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Number of items: 375. Pal, Ranita ; Ghara, Manas ; Chattaraj, Pratim Kumar (2022) Activation of Small Molecules and Hydrogenation of CO2 Catalyzed by Frustrated Lewis Pairs Catalysts, 12 (2). p. 201. ISSN 2073-4344 Das, Prasenjit ; Chattaraj, Pratim Kumar (2022) BSinGe4−n+ (n = 0−2): prospective systems containing planar tetracoordinate boron (ptB) Journal of Chemical Sciences, 135 (1). ISSN 0973-7103 Das, Prasenjit ; Patra, Shanti Gopal ; Chattaraj, Pratim Kumar (2022) CB6Al0/+: Planar hexacoordinate boron (phB) in the global minimum structure Physical Chemistry Chemical Physics, 24 (37). pp. 22634-22644. ISSN 1463-9076 Das, Prasenjit ; Chattaraj, Pratim Kumar (2022) CSiGaAl 2 −/0 and CGeGaAl 2 −/0 having planar tetracoordinate carbon atoms in their global minimum energy structures Journal of Computational Chemistry, 43 (13). pp. 894-905. ISSN 0192-8651 Das, Prasenjit ; Khatun, Maya ; Anoop, Anakuthil ; Chattaraj, Pratim Kumar (2022) CSinGe4−n2+ (n = 1–3): prospective systems containing planar tetracoordinate carbon (ptC) Physical Chemistry Chemical Physics, 24 (27). pp. 16701-16711. ISSN 1463-9076 Chakraborty, Bhrigu ; Jha, Ruchi ; Kar, Susmita ; Chattaraj, Pratim Kumar (2022) Controlling Tunneling Oscillation and Quantum Localization in an Asymmetric Double-Well Potential: A Bohmian Perspective The Journal of Physical Chemistry A, 126 (29). pp. 4834-4847. ISSN 1089-5639 Pal, Ranita ; Chattaraj, Pratim Kumar (2022) Electrophilicity index revisited Journal of Computational Chemistry . ISSN 0192-8651 Patra, Shanti Gopal ; Jha, Ruchi ; Mondal, Himangshu ; Chattaraj, Pratim Kumar (2022) Fischer and Schrock carbene complexes in the light of global and local electrophilicity‐based descriptors Journal of Physical Organic Chemistry . ISSN 0894-3230 Poddar, Arpita ; Chattaraj, Pratim Kumar (2022) Li 4 EPc : A metallo‐organic electride comprising metal‐nitrogen bonds International Journal of Quantum Chemistry, 122 (6). ISSN 0020-7608 Saha, Ranajit ; Das, Prasenjit ; Chattaraj, Pratim Kumar (2022) Molecular Electrides: An In Silico Perspective ChemPhysChem, 23 (23). ISSN 1439-4235 Chattaraj, Pratim Kumar ; PATRA, SHANTI GOPAL ; Chattaraj, Pratim Kumar (2022) Molecular Electronic Excitation and Minimum Electrophilicity Principle SSRN Electronic Journal . ISSN 1556-5068 Pal, Ranita ; Poddar, Arpita ; Chattaraj, Pratim Kumar (2022) On the Periodicity of the Information Theory and Conceptual DFT-Based Reactivity Descriptors The Journal of Physical Chemistry A, 126 (39). pp. 6801-6813. ISSN 1089-5639 Ghara, Manas ; Giri, Santanab ; Das, Prasenjit ; Chattaraj, Pratim Kumar (2022) Possible C-F bond activation by B(C6F5)3/lutidine and Al(C6F5)3/lutidine frustrated Lewis pair: an in silico study Journal of Chemical Sciences, 134 (1). ISSN 0974-3626 Jha, Ruchi ; Jana, Gourhari ; Chattaraj, Pratim K. (2022) Possible catalytic activity of N,N-coordinated mono-cationic copper bound Pyrazol-1-yl(1H-pyrrol-2-yl)methanone complex: a computational study Proceedings of the Indian National Science Academy, 88 (2). pp. 172-185. ISSN 0370-0046 Mondal, Himangshu ; Patra, Shanti Gopal ; Chattaraj, Pratim Kumar (2022) Small molecule activation and dehydrogenation of an amine–borane system using frustrated Lewis pairs Structural Chemistry, 33 (6). pp. 1853-1865. ISSN 1040-0400 Das, Prasenjit ; Chattaraj, Pratim Kumar (2022) Stabilisation of Li(0)-Li(0) bond by normal and mesoionic carbenes and electride characteristics of the complexes Molecular Physics, 120 (7). ISSN 0026-8976 Das, Prasenjit ; Chattaraj, Pratim Kumar (2022) Structure and Bonding in Planar Hypercoordinate Carbon Compounds Chemistry, 4 (4). pp. 1723-1756. ISSN 2624-8549 Patra, Shanti Gopal ; Mondal, Himangshu ; Chattaraj, Pratim Kumar (2022) Variation in electrophilicity on electronic excitation Journal of Physical Organic Chemistry . ISSN 0894-3230 Pal, Ranita ; Chattaraj, Pratim Kumar (2021) Aromatic Clusters as Potential Hydrogen Storage Materials Frontiers in Energy Research, 9 . ISSN 2296-598X Pal, Ranita ; Poddar, Arpita ; Chattaraj, Pratim Kumar (2021) Atomic Clusters: Structure, Reactivity, Bonding, and Dynamics Frontiers in Chemistry, 9 . ISSN 2296-2646 Pal, Ranita ; Chattaraj, Pratim Kumar (2021) Biological Activity, Physical Properties, and Toxicity International Journal of Quantitative Structure-Property Relationships, 6 (3). pp. 25-34. ISSN 2379-7487 Nambiar, Sachin Ramesh ; Jana, Gourhari ; Chattaraj, Pratim Kumar (2021) Can superalkalis and superhalogens improve the efficacy of redox reactions? Chemical Physics Letters, 762 . p. 138131. ISSN 00092614 Pal, Ranita ; Chattaraj, Pratim Kumar (2021) Chemical reactivity from a conceptual density functional theory perspective Journal of the Indian Chemical Society, 98 (1). p. 100008. ISSN 00194522 Das, Prasenjit ; Chattaraj, Pratim Kumar (2021) Comparison Between Electride Characteristics of Li3@B40 and Li3@C60 Frontiers in Chemistry, 9 . ISSN 2296-2646 Sarkar, Utpal ; Chattaraj, Pratim Kumar (2021) Conceptual DFT based electronic structure principles in a dynamical context Journal of the Indian Chemical Society, 98 (7). p. 100098. ISSN 00194522 Chakraborty, Debdutta ; Chattaraj, Pratim Kumar (2021) Conceptual density functional theory based electronic structure principles Chemical Science, 12 (18). pp. 6264-6279. ISSN 2041-6520 Mitra, Arka ; Jana, Gourhari ; Pal, Ranita ; Gaikwad, Pratiksha ; Sural, Shamik ; Chattaraj, Pratim Kumar (2021) Determination of stable structure of a cluster using convolutional neural network and particle swarm optimization Theoretical Chemistry Accounts, 140 (3). ISSN 1432-881X Jha, Ruchi ; Giri, Santanab ; Chattaraj, Pratim K. (2021) Does confinement alter the ionization energy and electron affinity of atoms? The European Physical