chem. A 113, 10068 (2009).

  11. U. Sarkar, S. Giri and P. K. Chattaraj, “Dirichlet boundary conditions and effect of confinement on chemical reactivity” J. Phys. Chem. A 113, 10759 (2009).

  12. R. Vijayaraj, V. Subramanian and P. K. Chattaraj, “Comparison of global descriptors calculated using various density functionals: A QSAR perspective” J. Chem. Theo. Comp. 5, 2744 (2009).

 

2008

  1. P. K. Chattaraj , S. Sengupta and S. Giri, “Quantum – Classical Correspondence of a Field Induced KAM- type Transition: A QTM Approach.” J. Chem. Sci (Special Issue on 10th CRSI National Symposium, Invited Article) 120, 33 (2008).

  2. F. De Proft, P. K. Chattaraj, P. W. Ayers, M. Torrent-Sucarrat, M. Elango, V. Subramanian, S. Giri and P. Geerlings “Initial Hardness Response and Hardness Profiles in the Study of Woodward-Hoffmann Rules for Electrocyclizations” J. Chem. Theo. Comp. 4, 595 (2008).

  3. D. R. Roy, P. Bultinck, V. Subramanian and P. K. Chattaraj,"Bonding Reactivity and Aromaticity in the Light of the Multicenter Indices" THEOCHEM, 854, 35 (2008).

  4. S. Khatua, D. R. Roy, P. Bultinck, M. Bhattacharjee and P. K. Chattaraj,“Possible Aromaticity in Alkali Cluster Chains.” Phys. Chem. Chem. Phys. 10, 2461 (2008). (Published as a cover article.)

  5. S. Khatua, D. R. Roy, M. Bhattacharjee and P. K. Chattaraj, “Aromaticity in Alkali Metal Clusters: Role of the Metalloligand and the Size of the Metal Ion”, J. Comp. Meth. Sci. Eng. (Special Issue on Alkali Clusters), 7, 395 (2008).

  6. S. Giri, D. R. Roy, S. Van Damme, Patrick Bultinck, V. Subramanian and P. K. Chattaraj," An Atom Counting QSPR Protocol" QSAR & Comb. Sci. 27, 208 (2008).

  7. D. R. Roy and P. K. Chattaraj, "Reactivity, Selectivity and Aromaticity of Be 3 2- and its Complexes" J. Phys. Chem. A 112, 1612 (2008).

  8. P. K. Chattaraj, D. R. Roy, and S. Duley, “Bonding and Aromaticity in an all-metal Sandwich-like Compound, Be82-”, Chem. Phys. Lett. 460, 382 (2008).

  9. D. R. Roy, S. Duley and P. K. Chattaraj, “ Bonding, Reactivity and Aromaticity in Some Novel all- metal Metallocenes”, Proc. Ind. Natl. Sci. Acad. Part-A 74, 11 (2008).

  10. P. K. Chattaraj and S. Giri, “Variation in Aromaticity and Bonding Patterns in a Reaction Cycle Involving Be32- and Mg32- Dianions”, J. Mol. Struc.(Theochem) 865, 53 (2008).

  11. K. Gupta, S. Giri and P. K. Chattaraj, “Acidity of meta- and para-substituted aromatic acids: A conceptual DFT study” New J. Chem., 32, 1945 (2008).

  12. R. G. Pearson and P. K. Chattaraj, “The hard – soft acid – base principle”, Chemtracts-Inorg. Chem. 21, 1 (2008).

 

2007

  1. P. K. Chattaraj and U. Sarkar, “Chemical Reactivity Dynamics in Ground and Excited Electronic States” in 'Theoretical and Computational Chemistry' , Theoretical Aspects of Chemical reactivity, vol. 12, eds. A. Toro-Labbé, Elsevier, Netherlands, chapter 13, pp 269-286, (2007).

  2. P. K. Chattaraj, U. Sarkar and D. R. Roy, “Electronic Structure Principles and Aromaticity”, J. Chem. Educ., 84, 354 (2007). [PDF]

  3. S. Khatua, D.R. Roy, P. K. Chattaraj and M. Bhattacharjee, “Synthesis and structure of 1 D Na6 cluster chain with short Na-Na distance: organic like aromaticity in inorganic metal cluster”.Chem.Comm. 2, 135 (2007). [PDF]

  4. J. Padmanabhan; R. Parthasarathi; V. Subramanian and P.K. Chattaraj, "Philicity based site activation model towards understanding the Markovnikov regioselectivity rule", J. Mol. Struct. ( THEOCHEM) 804, 17 (2007). [PDF]

  5. J. Padmanabhan; R. Parthasarathi; V. Subramanian ; P. K.Chattaraj, “Electrophilicity-Based Charge Transfer Descriptor.” J. Phys. Chem. A 111(7), 1358 (2007). [PDF]

  6. K. Gupta; D. R. Roy; V. Subramanian; P. K. Chattaraj, “Are strong Bronsted acids necessarily strong Lewis acids?” J. Mol. Struc. (THEOCHEM) 812(1),13,(2007). [PDF]

  7. D. R. Roy, N. Pal, A. Mitra, P. Bultinck, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, “ An Atom Counting Strategy towards Analyzing the Biological Activity of Sex Hormones” Eur. J. Med. Chem. 42 , 1365, (2007).

