Publications
Journal Publications
G. Jana, A. Mitra, S. Pan, S. Sural and P. K. Chattaraj,"Modified Particle Swarm Optimization Algorithms for the Generation of Stable Structures of Carbon Clusters, Cn (n = 3–6, 10)" Front. Chem., (2019), 2019
M. Ghara and P. K. Chattaraj,"A Computational Study on Hydrogenation of CO2, Catalyzed by a Bridged B/N Frustrated Lewis Pair" Struct. Chem., (2019), 30, 1067–1077, 2019
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). Also published , 2017
V. Sharma, D. De, R. Saha, R. Das, P. K. Chattaraj and P. K. Bharadwaj,"A Cu(II)-MOF Capable of Fixing CO2 From Air and Showing High Capacity H2 and CO2 Adsorption" Chem. Commun. (2017), 53, 13371-13374., 2017
R. Miranda-Quintana, P. K. Chattaraj and P. Ayers,"Finite temperature grand canonical ensemble study of the minimum electrophilicity principle" J. Chem. Phys. (2017) 147, 124103., 2017
R. Saha, B. Mandal and P. K. Chattaraj,"HNgBeF3 (Ng = Ar - Rn): Superhalogen Supported Noble Gas Insertion Compounds" Int. J. Quantum Chem. (2017) 115, e25499 DOI: 10.1002/qua.25499., 2017
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) 29, 425201., 2017
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) 19, 24448-24452., 2017
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., 2017
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., 2017
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., 2017
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., 2017
M. Homray, A. Misra and P. K. Chattaraj ,"Aromaticity in the light of magnetic criterion" Curr. Org. Chem. (2017) 21, 1., 2017
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., 2017
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., 2017
R. Saha, S. Kar, S. Pan, G. Mart?nez-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., 2017
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. , 2017
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) 129, 849?858. , 2017
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., 2017
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., 2016
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. , 2016
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., 2016
D. Chakraborty and P. K. Chattaraj ,"Possible Sequestration of Polar Gas Molecules by Superhalogen Supported Aluminium Nitride Nanoflakes" J. Mol. Model., (2016) 22, 271., 2016
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., 2016
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., 2016
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., 2016
S. Pan, R. Saha, S. Mandal, S. Mondal, A. Gupta, H. M. Fern?ndez, G. Merino and P. K. Chattaraj ,"Selectivity in Gas Adsorption by Molecular Cucurbit[6]uril" J. Phys. Chem. C, (2016) 120, 13911?13921., 2016
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. , 2016
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., 2016
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., 2016
S. Kar and P. K. Chattaraj,"Solution of the "Classical" Schrodinger equation for a driven symmetric triple well: A comparison with its classical counterpart" Int. J. Quantum Chem., (2016) 116, 1224?1243., 2016
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., 2016
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., 2016
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., 2016
S. Mandal, S. Nandi, A. Anoop and P. K. Chattaraj ,"Viability of Aromatic All-Pnictogen Anions" Phys. Chem. Chem. Phys., (2016) 18, 11738--11745., 2016
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., 2016
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., 2016
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. , 2016
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., 2015
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., 2015
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. , 2015
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., 2015
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., 2015
S. Mondal, S. Pan, D. Deb, S. Giri, S. Duley, S. Radenkovi?, 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. , 2015
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., 2015
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. , 2015
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., 2015
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. , 2015
G. MartÃnez-Guajardo, J. L. Cabellos, A. DÃaz-Celaya, S. Pan, R. Islas, P. K. Chattaraj, T. Heine, and G. Merino,"Dynamical behavior of Borospherene: A Nanobubble" Sci. Rep., (2015), 5, 11287., 2015
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., 2015
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., 2015
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., 2015
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., 2015
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., 2015
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., 2015
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., 2015
S. Sengupta, M. Khatua, and P. K. Chattaraj,"Bohmian trajectory from the "classical" Schrödinger equation" Chaos, (2014) 24, 043123., 2014
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), 2014
R. Das and P. K. Chattaraj,"Host-Guest Interactions in ExBox4+" ChemPhysChem (2014) 15, 4108., 2014
J.-L. Vigneresse, L. Truche, and P. K. Chattaraj,"Metals (copper) segregation in magmas" Lithos, (2014) 208-209, 462., 2014
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)., 2014
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), 2014
S. Mondal, and P. K. Chattaraj,"Noble Gas Encapsulation: Clathrate Hydrates and their HF Doped Analogues" Phys. Chem. Chem. Phys., (2014) 16, 17943., 2014
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), 2014
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)., 2014
S. Pan, D. Moreno, G. Merino, and P. K. Chattaraj,"Stability of the Noble Gas bound SiH3+ Clusters" ChemPhysChem (2014) 15, 3554., 2014
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.), 2014
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), 2014
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., 2014
J. M. Azpiroz, R. Islas, D. Moreno, M. A Fernández Herrera, S. Pan, P. K. Chattaraj, G. MartÃnez-Guajardo, J. M. Ugalde, and G. Merino,"Carbo-Cages: A Computational Study" J. Org. Chem. (2014) 79, 5463., 2014
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.), 2014
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., 2014
D. Moreno, S. Pan, G. MartÃnez-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., 2014
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., 2014
M. Khatua, S. Pan, and P. K. Chattaraj ,"Confinement Induced Binding of Noble Gas Atoms" J. Chem. Phys. (2014) 140, 164306., 2014
R. Das and P. K. Chattaraj,"Guest-Host Interaction in an Aza Crown Analogue" Int. J. Quantum Chem. (2014) 114, 708. , 2014
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)., 2014
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), 2014
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., 2014
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., 2014
S. Mondal, S. Ghosh, and P. K. Chattaraj,"A Molecular Dynamics Study on SI Hydrogen Hydrate" J. Mol. Model, (2013) 19, 2785,
Conference Publications