Journal D, 75 (3). ISSN 1434-6060 Pan, Sudip ; Merino, Gabriel ; Chattaraj, Pratim K. (2021) Editorial: “Changing the Perspective of the Noble Gas Reactivity” Frontiers in Chemistry, 9 . ISSN 2296-2646 Jha, Ruchi ; Giri, Santanab ; Chattaraj, Pratim K. (2021) Effect of confinement on the behavior of superhalogen and superalkali Computational and Theoretical Chemistry, 1206 . p. 113491. ISSN 2210271X Das, Prasenjit ; Chattaraj, Pratim Kumar (2021) Electride characteristics of M2(η5-E5)2 (M = Be, Mg; E = Sb5-) Structural Chemistry, 32 (6). pp. 2107-2114. ISSN 1040-0400 Jana, Gourhari ; Mondal, Himangshu ; Chattaraj, Pratim Kumar (2021) H2 adsorption by noble gas insertion compounds: A computational study Journal of the Indian Chemical Society, 98 (5). p. 100060. ISSN 00194522 Das, Prasenjit ; Chattaraj, Pratim Kumar (2021) In Silico Studies on Selected Neutral Molecules, CGa2Ge2, CAlGaGe2, and CSiGa2Ge Containing Planar Tetracoordinate Carbon Atoms, 9 (3). p. 65. ISSN 2218-2004 Guo, Chunna ; He, Xin ; Rong, Chunying ; Lu, Tian ; Liu, Shubin ; Chattaraj, Pratim Kumar (2021) Local Temperature as a Chemical Reactivity Descriptor The Journal of Physical Chemistry Letters, 12 (23). pp. 5623-5630. ISSN 1948-7185 Pal, Ranita ; Chattaraj, Pratim Kumar (2021) Possible effects of fluxionality of a cavitand on its catalytic activity through confinement Physical Chemistry Chemical Physics, 23 (30). pp. 15817-15834. ISSN 1463-9076 Das, Prasenjit ; Chattaraj, Pratim Kumar (2021) Substituent Effects on Electride Characteristics of Mg2(η5-C5H5)2: A Theoretical Study The Journal of Physical Chemistry A, 125 (28). pp. 6207-6220. ISSN 1089-5639 Kaya, Savaş ; Chattaraj, P.K. ; Serdaroğlu, Goncagül (2021) Two empirical formulae for estimating standard entropy of inorganic ionic solids and a possible connection between two associated electronic structure principles Polyhedron, 202 . p. 115207. ISSN 02775387 Jana, Gourhari ; Pal, Ranita ; Chattaraj, Pratim Kumar (2021) XNgNSi (X = HCC, F; Ng = Kr, Xe, Rn): A New Class of Metastable Insertion Compounds Containing Ng–C/F and Ng–N Bonds and Possible Isomerization therein The Journal of Physical Chemistry A, 125 (49). pp. 10514-10523. ISSN 1089-5639 Mondal, Himangshu ; Ghara, Manas ; Chattaraj, Pratim Kumar (2021) A computational investigation of the activation of allene (H2C = C = CHR; R = H, CH3, CN) by a frustrated phosphorous/boron Lewis pair Chemical Physics Letters, 774 . p. 138623. ISSN 00092614 Ghara, Manas ; Chattaraj, Pratim Kumar (2020) Can a decrease in anti-aromaticity increase the dihydrogen activation ability of a frustrated phosphorous/borane Lewis pair?: a DFT study Theoretical Chemistry Accounts, 139 (12). ISSN 1432-881X Geerlings, Paul ; Chamorro, Eduardo ; Chattaraj, Pratim Kumar ; De Proft, Frank ; Gázquez, José L. ; Liu, Shubin ; Morell, Christophe ; Toro-Labbé, Alejandro ; Vela, Alberto ; Ayers, Paul (2020) Conceptual density functional theory: status, prospects, issues Theoretical Chemistry Accounts, 139 (2). ISSN 1432-881X Ghara, Manas ; Giri, Santanab ; Chattaraj, Pratim Kumar (2020) Cycloaddition Reactions between H2C = CHR (R = H, CN, CH3) and a Cyclic P/B Frustrated Lewis Pair: A DFT Study The Journal of Physical Chemistry A, 124 (22). pp. 4455-4462. ISSN 1089-5639 Jana, Gourhari ; Chattaraj, Pratim K. (2020) Effect of substitution on the bonding in He dimer confined within dodecahedrane: A computational study Journal of Computational Chemistry, 41 (28). pp. 2398-2405. ISSN 0192-8651 Das, Prasenjit ; Chattaraj, Pratim Kumar (2020) Electride Characteristics of Some Binuclear Sandwich Complexes of Alkaline Earth Metals, M2(η5-L)2 (M = Be, Mg; L = C5H5–, N5–, P5–, As5–) The Journal of Physical Chemistry A, 124 (47). pp. 9801-9810. ISSN 1089-5639 Das, Prasenjit ; Saha, Ranajit ; Chattaraj, Pratim K. (2020) Encapsulation of Mg2 inside a C60 cage forms an electride Journal of Computational Chemistry, 41 (17). pp. 1645-1653. ISSN 01928651 Saha, Ranajit ; Pan, Sudip ; Chattaraj, Pratim K. ; Merino, Gabriel (2020) Filling the void: controlled donor–acceptor interaction facilitates the formation of an M–M single bond in the zero oxidation state of M (M = Zn, Cd, Hg) Dalton Transactions, 49 (4). pp. 1056-1064. ISSN 1477-9226 Mitra, Arka ; Jana, Gourhari ; Agrawal, Prachi ; Sural, Shamik ; Chattaraj, Pratim K. (2020) Integrating firefly algorithm with density functional theory for global optimization of Al42− clusters Theoretical Chemistry Accounts, 139 (2). ISSN 1432-881X Pan, Sudip ; Jana, Gourhari ; Saha, Ranajit ; Zhao, Lili ; Chattaraj, Pratim K. (2020) Intriguing structural, bonding and reactivity features in some beryllium containing complexes Physical Chemistry Chemical Physics, 22 (47). pp. 27476-27495. ISSN 1463-9076 Pal, Ranita ; Jana, Gourhari ; Chattaraj, Pratim Kumar (2020) Ligand stabilized transient “MNC” and its influence on MNC → MCN isomerization process: a computational study (M = Cu, Ag, and Au) Theoretical Chemistry Accounts, 139 (1). ISSN 1432-881X Ghara, Manas ; Chattaraj, Pratim Kumar (2020) Noble Gas Binding Ability of an Au(I) Cation Stabilized by a Frustrated Lewis Pair: A DFT Study Frontiers in Chemistry, 8 . ISSN 2296-2646 Jana, Gourhari ; Pal, Ranita ; Sural, Shamik ; Chattaraj, Pratim Kumar (2020) Quantitative structure‐toxicity relationship: An “in silico study” using electrophilicity and hydrophobicity as descriptors International Journal of Quantum Chemistry, 120 (6). ISSN 0020-7608 Morales-Bayuelo, Alejandro ; Sánchez-Márquez, Jesús ; Jana, Gourhari ; Chattaraj, Pratim Kumar (2020) A conceptual DFT analysis of the plausible mechanism of some pericyclic reactions Structural Chemistry, 31 (5). pp. 1745-1756. ISSN 1040-0400 Homray, Manoswita ; Mondal, Sukanta ; Misra, Anirban ; Chattaraj, P. K. (2019) Bond stretch isomerism in Be32−driven