  8. P. K. Chattaraj, T.V.S. Arun Murthy, S. Giri and D.R. Roy, “A connection between softness and magnetizability” J. Mole. Struc. (THEOCHEM)813(1),63 (2007). [PDF]

  9. P. K. Chattaraj and D. R. Roy, “Aromaticity in Polyacene Analogues of Inorganic Ring Compounds” J. Phys. Chem. A 111(21),4684(2007). [PDF]

  10. M.Elango, R. Parthasarathi, V.Subramanian, P.K.Chattaraj, "Chemical Reactivity Patterns of [n] paracyclophanes" J.Mol.Struc, (Theochem), 820, 3, 1 (2007).

  11. P. K. Chattaraj and D. R. Roy "Perennial Review: Update 1 of Chem. Rev.106, 2065 (2006)" : Chem. Rev. 2007, 107, PR46. (Published as a cover article.)

  12. P. K. Chattaraj, D.R.Roy and S.Giri " Electronic Structure Principles in Static and Dynamic Situations" Comp. Lett., A.D. Buckingham Issue 3,223,(2007).

  13. P. K. Chattaraj, P.W.Ayers, J.Melin "Further Links Between the Maximum Hardness Principle and the Hard/Soft Acid/Base Principle: Insights from Hard/Soft Exchange reactions" Phys. Chem. Chem. Phys. 9, 3853 (2007). [PDF]

  14. J. Padmanabhan, R. Parthasarathi, M. Elango, V. Subramanian, B. S. Krishnamoorthy, S. Gutierrez-Oliva, A. Toro-Labbé, D. R. Roy and P. K. Chattaraj, “A Multiphilic Descriptor for Chemical Reactivity and Selectivity” J. Phys. Chem. A 111, 9130 (2007).

  15. P. K. Chattaraj, D. R. Roy, P. Geerlings and M. Torrent-Sucarrat, “Local Hardness: A Critical Account” Theor. Chem. Acc. 118, 923, (2007).

  16. P. K. Chattaraj, D. R. Roy, S. Giri, S. Mukherjee, V. Subramanian, R. Parthasarathi, P. Bultinck and S. van. Damme, “An Atom Counting and Electrophilicity based QSTR Approach” J. Chem. Sci. (Theoretical Chemistry Special Issue, Invited Article) 119 , 475, (2007).

  17. J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, “Using QSPR Models to Predict the Enthalpy of Vaporization of 209 Polychlorinated Biphenyls Congeners”, QSAR & Comb. Sci. 26(2), 227 (2007). [PDF]

  18. P .K.Chattaraj and S.Giri “ Stability, Reactivity, and Aromaticity of Compounds of a Multivalent Superatom”, J. Phys. Chem. A 111, 11116 (2007).

  19. P. K. Chattaraj * and S. Giri “A Minimum Electrophilicity Perspective of the HSAB Principle”,. Indian. J. Phys 81, 871, (2007).

 

2006

  1. D. R. Roy; V. Subramanian; P. K. Chattaraj, “Nucleophilicity/electrophilicity excess in analyzing molecular electronics.” Indian Journal of Chemistry, Section A: Inorganic, Bio-inorganic, Physical, Theoretical & Analytical Chemistry 45A(11), 2369 (2006).

  2. P. K. Chattaraj and D. R. Roy, “A Possible Union of Chemical Bonding, Reactivity, and Kinetics. J. Phys. Chem. A (Communication) 110,11401 (2006). [PDF]

  3. J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, “Chemical information insights into the series of chloroanisoles - A theoretical approach”, J. Mol. Struct. (THEOCHEM), 774, 49 (2006). [PDF]

  4. A. Tanwar, D. R. Roy, S. Pal and P. K. Chattaraj, “Minimum Magnetizability Principle”, J. Chem. Phys.125, 056101 (2006). [PDF]

  5. D. R. Roy, U. Sarkar, P. K. Chattaraj, A. Mitra, J. Padmanabhan , R. Parthasarathi, V. Subramanian, S. Van Damme, P. Bultinck, “Analyzing Toxicity Through Electrophilicity”, Mol. Div.10,119 (2006). [PDF]

  6. J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, “Theoretical Study on the Complete Series of Chloroanilines”, J. Phys. Chem. A 110, 9900 (2006). [PDF]

  7. U. Sarkar and P. K. Chattaraj, Dynamic reactivity profiles of helium and neon atoms interacting with an intense laser field, Ind. J. Phys. 80, 463 (2006).

  8. P. K. Chattaraj, U. Sarkar, D. R. Roy, M. Elango, R. Parthasarathi and V. Subramanian, Is electrophilicity a kinetic or a thermodynamic concept? Ind. J. Chem. A 45A, 1099 (2006).

  9. P. K. Chattaraj, U. Sarkar and D. R. Roy, Electrophilicity Index, Chem. Rev. 106, 2065 (2006). [PDF] (Published as a cover article.)