by the Renner–Teller effect Physical Chemistry Chemical Physics, 21 (15). pp. 7996-8003. ISSN 1463-9076 Chakraborty, Debdutta ; Chattaraj, Pratim Kumar (2019) Bonding, Reactivity, and Dynamics in Confined Systems The Journal of Physical Chemistry A, 123 (21). pp. 4513-4531. ISSN 1089-5639 Saha, Ranajit ; Das, Prasenjit ; Chattaraj, Pratim Kumar (2019) A Complex Containing Four Magnesium Atoms and Two Mg–Mg Bonds Behaving as an Electride European Journal of Inorganic Chemistry, 2019 (38). pp. 4105-4111. ISSN 1434-1948 Ghara, Manas ; Pan, Sudip ; Chattaraj, Pratim K. (2019) Donor–Acceptor vs Electron-Shared Bonding: Triatomic SinC3–n (n ≤ 3) Clusters Stabilized by Cyclic Alkyl(amino) Carbene The Journal of Physical Chemistry A, 123 (50). pp. 10764-10771. ISSN 1089-5639 Saha, Ranajit ; Jana, Gourhari ; Pan, Sudip ; Merino, Gabriel ; Chattaraj, Pratim Kumar (2019) How Far Can One Push the Noble Gases Towards Bonding?: A Personal Account Molecules, 24 (16). p. 2933. ISSN 1420-3049 Pal, Ranita ; Pal, Goutam ; Jana, Gourhari ; Chattaraj, Pratim Kumar (2019) An In Silico QSAR Model Study Using Electrophilicity as a Possible Descriptor Against T. Brucei International Journal of Chemoinformatics and Chemical Engineering, 8 (2). pp. 57-68. ISSN 2155-4110 Jana, Gourhari ; Jha, Ruchi ; Pan, Sudip ; Chattaraj, Pratim Kumar (2019) Microsolvation of lithium–phosphorus double helix: a DFT study Theoretical Chemistry Accounts, 138 (6). ISSN 1432-881X Jana, Gourhari ; Mitra, Arka ; Pan, Sudip ; Sural, Shamik ; Chattaraj, Pratim K. (2019) Modified Particle Swarm Optimization Algorithms for the Generation of Stable Structures of Carbon Clusters, Cn (n = 3–6, 10) Frontiers in Chemistry, 7 . ISSN 2296-2646 Pan, Sudip ; Jana, Gourhari ; Merino, Gabriel ; Chattaraj, Pratim K. (2019) Noble‐Noble Strong Union: Gold at Its Best to Make a Bond with a Noble Gas Atom ChemistryOpen, 8 (2). pp. 173-187. ISSN 2191-1363 Saha, Ranajit ; Pan, Sudip ; Merino, Gabriel ; Chattaraj, Pratim K. (2019) Unprecedented Bonding Situation in Viable E 2 (NHB Me ) 2 (E=Be, Mg; NHB Me =(HCN Me ) 2 B) Complexes: Neutral E 2 Forms a Single E−E Covalent Bond Angewandte Chemie International Edition, 58 (25). pp. 8372-8377. ISSN 1433-7851 Saha, Ranajit ; Pan, Sudip ; Merino, Gabriel ; Chattaraj, Pratim K. (2019) Unprecedented Bonding Situation in Viable E2(NHBMe)2(E=Be, Mg; NHBMe=(HCNMe)2B) Complexes: Neutral E2Forms a Single E−E Covalent Bond Angewandte Chemie . ISSN 0044-8249 Wang, Bin ; Rong, Chunying ; Chattaraj, Pratim K. ; Liu, Shubin (2019) A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge Theoretical Chemistry Accounts, 138 (12). ISSN 1432-881X Ghara, Manas ; Chattaraj, Pratim K. (2019) A computational study on hydrogenation of CO2, catalyzed by a bridged B/N frustrated Lewis pair Structural Chemistry, 30 (3). pp. 1067-1077. ISSN 1040-0400 Ghara, Manas ; Pan, Sudip ; Chattaraj, Pratim K. (2019) A theoretical investigation on boron–ligand cooperation to activate molecular hydrogen by a frustrated Lewis pair and subsequent reduction of carbon dioxide Physical Chemistry Chemical Physics, 21 (38). pp. 21267-21277. ISSN 1463-9076 Saha, Ranajit ; Chattaraj, Pratim K. (2018) Activation of Small Molecules (H2, CO2, N2O, CH4, and C6H6) by a Porphyrinoid-Based Dimagnesium(I) Complex, an Electride ACS Omega, 3 (12). pp. 17199-17211. ISSN 2470-1343 Jana, Gourhari ; Pan, Sudip ; Rodríguez-Kessler, P. L. ; Merino, Gabriel ; Chattaraj, Pratim K. (2018) Adsorption of Molecular Hydrogen on Lithium–Phosphorus Double-Helices The Journal of Physical Chemistry C, 122 (49). pp. 27941-27946. ISSN 1932-7447 Morales-Bayuelo, Alejandro ; Sánchez-Márquez, Jesús ; Jana, Gourhari ; Chattaraj, Pratim Kumar (2018) Analyzing torquoselectivity in a series of unusual ring-opening reactions through bond reactivity indices and the adaptive natural density partitioning method International Journal of Quantum Chemistry, 118 (23). e25778. ISSN 00207608 Homray, Manoswita ; Misra, Anirban ; Chattaraj, Pratim K. (2018) Aromaticity in the Light of Magnetic Criteria Current Organic Chemistry, 21 (27). ISSN 13852728 Pan, Sudip ; Kar, Susmita ; Saha, Ranajit ; Osorio, Edison ; Zarate, Ximena ; Zhao, Lili ; Merino, Gabriel ; Chattaraj, Pratim K. (2018) Boron Nanowheels with Axles Containing Noble Gas Atoms: Viable Noble Gas Bound M©B10−Clusters (M=Nb, Ta) Chemistry - A European Journal, 24 (14). pp. 3590-3598. ISSN 09476539 Ghara, Manas ; Chakraborty, Debdutta ; Chattaraj, Pratim K. (2018) Confinement induced catalytic activity in a Diels-Alder reaction: comparison among various CB[n], n = 6–8, cavitands Journal of Molecular Modeling, 24 (9). ISSN 1610-2940 Jana, Gourhari ; Pan, Sudip ; Osorio, Edison ; Zhao, Lili ; Merino, Gabriel ; Chattaraj, Pratim K. (2018) Cyanide–isocyanide isomerization: stability and bonding in noble gas inserted metal cyanides (metal = Cu, Ag, Au) Physical Chemistry Chemical Physics, 20 (27). pp. 18491-18502. ISSN 1463-9076 Tsuneda, Takao ; Singh, Raman Kumar ; Chattaraj, Pratim Kumar (2018) Diagrams for comprehensive molecular orbital-based chemical reaction analyses: reactive orbital energy diagrams Physical Chemistry Chemical Physics, 20 (20). pp. 14211-14222. ISSN 1463-9076 Majumder, Ayan ; Ghara, Manas ; Chattaraj, Pratim K. (2018) Exohedral complexation of B39- with ECp∗+ half-sandwich complexes (E Si, Ge, Sn, Pb): A DFT study Computational and Theoretical Chemistry, 1140 . pp. 49-55. ISSN 2210271X Ghara, Manas ; Chattaraj, Pratim K. (2018) Fixation of nitrous oxide (N2 O) by 1, 4, 2, 5-diazadiborinine: A DFT study International Journal of Quantum Chemistry, 118 (14). e25593. ISSN 00207608 Pan, Sudip ; Jana, Gourhari ; Ravell, Estefanía ; Zarate, Ximena ; Osorio, Edison ; Merino, Gabriel ; Chattaraj, Pratim K. (2018) Frontispiece: Stable NCNgNSi (Ng=Kr, Xe, Rn) Compounds with Covalently Bound C-Ng-N Unit: Possible Isomerization of NCNSi through the Release of the Noble Gas Atom Chemistry - A European Journal, 24 (12). ISSN 09476539 Saha, Ranajit ; K. Bharadwaj, Parimal ; K. Chattaraj, Pratim (2018) How To Store Hydrogen, A Possible Future Fuel To Tackle The Energy Crisis And Environmental Pollution Science Trends . Pal, Ranita ; Jana, Gourhari ; Sural, Shamik ; Chattaraj, Pratim Kumar (2018) Hydrophobicity versus electrophilicity: A new protocol toward quantitative structure-toxicity relationship Chemical Biology & Drug Design, 93 (6). pp. 1083-1095. ISSN 17470277 Jana, Gourhari ; Pan, Sudip ; Merino, Gabriel ; Chattaraj, Pratim K. (2018) Noble Gas Inserted Metal Acetylides (Metal = Cu, Ag, Au) The Journal of Physical Chemistry A, 122 (37). pp. 7391-7401. ISSN 1089-5639 Pan, Sudip ; Ghara, Manas ; Kar, Susmita ; Zarate, Ximena ; Merino, Gabriel ; Chattaraj, Pratim K. (2018) Noble gas encapsulated B40 cage Physical Chemistry Chemical Physics, 20 (3). pp. 1953-1963. ISSN 1463-9076 Saha, Ranajit ; Pan, Sudip ; Chattaraj, Pratim K. (2018) Stabilization of Boron–Boron Triple Bonds by Mesoionic Carbenes ACS Omega, 3 (10). pp. 13720-13730. ISSN 2470-1343 Saha, Ranajit ; Sharma, Vivekanand ; De, Dinesh ; Bharadwaj, Parimal K. ; Chattaraj, Pratim K. (2018) A (T–P) phase diagram for the adsorption/desorption of carbon dioxide and hydrogen in a Cu(II)-MOF Polyhedron, 153 . pp. 254-260. ISSN 02775387 Mitikiri, Praveen ; Jana, Gourhari ; Sural, Shamik ; Chattaraj, Pratim K. (2018) A machine learning technique toward generating minimum energy structures of small boron clusters International Journal of Quantum Chemistry, 118 (17). e25672. ISSN 00207608 Mondal, Sukanta ; Goswami, Tamal ; Jana, Gourhari ; Misra, Anirban ; Chattaraj, Pratim Kumar (2018) A possible reason behind the initial formation of pentagonal dodecahedron cavities in sI-methane hydrate nucleation: A DFT study Chemical Physics Letters, 691 . pp. 415-420. ISSN 00092614 Jana, Gourhari ; Pan, Sudip ; Chattaraj, Pratim K. (2017) Binding of Small Gas Molecules by Metal–Bipyridyl Monocationic Complexes (Metal = Cu, Ag, Au) and Possible Bond Activations Therein The Journal of Physical Chemistry A, 121 (19). pp. 3803-3817. ISSN 1089-5639 Chakraborty, Debdutta ; Das, Ranjita ; Chattaraj, Pratim Kumar (2017) Change in optoelectronic properties of ExBox+4 on functionalization and guest encapsulation Physical Chemistry Chemical Physics, 19 (34). pp. 23373-23385. ISSN 1463-9076 Chakraborty, Debdutta ; Chattaraj, Pratim Kumar (2017) Confinement induced thermodynamic and kinetic facilitation of some Diels-Alder reactions inside a CB[7] cavitand Journal of Computational Chemistry, 39 (3). pp. 151-160. ISSN 01928651 Chakraborty, Debdutta ; Das, Ranjita ; Chattaraj, Pratim Kumar (2017) Cover Picture: 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 16/2017) ChemPhysChem, 18 (16). p. 2134. ISSN 14394235 Chakraborty, Debdutta ; Das, Ranjita ; Chattaraj, Pratim Kumar (2017) 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, 18 (16). pp. 2162-2170. ISSN 14394235 Chakraborty, Debdutta ; Chattaraj, Pratim Kumar (2017) Effect of functionalization of boron nitride flakes by main group metal clusters on their optoelectronic properties Journal of Physics: Condensed Matter, 29 (42). p. 425201. ISSN 0953-8984 Pan, Sudip ; Jana, Gourhari ; Gupta, Ashutosh ; Merino, Gabriel ; Chattaraj, Pratim K. (2017) Endohedral gas adsorption by cucurbit[7]uril: a theoretical study Physical Chemistry Chemical Physics, 19 (36). pp. 24448-24452. ISSN 1463-9076 Miranda-Quintana, Ramón Alain ; Chattaraj, Pratim K. ; Ayers, Paul W. (2017) Finite temperature grand canonical ensemble study of the minimum electrophilicity principle The Journal of Chemical Physics, 147 (12). p. 124103. ISSN 0021-9606 Saha, Ranajit ; Mandal, Bijoya ; Chattaraj, Pratim K. (2017) HNgBeF3 (Ng = Ar-Rn): Superhalogen-supported noble gas insertion compounds International Journal of Quantum Chemistry, 118 (5). e25499. ISSN 00207608 Chakraborty, Debdutta ; Chattaraj, Pratim Kumar (2017) Host-guest interactions between octa acid and cations/nucleobases Journal of Computational Chemistry, 39 (3). pp. 161-175. ISSN 01928651 Jana, Gourhari ; Pan, Sudip ; Merino, Gabriel ; Chattaraj, Pratim K. (2017) MNgCCH (M = Cu, Ag, Au; Ng = Xe, Rn): The First Set of Compounds with M–Ng–C Bonding Motif The Journal of Physical Chemistry A, 121 (34). pp. 6491-6499. ISSN 1089-5639 PAN, SUDIP ; SAHA, RANAJIT ; GUPTA, ASHUTOSH ; CHATTARAJ, PRATIM K (2017) Modeling of 1-D Nanowires and analyzing their Hydrogen and Noble Gas Binding Ability Journal of Chemical Sciences, 129 (7). pp. 849-858. ISSN 0974-3626 Saha, Ranajit ; Pan, Sudip ; Chattaraj, Pratim K. (2017) NgMCp+: Noble Gas Bound Half-Sandwich Complexes (Ng = He–Rn, M = Be–Ba, and Cp = η5-C5H5) The Journal of Physical Chemistry A, 121 (18). pp. 3526-3539. ISSN 1089-5639 Chakraborty, Debdutta ; Chattaraj, Pratim Kumar (2017) Reactions involving some gas molecules through sequestration on Al12 Be cluster: An electron density based study Journal of Computational Chemistry, 39 (10). pp. 535-545. ISSN 01928651 Pan, Sudip ; Chattaraj, Pratim K. (2017) Role of Lithium Decoration on Hydrogen Storage Potential Journal of the Mexican Chemical Society, 56 (3). ISSN 1870-249X Saha, Ranajit ; Kar, Susmita ; Pan, Sudip ; Martínez-Guajardo, Gerardo ; Merino, Gabriel ; Chattaraj, Pratim K. (2017) A Spinning Umbrella: Carbon Monoxide and Dinitrogen Bound MB12– Clusters (M = Co, Rh, Ir) The Journal of Physical Chemistry A, 121 (15). pp. 2971-2979. ISSN 1089-5639 Kar, Susmita ; Chattaraj, Pratim Kumar (2017) Tunneling and quantum localization in chaos-driven symmetric triple well potential: An approach using quantum theory of motion International Journal of Quantum