  10. R. Parthasarathi, J. Padmanabhan, M. Elango, K. Chitra, V. Subramanian and P. K. Chattaraj, pKa Prediction Using Group Philicity J. Phys. Chem. A 110, 6540 (2006). [PDF]

  11. B. S. Krishnamoorthy, R. Lalitha, K. Panchanatheswaran and P. K. Chattaraj, Intermolecular ligand exchange in alkyltin trihalides: Semiempirical and density functional theory calculations J. Mol. Struct. (THEOCHEM) 761, 89 (2006). [PDF]

  12. P. K. Chattaraj, D. R. Roy, M. Elango and V. Subramanian, Chemical reactivity descriptor based aromaticity indices applied to Al42- and Al44- systems, J. Mol. Struct. (THEOCHEM) 759, 109 (2006). [PDF]

  13. U. Sarkar, J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, Toxicity analysis of polychlorinated dibenzofurans through global and local electrophilicities, J. Mol. Struct. (THEOCHEM) 758, 119  (2006). [PDF]

  14. J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, Group Philicity and Electrophilicity as Possible Descriptors for Modeling Ecotoxicity Applied to Chlorophenols, Chem. Res. Tox. 19, 356 (2006). [PDF]

  15. J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, Chemical Reactivity Indices for the Complete Series of Chlorinated Benzenes: Solvent Effect, J. Phys. Chem. A 110, 2739 (2006). [PDF]

  16. D. R. Roy, R. Parthasarathi, J. Padmanabhan, U. Sarkar, V. Subramanian and P. K. Chattaraj, Careful Scrutiny of the Philicity Concept, J. Phys. Chem. A 110, 1084 (2006). [PDF]

  17. R. Parthasarathi, J. Padmanabhan, M. Elango, V. Subramanian, D. R. Roy, U. Sarkar and P. K. Chattaraj, Application of Quantum Chemical Descriptors in Computational Medicinal Chemistry for Chemoinformatics, Ind. J. Chem. A (Spl. Issue) 45A, 111 (2006).

  18. M. Elango, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, Alkylation of Enolates: An Electrophilicity Perspective, Int. J. Quantum Chem. 106, 852 (2006). [PDF]

  19. J. Garga, R. Vargas, A. Cedillo, M. Galv�n and P. K. Chattaraj, Comparison between the frozen core and finite differences approximations for the generalized spin-dependent global and local reactivity descriptors in small molecules, Theor. Chem. Acc. 115, 257 (2006). [PDF]

  20. D. R. Roy, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, An Electrophilicity Based Analysis of Toxicity of Aromatic Compounds Towards Tetrahymena Pyriformis, QSAR & Comb. Sci. 25, 114 (2006). [PDF]

  21. J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, QSPR models for polychlorinated biphenyls: n-Octanol/water partition coefficient, Bioorg. Med. Chem. 14, 1021 (2006). [PDF]

 

2005

  1. J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, Molecular Structure, Reactivity and Toxicity of the Complete Series of Chlorinated Benzenes, J. Phys. Chem. A 109, 11043 (2005). [PDF]

  2. B. G�mez, J. M. Mart�nez-Magad�n, U. Sarkar and P. K. Chattaraj, Cracking of n- Heptane in HZSM-5 Zeolite, J. Mol. Struct. (THEOCHEM) 755,  99 (2005). [PDF]

  3. P. K. Chattaraj, U. Sarkar, R. Parthasarathi and V. Subramanian, A DFT study of some aliphatic amines using generalized philicity concept, Int. J. Quantum Chem., 101, 690 (2005). [PDF]

  4. P. K. Chattaraj, N. Gonzalez-Rivas, M. H. Matus and M. Galvan, Substituent Effects, J. Phys. Chem. A 109, 5602 (2005). [PDF]

  5. P. K. Chattaraj and D. R. Roy, Local Descriptors around a Transition State: A Link between Chemical Bonding and Reactivity, J. Phys. Chem. A (Communication) 109, 3771 (2005). [PDF]

  6. R. Parthasarathi, M. Elango, V. Subramanian and P. K. Chattaraj, Variation of electrophilicity during molecular vibrations and internal rotations, Theor. Chem. Acc. 113, 257 (2005). [PDF]

  7. M. Elango, R. Parthasarathi, V. Subramanian, U. Sarkar and P. K. Chattaraj, Formaldehyde decomposition through profiles of global reactivity indices, J. Mol. Struct. (THEOCHEM) 723, 43 (2005). [PDF]

  8. D. R. Roy, R. Parthasarathi, B. Maiti, V. Subramanian and P. K. Chattaraj, Electrophilicity as a possible descriptor for toxicity prediction, Bioorg. Med. Chem. 13, 3405 (2005). [PDF]

  9. M. Elango, R. Parthasarathi, G. K. Narayanan, A. Md. Sabeelullah, U.Sarkar and N. S. Venkatasubramaniyan, V. Subramanian and P. K. Chattaraj, Relationship between electrophilicity index, Hammett constant and nucleus-independent chemical shift, J. Chem. Sci. 117, 61 (2005).

  10. J. Padmanabhan, R. Parthasarathi, V. Subramanian and P. K. Chattaraj, Chemical reactivity analysis on 33�44�55�-hexa chlorobiphenyl�A DFT approach,  J. Mol. Struct. (THEOCHEM) 730, 221 (2005). [PDF]

  11. P. K. Chattaraj, D. R. Roy, M. Elango and V. Subramanian, Stability and Reactivity of All-Metal Aromatic and Antiaromatic Systems in the Light of the Principles of Maximum Hardness and Minimum Polarizability, J. Phys. Chem. A 109, 9590 (2005). [PDF]  

  12. P. K. Chattaraj and P. W. Ayers, The maximum hardness principle implies the hard/soft acid/base rule, J. Chem. Phys. 123, 086101 (2005). [PDF]

  13. U. Sarkar, D. R. Roy, P. K. Chattaraj, R. Parthasarathi, J. Padmanabhan and V. Subramanian, A Conceptual DFT Approach Towards Analyzing Toxicity, J. Chem. Sci. 117, 599 (2005). [PDF]

  14. A. Cu�n, M. Galv�n and P. K. Chattaraj, A Philicity Based Analysis of Adsorption of Small Molecules in Zeolites, J. Chem. Sci. 117, 541 (2005). 

  15. P. K. Chattaraj,  U. Sarkar, D. R. Roy, R. Parthasarathi,  J. Padmanabhan, and V. Subramanian,  Global and local electrophilicities as descriptors of toxicity,  in Lecture Series on Computer and Computational Sciences  (2005),  4A (Advances in Computational Methods in Sciences and Engineering),  112-116.

 

2004

  1. P. K. Chattaraj, B. Maiti Regioselectivity in the chemical reactions between molecules and protons: A quantum fluid density functional study, J. Phys. Chem. A 108 658 (2004). [PDF]

  2. J. Padmanabhan, R. Parthasarathi, U. Sarkar, V. Subramanian, P. K. Chattaraj, Effect of solvation on the condensed Fukui function and the generalized philicity index, Chem. Phys. Lett., 383, 122 (2004). [PDF]

  3. R. Parthasarathi, J. Padmanabhan, V. Subramanian, B. Maiti, P. K. Chattaraj, Toxicity analysis of 33445 Pentachloro biphenyl through chemical reactivity selectivity profiles Curr. Sci., 86, 535 (2004). [PDF]

  4. J. Melin, F. Aparicio, V. Subramanian, M. Galvan and P. K. Chattaraj Is the Fukui function a right descriptor of hard- hard interactions?J. Phys. Chem. A., 108, 2487 (2004). [PDF]

  5. P. K. Chattaraj, S. Sengupta and B. Maiti, A quantum analogue of the Kalmogorov- Arnold- Moser (KAM) transition in different auantum anharmonic oscillators, Int. J. Quantum Chem., 100, 254 (2004). [PDF]

  6. R. Parthasarthi, J. Padmanabhan, M. Elango, V. Subramanian and P. K. Chattaraj  Intermolecular reactivity through the generalized philicity concept, Chem. Phys. Lett.  394, 225, (2004). [PDF]

  7. R. Parthasarthi, V. Subramanian, D. R. Roy and P. K. Chattaraj, Electrophilicity index as a possible descriptor of biological activity, Bioorg. Med. Chem. 12, 5533 (2004). [PDF]

 

2003

  1. P. K. Chattaraj and B. Maiti, HSAB principle applied to the time evolution of chemical reactions, J. Am. Chem. Soc., 125, 2705 (2003). [PDF]

  2. P. K. Chattaraj and U. Sarkar, Ground and excited states reactivity dynamics of hydrogen and helium atoms, Int. J. Quantum Chem., 91, 633 (2003). [PDF]

  3. P. K. Chattaraj, S. Nath and B. Maiti, Reactivity Descriptors in Computational medicinal chemistry for drug discovery, eds., J. Tollenaere, P. Bultinck, H. D. Winter and W. Langenaeker, Marcel Dekker, New York 2003, Chapter 11, pp. 295- 322.

  4. P. K. Chattaraj and U. Sarkar, Chemical reactivity of the spherically confined atoms, Chem. Phys. Lett., 372, 805 (2003). [PDF]

  5. P. K. Chattaraj, B. Maiti and U. Sarkar, Chemical reactivity of the compressed noble gas atoms and their reactivity dynamics during collision with a proton, Proc. Indian Acad. Sci. (Ch. Sc.), invited article, 115, 195 (2003). [PDF]

  6. P. K. Chattaraj and U. Sarkar, Effect of spherical confinement on chemical reactivity, J. Phys. Chem. A, 107, 4877 (2003). [PDF]

  7. P. K. Chattaraj, B. Maiti and U. Sarkar, Philicity: A unified treatment of chemical reactivity and selectivity, J. Phys. Chem. A, Communication, 107, 4973 (2003). [PDF]

  8. P. K. Chattaraj, S. Gutierrez-Oliva, P. Jaque and A. Toro-Labbe, Towards understanding the molecular internal rotations and vibrations and chemical reactions through the profiles of reactivity and selectivity indices: An ab initio SCF and DFT study, Mol. Phys., 101, 2841 (2003). [PDF]

  9. E. Chamorro, P. K. Chattaraj and P. Fuentealba, Variation of the electrophilicity index along the reaction path, J. Phys. Chem. A, 107, 7068 (2003). [PDF]