Chemistry, 118 (10). e25531. ISSN 00207608 Pan, Sudip ; Saha, Ranajit ; Mandal, Subhajit ; Chattaraj, Pratim K. (2016) 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 Physical Chemistry Chemical Physics, 18 (17). pp. 11661-11676. ISSN 1463-9076 Saha, Ranajit ; Pan, Sudip ; Mandal, Subhajit ; Orozco, Mesias ; Merino, Gabriel ; Chattaraj, Pratim K. (2016) ChemInform Abstract: Noble Gas Supported B3+Cluster: Formation of Strong Covalent Noble Gas-Boron Bonds. ChemInform, 47 (44). ISSN 09317597 Jana, Gourhari ; Saha, Ranajit ; Pan, Sudip ; Kumar, Anand ; Merino, Gabriel ; Chattaraj, Pratim K. (2016) Noble Gas Binding Ability of Metal-Bipyridine Monocationic Complexes (Metal=Cu, Ag, Au): A Computational Study ChemistrySelect, 1 (18). pp. 5842-5849. ISSN 23656549 Saha, Ranajit ; Pan, Sudip ; Mandal, Subhajit ; Orozco, Mesías ; Merino, Gabriel ; Chattaraj, Pratim K. (2016) Noble gas supported B3+ cluster: formation of strong covalent noble gas–boron bonds RSC Advances, 6 (82). pp. 78611-78620. ISSN 2046-2069 Chakraborty, Debdutta ; Chattaraj, Pratim Kumar (2016) Optical response and gas sequestration properties of metal cluster supported graphene nanoflakes Physical Chemistry Chemical Physics, 18 (28). pp. 18811-18827. ISSN 1463-9076 Chakraborty, Debdutta ; Chattaraj, Pratim Kumar (2016) Possible sequestration of polar gas molecules by superhalogen supported aluminum nitride nanoflakes Journal of Molecular Modeling, 22 (11). ISSN 1610-2940 Ghosh, Asit ; Mandal, Subhajit ; Chattaraj, Pratim Kumar ; Banerjee, Prabal (2016) Ring Expansion of Donor–Acceptor Cyclopropane via Substituent Controlled Selective N-Transfer of Oxaziridine: Synthetic and Mechanistic Insights Organic Letters, 18 (19). pp. 4940-4943. ISSN 1523-7060 Pan, Sudip ; Saha, Ranajit ; Mandal, Subhajit ; Mondal, Sukanta ; Gupta, Ashutosh ; Fernández-Herrera, María A. ; Merino, Gabriel ; Chattaraj, Pratim K. (2016) Selectivity in Gas Adsorption by Molecular Cucurbit[6]uril The Journal of Physical Chemistry C, 120 (26). pp. 13911-13921. ISSN 1932-7447 Chakraborty, Debdutta ; Chattaraj, Pratim Kumar (2016) Sequestration and Activation of Small Gas Molecules on BN-Flakes and the Effect of Various Metal Oxide Molecules therein The Journal of Physical Chemistry C, 120 (49). pp. 27782-27799. ISSN 1932-7447 Kar, Susmita ; Kumar Chattaraj, Pratim (2016) Solution of the “Classical” Schrödinger equation for a driven symmetric triple well: A comparison with its classical counterpart International Journal of Quantum Chemistry, 116 (16). pp. 1224-1243. ISSN 00207608 Saha, Ranajit ; Pan, Sudip ; Chattaraj, Pratim (2016) Statistical Significance of the Maximum Hardness Principle Applied to Some Selected Chemical Reactions Molecules, 21 (11). p. 1477. ISSN 1420-3049 Ghara, Manas ; Pan, Sudip ; Kumar, Anand ; Merino, Gabriel ; Chattaraj, Pratim K. (2016) Structure, stability, and nature of bonding in carbon monoxide bound EX3+ complexes (E = group 14 element; X = H, F, Cl, Br, I) Journal of Computational Chemistry, 37 (24). pp. 2202-2211. ISSN 01928651 Mandal, Subhajit ; Nandi, Surajit ; Anoop, Anakuthil ; Chattaraj, Pratim Kumar (2016) Viability of aromatic all-pnictogen anions Physical Chemistry Chemical Physics, 18 (17). pp. 11738-11745. ISSN 1463-9076 GHARA, MANAS ; PAN, SUDIP ; DEB, JYOTIRMOY ; KUMAR, ANAND ; SARKAR, UTPAL ; CHATTARAJ, PRATIM KUMAR (2016) A computational study on structure, stability and bonding in Noble Gas bound metal Nitrates, Sulfates and Carbonates (Metal = Cu, Ag, Au) Journal of Chemical Sciences, 128 (10). pp. 1537-1548. ISSN 0974-3626 Pan, Sudip ; Saha, Ranajit ; Kumar, Anand ; Gupta, Ashutosh ; Merino, Gabriel ; Chattaraj, Pratim K. (2016) A noble interaction: An assessment of noble gas binding ability of metal oxides (metal = Cu, Ag, Au) International Journal of Quantum Chemistry, 116 (13). pp. 1016-1024. ISSN 00207608 Morales-Bayuelo, Alejandro ; Pan, Sudip ; Caballero, Julio ; Chattaraj, Pratim K. (2015) Analyzing torquoselectivity in electrocyclic ring opening reactions of trans-3,4-dimethylcyclobutene and 3-formylcyclobutene through electronic structure principles Physical Chemistry Chemical Physics, 17 (35). pp. 23104-23111. ISSN 1463-9076 Saha, Ranajit ; Pan, Sudip ; Merino, Gabriel ; Chattaraj, Pratim K. (2015) Comparative Study on the Noble-Gas Binding Ability of BeX Clusters (X = SO4, CO3, O) The Journal of Physical Chemistry A, 119 (25). pp. 6746-6752. ISSN 1089-5639 Chakraborty, Debdutta ; Chattaraj, Pratim Kumar (2015) Confinement induced binding in noble gas atoms within a BN-doped carbon nanotube Chemical Physics Letters, 621 . pp. 29-34. ISSN 00092614 Pan, Sudip ; Saha, Ranajit ; Chattaraj, Pratim (2015) Exploring the Nature of Silicon-Noble Gas Bonds in H3SiNgNSi and HSiNgNSi Compounds (Ng = Xe, Rn) International Journal of Molecular Sciences, 16 (12). pp. 6402-6418. ISSN 1422-0067 Kar, Susmita ; Carbó-Dorca, Ramon ; Chattaraj, Pratim K. (2015) Fermi accelerator: A new insight from quantum theory of motion International Journal of Quantum Chemistry, 115 (24). pp. 1733-1738. ISSN 00207608 Mondal, Sukanta ; Ghara, Manas ; Chattaraj, Pratim Kumar (2015) Hydrogen trapping potential of (HF)m (m=1–8) and (H2O)n (n=1–10) clusters Computational and Theoretical Chemistry, 1071 . pp. 18-26. ISSN 2210271X Chakraborty, Debdutta ; Chattaraj, Pratim Kumar (2015) In Quest of a Superhalogen Supported Covalent Bond Involving a Noble Gas Atom The Journal of Physical Chemistry A, 119 (12). pp. 3064-3074. ISSN 1089-5639 Chakraborty, Debdutta ; Chattaraj, Pratim Kumar (2015) Interaction of BN- and BP-doped graphene nanoflakes with some representative neutral molecules and anions Molecular Physics, 113 (19-20). pp. 2916-2929. ISSN 0026-8976 Pan, Sudip ; Gupta, Ashutosh ; Mandal, Subhajit ; Moreno, Diego ; Merino, Gabriel ; Chattaraj, Pratim