  10. R. Parthasarathi, J. Padmanabhan, V. Subramanian, B. Maiti, P. K. Chattaraj, Chemical reactivity profiles of two selected polychlorinated biphenyls, J. Phys. Chem. A, 107, 10346 (2003). [PDF]

  11. R. Parthasarathi, V. Subramanian, P. K. Chattaraj, Effect of electric field on the global and local reactivity indices, Chem. Phys. Lett., 382, 48 (2003). [PDF]

  12. R. Parthasarathi, J. Padmanabhan, V. Subramanian, U. Sarkar, B. Maiti, P. K. Chattaraj, Toxicity analysis of benzidine through chemical reactivity and selectivity profiles: A DFT approach, Internet Electronic Journal of Molecular Design, 2, 798 (2003). [PDF]

 

2001 - 2002

  1. P. K. Chattaraj and B. Maiti, Electronic structure principles and the atomic shell structure, J. Chem. Educ., 78, 811 (2001). [PDF]

  2. P. K. Chattaraj and B. Maiti, Reactivity dynamics in atom � field interactions: A quantum fluid density functional study, J. Phys. Chem. A, 105, 169 (2001). [PDF]

  3. P. K. Chattaraj, P. Perez, J. Zevallos and A. Toro � Labbe, Ab initio SCF and DFT studies on solvent effects of intramolecular rearrangement reactions, J. Phys. Chem. A, 105, 4272 (2001). [PDF]

  4. P. K. Chattaraj, Chemical reactivity and selectivity: Local HSAB principle versus frontier orbital theory, J. Phys. Chem. A, 105, 511 (2001). [PDF]

  5. P. K. Chattaraj, S. Sengupta, B. Maiti and U. Sarkar, Quantum domain behaviour of classically chaotic systems: Quantum potential based analyses, in  Applicable mathematics: Its perspectives and challenges, ed. J. C. Mishra, Narosa, New Delhi, 2001, pp. 524-531.

  6. P. K. Chattaraj, B. Gomez, E. Chamorro, J. Santos and P. Fuentealba, Scrutiny of the HSAB Principle in some representative acid � base reactions, J. Phys. Chem. A 105, 8815 (2001). [PDF]

  7. P. K. Chattaraj and U. Sarkar,  Quantum theory of the chaotic ionization of highly excited helium atoms, in Nonlinear Systems, eds. M. Lakshmanan and R. Sahadevan, Narosa, New Delhi, 2002, pp. 373 - 382.

  8. P. K. Chattaraj, P. Perez, J. Zevallos and A. Toro � Labbe, Solvent effects on trans � N2H2 → cis - N2H2 and F2S2 → FSSF reactions in gas and solution phases, J. Mol. Struct. (Theochem), 580, 171 (2002).

  9. P. K. Chattaraj, A. Poddar and B. Maiti, Chemical Reactivity and Dynamics within a Density-based Quantum Mechanical Framework, in Reviews in modern quantum chemistry: A celebration of the contributions of Robert Parr, ed. K. D. Sen, World Scientific, Singapore 2002, pp. 871 - 935.

  10. P. K. Chattaraj and B. Maiti, Chemical reactivity dynamics and quantum chaos in highly excited hydrogen atoms in an external field: A quantum potential approach, Int. J. Mol. Sc., 3, 338 (2002),  DFT Special Issue.

  11. P. K. Chattaraj, S. Sengupta, B. Maiti and U. Sarkar, Quantum analogue of the Kolmogorov � Arnold --Moser transition in the field induced barrier penetration in a quartic potential, Curr. Sci. 82, 101 (2002). 

  12. B. G�mez, P. K. Chattaraj, E. Chamorro, R. Contreras and P. Fuentealba, A density functional study of the claisen rearrangement of allyl aryl ether, allyl aryl amine, allyl aryl thio ether and a series of meta substituted molecules through reactivity and selectivity profiles, J. Phys. Chem. A, 106, 11227 (2002). [PDF]

 

1999 - 2000

  1. P. K. Chattaraj, S. Sengupta and A. Poddar, Quantum theory of motion for many-electron systems within a quantum fluid density functional framework, in Nonlinear dynamics and computational physics, ed. V.B. Sheorey, Narosa, New Delhi, 1999, pp.45- 53.

  2. P. K. Chattaraj and A. Poddar, Chemical reactivity and excited-state density functional theory, J. Phys. Chem. A, 103, 1274 (1999). [PDF]

  3. P. K. Chattaraj, S. Sengupta and A. Poddar, Quantum signature of the classical chaos in the field-induced barrier crossing in a quartic potential, Curr. Sci., 76, 1371 (1999).

  4. P. K. Chattaraj and S. Sengupta, Chemical hardness as a possible diagnostic of the chaotic dynamics of rydberg atoms in external field, J. Phys. Chem. A, 103, 6122(1999). [PDF]

  5. P. K. Chattaraj and A. Poddar, Molecular reactivity in the ground and excited electronic states through density-dependent local and global reactivity parameters, J. Phys. Chem. A, 103, 8691 (1999). [PDF]

  6. P. K. Chattaraj, P. Fuentealba, P. Jaque and A Toro- Labbe, Validity of the minimum polarizability principle in molecular vibrations and internal rotations: An ab initio SCF study, J. Phys. Chem. A, 103, 9307(1999). [PDF]

  7. P. K. Chattaraj, E. Chamorro and P. Fuentealba, Chemical bonding and reactivity: A local thermodynamic viewpoint, Chem. Phys. Lett., 314, 114 (1999). [PDF]

  8. P. K. Chattaraj, S. Sengupta and A. Poddar, Quantum fluid density functional theory of chemical reactivity in a two-state ensemble, J. Mol. Struct. (Theochem), R. A. Gaspar Spl. Issue, 501- 502, 339 (2000).