K. (2015) Metastable behavior of noble gas inserted tin and lead fluorides Physical Chemistry Chemical Physics, 17 (2). pp. 972-982. ISSN 1463-9076 Pan, Sudip ; Saha, Ranajit ; Chattaraj, Pratim K. (2015) On the stability of noble gas bound 1-tris(pyrazolyl)borate beryllium and magnesium complexes New Journal of Chemistry, 39 (9). pp. 6778-6786. ISSN 1144-0546 Chakraborty, Debdutta ; Kar, Susmita ; Chattaraj, Pratim Kumar (2015) Orbital free DFT versus single density equation: a perspective through quantum domain behavior of a classically chaotic system Physical Chemistry Chemical Physics, 17 (47). pp. 31516-31529. ISSN 1463-9076 Mandal, Subhajit ; Pan, Sudip ; Deb, Dibakar ; Giri, Santanab ; Duley, Soma ; Radenković, Slavko ; Cooper, David L. ; Bultinck, Patrick ; Anoop, Anakuthil ; Bhattacharjee, Manish ; Chattaraj, Pratim K. (2015) Three-dimensional networks containing rectangular Sr4and Ba4units: Synthesis, structure, bonding, and potential application for Ne gas separation International Journal of Quantum Chemistry, 115 (20). pp. 1501-1510. ISSN 00207608 Goswami, Tamal ; Paul, Satadal ; Mandal, Subhajit ; Misra, Anirban ; Anoop, Anakuthil ; Chattaraj, Pratim K. (2015) Unique bonding pattern and resulting bond stretch isomerism in Be32− International Journal of Quantum Chemistry, 115 (7). pp. 426-433. ISSN 00207608 Pan, Sudip ; Gupta, Ashutosh ; Saha, Ranajit ; Merino, Gabriel ; Chattaraj, Pratim K. (2015) A coupled-cluster study on the noble gas binding ability of metal cyanides versus metal halides (metal = Cu, Ag, Au) Journal of Computational Chemistry, 36 (29). pp. 2168-2176. ISSN 01928651 Pan, Sudip ; Moreno, Diego ; Cabellos, José Luis ; Merino, Gabriel ; Chattaraj, Pratim K. (2014) Ab Initio Study on the Stability of NgnBe2N2, NgnBe3N2and NgBeSiN2Clusters ChemPhysChem, 15 (12). pp. 2618-2625. ISSN 14394235 Sengupta, Santanu ; Khatua, Munmun ; Chattaraj, Pratim Kumar (2014) Bohmian trajectory from the “classical” Schrödinger equation Chaos: An Interdisciplinary Journal of Nonlinear Science, 24 (4). 043123. ISSN 1054-1500 Moreno, Diego ; Pan, Sudip ; Zeonjuk, Lei Liu ; Islas, Rafael ; Osorio, Edison ; Martinez-Guajardo, Gerardo ; Chattaraj, Pratim K. ; Heine, Thomas ; Merino, Gabriel (2014) ChemInform Abstract: B182-: A Quasi-Planar Bowl Member of the Wankel Motor Family. ChemInform, 45 (38). no-no. ISSN 09317597 Das, Ranjita ; Vigneresse, Jean-Louis ; Chattaraj, Pratim Kumar (2014) Chemical reactivity through structure-stability landscape International Journal of Quantum Chemistry, 114 (21). pp. 1421-1429. ISSN 00207608 Khatua, Munmun ; Pan, Sudip ; Chattaraj, Pratim K. (2014) Confinement induced binding of noble gas atoms The Journal of Chemical Physics, 140 (16). p. 164306. ISSN 0021-9606 Khatua, Munmun ; Pan, Sudip ; Chattaraj, Pratim K. (2014) Confinement of (HF)2 in C (n= 60, 70, 80, 90) cages Chemical Physics Letters, 616-61 . pp. 49-54. ISSN 00092614 Annaraj, B. ; Pan, Sudip ; Neelakantan, M.A. ; Chattaraj, Pratim K. (2014) DFT study on the ground state and excited state intramolecular proton transfer of propargyl arm containing Schiff bases in solution and gas phases Computational and Theoretical Chemistry, 1028 . pp. 19-26. ISSN 2210271X Das, Ranjita ; Chattaraj, Pratim Kumar (2014) Gas storage potential of ExBox4+and its Li-decorated derivative Phys. Chem. Chem. Phys., 16 (40). pp. 21964-21979. ISSN 1463-9076 Das, Ranjita ; Chattaraj, Pratim Kumar (2014) Guest-host interaction in an aza crown analog International Journal of Quantum Chemistry, 114 (11). pp. 708-719. ISSN 00207608 Das, Ranjita ; Chattaraj, Pratim Kumar (2014) Host-Guest Interactions in ExBox4+ ChemPhysChem, 15 (18). pp. 4108-4116. ISSN 14394235 Pan, Sudip ; Moreno, Diego ; Cabellos, José Luis ; Romero, Jonathan ; Reyes, Andres ; Merino, Gabriel ; Chattaraj, Pratim K. (2014) In Quest of Strong Be–Ng Bonds among the Neutral Ng–Be Complexes The Journal of Physical Chemistry A, 118 (2). pp. 487-494. ISSN 1089-5639 Vigneresse, Jean-Louis ; Truche, Laurent ; Chattaraj, Pratim K. (2014) Metal (copper) segregation in magmas Lithos, 208-20 . pp. 462-470. ISSN 00244937 Mondal, Sukanta ; Chattaraj, Pratim Kumar (2014) Noble gas encapsulation: clathrate hydrates and their HF doped analogues Phys. Chem. Chem. Phys., 16 (33). pp. 17943-17954. ISSN 1463-9076 Chakraborty, Debdutta ; Chattaraj, Pratim Kumar (2014) Quantum equivalence of a driven triple-well Van der Pol oscillator: A QTM study Chemical Physics, 438 . pp. 7-15. ISSN 03010104 Khatua, Munmun ; Sarkar, Utpal ; Chattaraj, Pratim Kumar (2014) Reactivity dynamics of a confined molecule in presence of an external magnetic field International Journal of Quantum Chemistry, 115 (3). pp. 144-157. ISSN 00207608 Khatua, Munmun ; Sarkar, Utpal ; Chattaraj, Pratim Kumar (2014) Reactivity dynamics of confined atoms in the presence of an external magnetic field The European Physical Journal D, 68 (2). ISSN 1434-6060 Mondal, Sukanta ; Chattaraj, Pratim Kumar (2014) Stability and structural dynamics of clusters Chemical Physics Letters, 593 . pp. 128-131. ISSN 00092614 Pan, Sudip ; Moreno, Diego ; Merino, Gabriel ; Chattaraj, Pratim K. (2014) Stability of Noble-Gas-Bound SiH3+Clusters ChemPhysChem, 15 (16). pp. 3554-3564. ISSN 14394235 Pan, Sudip ; Jalife, Said ; Romero, Jonathan ; Reyes, Andres ; Merino, Gabriel ; Chattaraj, Pratim K. (2013) Attractive Xe–Li interaction in Li-decorated clusters Computational and Theoretical Chemistry, 1021 . pp. 62-69. ISSN 2210271X Paul, Satadal ; Goswami, Tamal ; Misra, Anirban ; Chattaraj, Pratim K. (2013) Concurrent loss of aromaticity and onset of superexchange in Mg3Na2 with an increasing Na–Mg3 distance Theoretical Chemistry Accounts, 132 (10). ISSN 1432-881X Pan, Sudip ; Mondal, Sukanta ; Chattaraj, Pratim K. (2013) Cucurbiturils as promising hydrogen storage materials: a case study of cucurbit[7]uril New Journal of Chemistry, 37 (8). p. 2492. ISSN 1144-0546 Khatua, Munmun ; Chakraborty, Debdutta ; Chattaraj, Pratim Kumar (2013) Density dynamics in some quantum systems International Journal of Quantum Chemistry, 113 (13). pp. 1747-1771. ISSN 00207608 Das, Ranjita ; Bandaru, Sateesh ; D’mello, Viola Caroline ; Chattaraj, Pratim Kumar (2013) Effect of microsolvation on hydrogen trapping potential of metal ions Chemical Physics, 415 . pp. 256-268. ISSN 03010104 Putz, Mihai V. ; Chattaraj, Pratim K. (2013) Electrophilicity kernel and its hierarchy through softness in conceptual density functional theory International Journal of Quantum Chemistry, 113 (18). pp. 2163-2171. ISSN 00207608 Mondal, S. ; Srinivasu, K. ; Ghosh, Swapan K. ; Chattaraj, P. K. (2013) Isomers of C12N12 as potential hydrogen storage materials and the effect of the electric field therein RSC Advances, 3 (19). p. 6991. ISSN 2046-2069 Gázquez, José L. ; Vela, Alberto ; Chattaraj, Pratim K. (2013) Local hardness equalization and the principle of maximum hardness The Journal of Chemical Physics, 138 (21). p. 214103. ISSN 0021-9606 Mondal, Sukanta ; Giri, Santanab ; Chattaraj, Pratim Kumar (2013) Methane hydrates and their HF doped analogues Chemical Physics Letters, 578 . pp. 110-114. ISSN 00092614 Khatua, Munmun ; Chattaraj, Pratim Kumar (2013) Molecular reactivity dynamics in a confined environment Physical Chemistry Chemical Physics, 15 (15). p. 5588. ISSN 1463-9076 Pan, Sudip ; Solà, Miquel ; Chattaraj, Pratim K. (2013) On the Validity of the Maximum Hardness Principle and the Minimum Electrophilicity Principle during Chemical Reactions The Journal of Physical Chemistry A, 117 (8). pp. 1843-1852. ISSN 1089-5639 Mondal, Sukanta ; Giri, Santanab ; Chattaraj, Pratim K. (2013) Possibility of Having HF-Doped Hydrogen Hydrates The Journal of Physical Chemistry C, 117 (22). pp. 11625-11634. ISSN 1932-7447 Das, Ranjita ; Vigneresse, Jean-Louis ; Chattaraj, Pratim Kumar (2013) Redox and Lewis acid–base activities through an electronegativity-hardness landscape diagram Journal of Molecular Modeling, 19 (11). pp. 4857-4864. ISSN 1610-2940 Pan, Sudip ; Jalife, Said ; Kumar, R. Mahesh ; Subramanian, Venkatesan ; Merino, Gabriel ; Chattaraj, Pratim K. (2013) Structure and Stability of (NG)nCN3Be3+Clusters and Comparison with (NG)BeY0/+ ChemPhysChem, 14 (11). pp. 2511-2517. ISSN 14394235 Mondal, S. ; Ghosh, S. ; Chattaraj, P. K. (2013) A molecular dynamics study on sI hydrogen hydrate Journal of Molecular Modeling, 19 (7). pp. 2785-2790. ISSN 1610-2940 Bandaru, Sateesh ; Chakraborty, Arindam ; Giri, Santanab ; Chattaraj, Pratim K. (2012) Toward analyzing some neutral and cationic boron-lithium clusters (BxLiyx=2-6; y=1,2) as effective hydrogen storage materials: a conceptual density functional study International Journal of Quantum Chemistry, 112 (3). pp. 695-702. ISSN 0020-7608 Vijayaraj, Ramadoss ; Lakshmi Vasavi Devi, Mekapothula ; Subramanian, Venkatesan ; Chattaraj, Pratim Kumar (2012) 3D-QSAR Studies on the Inhibitory Activity of Trimethoprim Analogues against Escherichia coli Dihydrofolate Reductase Chemical Biology & Drug Design, 79 (6). pp. 935-942. ISSN 17470277 Gupta, Kartick ; Giri, Santanab ; Chattaraj, P. K. (2012) Charge-based DFT descriptors for Diels-Alder reactions Journal of Physical Organic Chemistry, 26 (2). pp. 187-193. ISSN 08943230 Chakraborty, Arindam ; Duley, Soma ; Chattaraj, Pratim K. (2012) ChemInform Abstract: Hydrogen Storage: An Overview with Current Insights Based on a Conceptual DFT Approach ChemInform, 43 (14). no-no. ISSN 09317597 Chattaraj, P. K. ; Poddar, A. ; Maiti, B. (2012) Chemical Reactivity and Dynamics within a Density-based Quantum Mechanical Framework Reviews of Modern Quantum Chemistry . pp. 871-935. Chattaraj, Pratim Kumar ; Giri, Santanab ; Duley, Soma (2012) Comment on “Ruling Out Any Electrophilicity Equalization Principle” The Journal of Physical Chemistry A, 116 (1). pp. 790-791. ISSN 1089-5639 DULEY, SOMA ; VIGNERESSE, JEAN-LOUIS ; CHATTARAJ, PRATIM KUMAR (2012) Fitness landscapes in natural rocks system evolution: A conceptual DFT treatment# Journal of Chemical Sciences, 124 (1). pp. 29-34. ISSN 0974-3626 Giri, Santanab ; Chakraborty, Arindam ; Gupta, Ashutosh Kumar ; Roy, Debesh Ranjan ; Vijayaraj, Ramadoss ; Parthasarathi, Ramakrishnan ; Subramanian, Venkatesan ; Chattaraj, Pratim (2012) Modeling Ecotoxicity as Applied to some Selected Aromatic Compounds Advanced Methods and Applications in Chemoinformatics: Research Progress and New Applications . pp. 1-24. Roymahapatra, G. ; M. Mandal, S. ; F. Porto, W. ; Samanta, T. ; Giri, S. ; Dinda, J. ; L. Franco, O. ; K. Chattaraj, P. (2012) Pyrazine Functionalized Ag(I) and Au(I)-NHC Complexes are Potential Antibacterial Agents Current Medicinal Chemistry, 19 (24). pp. 4184-4193. ISSN 09298673 Kumar, Shanish ; Mani, Ganesan ; Mondal, Sukanta ; Chattaraj, Pratim Kumar (2012) Pyrrole-Based New Diphosphines: Pd and Ni Complexes Bearing the PNP Pincer Ligand Inorganic Chemistry, 51 (22). pp. 12527-12539. ISSN 0020-1669 Chakraborty, Arindam ; Bandaru, Sateesh ; Das, Ranjita ; Duley, Soma ; Giri, Santanab ; Goswami, Koushik ; Mondal, Sukanta ; Pan, Sudip ; Sen, Soumya ; Chattaraj, Pratim K. (2012) Some novel molecular frameworks involving representative elements Physical Chemistry Chemical Physics, 14 (43). p. 14784. ISSN 1463-9076 Chattaraj, Pratim Kumar ; Das, Ranjita ; Duley, Soma ; Vigneresse, Jean-Louis (2012) Structure-stability diagrams and stability-reactivity landscapes: a conceptual DFT study Theoretical Chemistry Accounts, 131 (2). ISSN 1432-881X Srinivasu, K. ; Ghosh, Swapan K. ; Das, R. ; Giri, S. ; Chattaraj, P. K. (2012) Theoretical investigation of hydrogen adsorption in all-metal aromatic