  9. P. K. Chattaraj, P. Fuentealba, B. Gomez and R Contreras, Woodward-Hoffmann rule in the light of the principles of maximum hardness and minimum polarizability: DFT and ab initio SCF studies, J. Am. Chem. Soc., 122, 348(2000).

  10. A. Cedillo, P. K. Chattaraj and R. G. Parr, An atoms- in- molecules partitioning of the density, Int. J. Quantum Chem., M. Zerner Spl. Issue, 77, 403 (2000).

  11. P. Fuentealba, Y. Simon- Manso and P. K. Chattaraj, Molecular electronic excitations and the minimum polarizability principle, J. Phys. Chem. A. 104, 3185 (2000). [PDF]

  12. P. K. Chattaraj, Quantum theory of motion and quantum fluid dynamics of classically chaotic systems: An overview, in INSA special publication on Nonlinear phenomena, Eds. S. K. Malik, M. K. Chandrashekaran and N. Pradhan  INSA Publication, New Delhi, 2000, pp. 1047- 1069. [PDF]

  13. S. Sengupta, A. Poddar and P. K. Chattaraj, Quantum manifestations of classical chaos in an undamped Duffing oscillator in presence of an external field- A QTM study, Ind. J. Chem. A, Theor. Chem. Spl. Issue, 39, 316 (2000).

  14. P. K. Chattaraj , S. Sengupta and A. Poddar, Quantum manifestations of the classical chaos in the field-induced barrier penetration in a double-well potential: A Bohmian trajectory approach, in Nonlinear dynamics: Integrability and chaos, eds. M. Daniel, K. M. Tamizhmani and R. Sahadevan, Narosa, New Delhi, 2000, pp. 287- 298.

 

1995 - 1998

  1. P.K.  Chattaraj, Can buckminsterfullerene be treated as an atom?, J. Indian Chem. Soc., 72,189 (1995).

  2. P. K. Chattaraj and K. L. Sebastian, Solitons in a ring: A model for pseudorotation?, J. Ind. Chem. Soc., 72, 521 (1995).

  3. S. Nath  and  P. K. Chattaraj, Electronegativity  and   hardness profiles of a chemical process: Comparison between  quantum  fluid density  functional  theory  and  ab  initio  SCF  method, Pramana  45, 65 (1995).

  4. S. Nath, S. Bhattacharya and P. K. Chattaraj, Density functional calculation of a characteistic atomic radius, J. Mol. Struct.(Theochem) 331, 267 (1995).

  5. P. K. Chattaraj, G. H. Liu and  R. G. Parr, The  maximum  hardness principle in the Gyftopoulos- Hatsopoulos three-level model for  an atomic  or  molecular  species  and  its  positive  and   negative ions, Chem. Phys. Lett. 237, 171 (1995). [PDF]

  6. P. K. Chattaraj, A. Cedillo, R. G. Parr and E. M. Arnett, Appraisal of chemical bond- making, bond- breaking and electron transfer in solution in the light of the   principle of maximum hardness, J. Org. Chem. 60, 4707 (1995). [PDF]

  7. P. K. Chattaraj and S. Nath, Propagation of a wavepacket on a model fractal   lattice, Pramana 45, 545 (1995).

  8. P. K. Chattaraj, A. Cedillo and R. G. Parr, Variational method for determining the Fukui- function and chemical hardness of   an electronic system, J. Chem. Phys. 103, 7645 (1995). [PDF]

  9. P. K. Chattaraj, A. Cedillo and R.G. Parr, Fukui function from a gradient expansion formula, and estimation of hardness and covalent radius for a neutral atom, J. Chem. Phys. 103, 10621 (1995). [PDF]

  10. P. K. Chattaraj, A. Cedillo and R. G. Parr, Chemical softness in model electronic systems: Dependence on temperature and chemical potential, Chem. Phys. 204, 429 (1996). [PDF]

  11. P. K. Chattaraj, S. K. Ghosh, S. Liu and R. G. Parr, Exchange- Correlation potential and excited-state density-functional theory, Int. J. Quantum Chem., McWeeny Issue, 60, 535 (1996).

  12. P. K. Chattaraj, The maximum hardness principle: An overview, Proc. Indian Natn. Sci. Acad., Part A 62, 513 (1996).

  13. S. Sengupta and P. K. Chattaraj, Quantum theory of motion and signatures of chaos in the quantum behaviour of a classically chaotic system, Phys. Lett. A., 215, 119 (1996).

  14. P. K. Chattaraj and S. Sengupta, Quantum manifestations of classical chaos in a Henon-Heiles oscillator, Ind. J. Pure  Appl. Phys.34, 518 (1996).

  15. P. K. Chattaraj and S. Sengupta, Quantum chaos in Rydberg atoms: A quantum potential approach, Curr. Sci., 71, 134 (1996).

  16. P. K. Chattaraj and S. Sengupta, Popular electronic structure principles in a dynamical context, J. Phys. Chem., 100, 16126 (1996). [PDF]

  17. P. K. Chattaraj and S. Sengupta, Dynamics   of   chemical reactivity indices for a many-electron system in its ground and excited States, J. Phys. Chem. A, 101, 7893 (1997). [PDF]

  18. P. K. Chattaraj, S. Sengupta and A. Poddar, Quantum fluid density functional theory of time- dependent processes, Int. J. Quant. Chem., DFT Spl. Issue, 69, 279 (1998).

  19. P. K. Chattaraj, S. Sengupta and A. Poddar, Chaotic dynamics of some quantum      anharmonic oscillators, Curr. Sci., 74, 758 (1998).

  20. P. K. Chattaraj and A. Poddar, A density functional treatment of chemical reactivity and the associated electronic structure principles in the excited- elctronic states, J. Phys. Chem. A 102, 9944 (1998).

 

1992 - 1994

  1. P. K. Chattaraj, Quantum fluid density functional theory of helium atom in an intense laser field, Int. J. Quantum chem., 41, 845 (1992).

  2. B. M. Deb and P. K. Chattaraj, Thomas- Fermi- type method for the direct calculation of electronic densities and properties of atoms and ions, Phys. Rev. A, 45, 1412 (1992). [PDF]

  3. P. K. Chattaraj, Electronegativity and hardness: A density functional treatment, J. Indian Chem. Soc., 69, 173 (1992).

  4. Z. Zhou, P. K. Chattaraj, R. G. Parr and C. Lee, First- order gradient correction for the exchange- energy density  functional for atoms, Theor. Chim. Acta, 84, 237 (1992).

  5. S. Nath, P. K. Nandi, A. B. Sannigrahi and P. K. Chattaraj, Effect of basis sets and population analysis schemes on the calculation of group electronegativity, J. Molc. Structure, (Theochem), 279, 207 (1992).

  6. P. K. Chattaraj and S. Nath, A new scale invariance behaviour in fractal scattering, Ind. J. Chem., 31A, 954 (1992).

  7. P. K. Chattaraj and R. G. Parr, Density functional theory of chemical hardness, in Chemical hardness, Structure and Bonding, vol.80, eds. K. D. Sen and D.M.P. Mingos, Springer- Verlag, Berlin, pp.11-25 (1993).

  8. P.  K. Chattaraj, S. Nath and A. B. Sannigrahi, Ab initio SCF study of maximum hardness and maximum molecular valency principles, Chem. Phys. Lett, 212, 223 (1993).

  9. P. K. Chattaraj, A new self-consistent method for calculating chemical hardness   and other energy derivatives, J.   Ind. Chem. Soc., 70,105, (1993).

  10. P. K. Chattaraj and S. Sengupta, Quantum fluid dynamics of a classically chaotic oscillator, Phys. Lett. A, 181, 225 (1993).

  11. P. K. Chattaraj and S Nath, Z-expansion revisited, J. Ind. Chem. Soc., 71, 111 (1994).

  12. P. K. Chattaraj and A.B. Sannigrahi, On the role of 'time' in nonrelativistic quantum mechanics, Phys. Educ. 11, 75 (1994).

  13. P. K. Chattaraj and S. Nath, Electronegativity dynamics in a chemical reaction, Int. J. Quant. Chem. 49, 705 (1994).

  14. P. K. Chattaraj and S. Nath, A dynamical study of the principle of maximum hardness, Proc. Indian Acad. Sci.(chem.sci.), 106, 229 (1994).

  15. P. K. Chattaraj and P. v. R. Schleyer, An ab initio study resulting in a greater understanding of the HSAB principle, J. Am. Chem. Soc. 116, 1067 (1994). [PDF]

  16. P. K. Chattaraj and S. Nath, Hardness dynamics in a chemical reaction, Chem. Phys. Lett. 217, 342 (1994).

  17. P. K. Chattaraj, Quantum fluid dynamics of classical nonlinear dynamical systems, Ind. J. Pure Appl. Phys. 32, 101 (1994).

  18. S. Nath, A. B. Sannigrahi and P. K. Chattaraj, Hardness and bond index profiles of hydrogen- bonded complexes with single- minimum and double- minimum potentials, J. Molc. Structure(Theochem), 309, 65 (1994).

  19. S. Nath, A. B. Sannigrahi and P. K. Chattaraj, Effect of basis  sets on ab initio SCF calculation of molecular hardness, J. Mol. Structure (Theochem) 306, 87 (1994).

  20. P. K. Chattaraj and S. Nath, Maximum hardness and   HSAB principles: An ab initio SCF study, Ind. J. Chem. 33A, 842 (1994).

  21. P. K. Chattaraj, S. Nath and A. B. Sannigrahi, Hardness, chemical potential and  valency profiles of molecules under internal rotation, J. Phys. Chem. 98, 9143 (1994).

 

1990 - 1991

  1. P. K. Chattaraj and A. B. Sannigrahi, A simple group theoretical derivation of the selection rules for rotational transitions, J. Chem. Edn.  67, 653 (1990).

  2. P. K. Chattaraj, First gradient corrections in Thomas-Fermi theory, Phys. Rev. A. 41, 6505 (1990). [PDF]

  3. P. K. Chattaraj, Nonlinear chemical dynamics, in Symmetries and singularity structures: Integrability and chaos in nonlinear dynamical systems, eds. M. Lakshmanan and M.   Daniel Springer- Verlag, Berlin, pp. 172 - 182 (1990).

  4. P. K. Chattaraj, Scattering of a structureless particle from different model euclidean and non- Euclidean lattices, Chem. Phys . Lett.  175, 613 (1990).

  5. B. M. Deb, P. K. Chattaraj   and S. Mishra, Time- dependent quantum-fluid density-functional study of high-energy proton-helium collisions, Phys. Rev. A, 43, 1248 (1991). [PDF]

  6. P. K. Chattaraj, A generalised cusp condition for Thomas- Fermi- Dirac- Weizsaker atoms, J. Math. Phys. Sci. 25, 19 (1991).

  7. R. G. Parr and P. K. Chattaraj, Principle of maximum hardness, J. Am. Chem. Soc., Communication, 113, 1854 (1991). [PDF]

  8. M. K. Harbola, P. K. Chattaraj and R. G. Parr, Aspects of the softness and hardness concepts of density functional theory, Israel J. Chem., Pauncz issue, 31, 395 (1991).

  9. P. K. Chattaraj, Atomic and molecular properties from the density functional definition of electronegativity, Curr. Sci, 61, 391 (1991).

  10. P. K. Chattaraj, P. K. Nandi and A. B. Sannigrahi, Improved hardness parameters for molecules, Proc. Indian Acad. Sci.(Chem. Sci.)  103, 583 (1991).

  11. P. K. Chattaraj, H. Lee and R. G. Parr, HSAB principle, J. Am. Chem. Soc. Communication, 113, 1855 (1991). [PDF]

 

1984 - 1989

  1. P. K. Chattaraj and B. M. Deb, Role of kinetic energy in density functional theory, J. Sci. Ind. Res. 43, 238 (1984).

  2. S. Haq, P. K. Chattaraj and B. M. Deb, A new form for the kinetic energy density functional for many-electron systems, Chem. Phys. Lett. 111, 79 (1984).

  3. P. K. Chattaraj and B. M. Deb, Uncertainty corrections to the Thomas-Fermi theory, Chem. Phys. Lett.  121, 143 (1985).

  4. P. K. Chattaraj, A. Mukherjee, M. P. Das and B. M. Deb, Improved Z-dependence of the ground-state energies of neutral atoms, Proc. Indian Acad. Sci. (chem. Sci.), S.Basu Spl. Issue, 96, 231 (1986).

  5. B. M. Deb and P. K. Chattaraj, Comments on  the  correlation between  the  Weizsacker  correction and the  binding  energy  of  diatomic molecules, Theor. Chim. Acta, 69, 259 (1986).

  6. P. K. Chattaraj, S. Rao Koneru and B. M. Deb, Stability analysis of finite difference schemes for quantum mechanical equations of motion, J. Comp. Phys, 72 , 504 (1987).

  7. B. M. Deb and P. K. Chattaraj, How can density functional theory be   excited   from   the ground state?, Proc. Indian Acad. Sci. (Chem.Sci), T.T.C. Spl. Issue 99, 67 (1987).

  8. H. Singh and P. K. Chattaraj, On scattering from model fractal  lattices, Proc. Indian Acad. Sci. (Chem. Sci.),  T.T.C. Spl. Issue,  99, 47, (1987).

  9. B. M. Deb and P. K. Chattaraj, Generalized   nonlinear   Schrodinger equations in quantum fluid dynamics, in Solitons: Introduction and applications, ed. M. Lakshmanan, Springer Verlag, Berlin, pp. 392-398 (1988).

  10. B. M. Deb and P. K. Chattaraj, New quadratic non-differential Thomas- Fermi-Dirac- Type equation for atoms, Phys. Rev. A 37, 4030 (1988). [PDF]

  11. H. Singh and P. K. Chattaraj, Scattering from a model fractal lattice of dimension less than one, Phys.  Lett.A, 128, 355 (1988).

  12. B. M. Deb and P. K. Chattaraj, Quantum fluid density functional theory of time-dependent phenomena: Ion- atom collisions, Chem. Phys. Lett., 148, 550 (1988).                                        

  13. B. M. Deb and P. K. Chattaraj, Density functional and hydrodynamical approach   to   ion- atom collisions through a new generalized nonlinear Schrodinger equation, Phys. Rev. A, 39, 1696 (1989). [PDF]

  14. P. K. Chattaraj, A pseudo-scattering technique for bound state calculation within density functional theory, Chem. Phys. Lett., 154, 541 (1989).

  15. B. M. Deb  and  P. K. Chattaraj, Application of a new nonrelativistic self-consistent-field method to heavy closed-shell atoms, J. Indian Chem. Soc., Acharya P. C. Ray    Spl. Issue,  66, 593 (1989).

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