clusters RSC Advances, 2 (7). p. 2914. ISSN 2046-2069 Das, Ranjita ; Chattaraj, Pratim Kumar (2012) A (T–P) Phase Diagram of Hydrogen Storage on (N4C3H)6Li6 The Journal of Physical Chemistry A, 116 (12). pp. 3259-3266. ISSN 1089-5639 Chattaraj, Pratim K. ; Duley, Soma ; Domingo, Luis R. (2012) Understanding local electrophilicity/nucleophilicity activation through a single reactivity difference index Organic & Biomolecular Chemistry, 10 (14). p. 2855. ISSN 1477-0520 Pan, Sudip ; Merino, Gabriel ; Chattaraj, Pratim K. (2012) The hydrogen trapping potential of some Li-doped star-like clusters and super-alkali systems Physical Chemistry Chemical Physics, 14 (29). p. 10345. ISSN 1463-9076 Sarkar, Utpal ; Khatua, Munmun ; Chattaraj, Pratim Kumar (2012) A tug-of-war between electronic excitation and confinement in a dynamical context Phys. Chem. Chem. Phys., 14 (5). pp. 1716-1727. ISSN 1463-9076 Chakraborty, Arindam ; Das, Ranjita ; Giri, Santanab ; Chattaraj, Pratim Kumar (2011) Net reactivity index (ΔωR±) Journal of Physical Organic Chemistry, 24 (9). pp. 854-864. ISSN 0894-3230. Vigneresse, J. L. ; Duley, S. ; Chattaraj, P. K. (2011) Describing the chemical character of a magma Chemical Geology, 287 (1-2). pp. 102-113. ISSN 0009-2541 Jaccob, M. ; Sheeba Jem, I. ; Giri, Santanab ; Venuvanalingam, P. ; Chattaraj, P. K. (2011) Application of activation hardness in perturbed pericyclic reactions: a case study involving electrocyclic ring opening reactions of heterocyclobutenes Journal of Physical Organic Chemistry, 24 (6). pp. 460-465. ISSN 0894-3230 Duley, Soma ; Giri, Santanab ; Sathyamurthy, Narayanasami ; Islas, Rafael ; Merino, Gabriel ; Chattaraj, Pratim Kumar (2011) Aromaticity and hydrogen storage capability of planar N64− and N62− rings Chemical Physics Letters, 506 (4-6). pp. 315-320. ISSN 0009-2614 Chakraborty, Arindam ; Giri, Santanab ; Chattaraj, Pratim Kumar (2011) Analyzing the efficiency of Mn-(C2H4) (M = Sc, Ti, Fe, Ni; n = 1, 2) complexes as effective hydrogen storage materials Structural Chemistry, 22 (4). pp. 823-837. ISSN 1040-0400 Chattaraj, Pratim Kumar ; Das, Ranjita ; Duley, Soma ; Giri, Santanab (2011) Aromaticity and conceptual density functional theory Chemical Modelling: Applications and Theory Volume 8, 8 . pp. 45-98. ISSN 1472-0973 Chakraborty, Arindam ; Giri, Santanab ; Duley, Soma ; Anoop, Anakuthil ; Bultinck, Patrick ; Chattaraj, Pratim K. (2011) Aromaticity in all-metal annular systems: the counter-ion effect PCCP: Physical Chemistry Chemical Physics, 13 (33). pp. 14865-14878. ISSN 1463-9076 Chattaraj, Pratim Kumar ; Bandaru, Sateesh ; Mondal, Sukanta (2011) Hydrogen storage in clathrate hydrates The Journal of Physical Chemistry A, 115 (2). pp. 187-193. ISSN 1089-5639 Giri, Santanab ; Bandaru, Sateesh ; Chakraborty, Arindam ; Chattaraj, Pratim K. (2011) Role of aromaticity and charge of a system in its hydrogen trapping potential and vice versa PCCP: Physical Chemistry Chemical Physics, 13 (46). pp. 20602-20614. ISSN 1463-9076 Giri, Santanab ; Chakraborty, Arindam ; Chattaraj, PratimK. (2011) Stability and aromaticity of nH2@B12N12(n=1–12) clusters Nano Reviews, 2 (1). p. 5767. ISSN 2000-5121 Bandaru, Sateesh ; Chakraborty, Arindam ; Giri, Santanab ; Chattaraj, Pratim K. (2011) Toward analyzing some neutral and cationic boron-lithium clusters (B x Li y x = 2-6; y = 1, 2) as effective hydrogen storage materials: A conceptual density functional study International Journal of Quantum Chemistry, 112 (3). pp. 695-702. ISSN 00207608 Gupta, Ashutosh ; Chakraborty, Arindam ; Giri, Santanab ; Subramanian, Venkatesan ; Chattaraj, Pratim Kumar (2011) Toxicity of halogen, sulfur and chlorinated aromatic compounds:A quantitative structure toxicity relationship (QSTR) based study International Journal of Chemoinformatics and Chemical Engineering, 1 (1). pp. 61-74. ISSN 2155-4110 Chattaraj, Pratim Kumar ; Giri, Santanab ; Duley, Soma (2011) Update 2 of: Electrophilicity Index Chemical Reviews, 111 (2). PR43-PR75. ISSN 0009-2665 Pan, Sudip ; Giri, Santanab ; Chattaraj, Pratim K. (2011) A computational study on the hydrogen adsorption capacity of various lithium-Doped boron hydrides Journal of Computational Chemistry, 33 (4). pp. 425-434. ISSN 01928651 Deb, Dibakar ; Giri, Santanab ; Chattaraj, Pratim K. ; Bhattacharjee, Manish (2010) Synthesis and structure of a 3D porous network containing aromatic 1D chains of Li6 rings: experimental and computational studies Journal of Physical Chemistry, 114 (40). pp. 10871-10877. ISSN 0022-3654 Giri, Santanab ; Roy, Debesh Ranjan ; Duley, Soma ; Chakraborty, Arindam ; Parthasarathi, Ramakrishnan ; Elango, Munusamy ; Vijayaraj, Ramadoss ; Subramanian, Venkatesan ; Islas, Rafael ; Merino, Gabriel ; Chattaraj, Pratim Kumar (2010) Bonding, aromaticity, and structure of trigonal dianion metal clusters Journal of Computational Chemistry, 31 (9). pp. 1815-1821. ISSN 0192-8651 Giri, Santanab ; Wang, David Zhigang ; Chattaraj, Pratim Kumar (2010) Catalyst electronic polarizability and enantiomeric excess in asymmetric hydrogenation Tetrahedron, 66 (25). pp. 4560-4563. ISSN 0040-4020 Giri, Santanab ; Chakraborty, Arindam ; Chattaraj, Pratim Kumar (2010) Potential use of some metal clusters as hydrogen storage materials-a conceptual DFT approach Journal of Molecular Modeling . ISSN 1610-2940 Chattaraj, Pratim K. ; Thakkar, Ajit J. (2010) Conceptual aspects of electron densities and density functionals Journal of Molecular Structure (Theochem), 943 (1-3). p. 1. ISSN 0166-1280 Chattaraj, Pratim Kumar ; Duley, Soma (2010) Electron affinity, electronegativity, and electrophilicity of atoms and ions Journal of Chemical & Engineering Data, 55 (5). pp. 1882-1886. ISSN 0021-9568 Chattaraj, Pratim Kumar ; Giri, Santanab ; Duley, Soma (2010) Electrophilicity equalization principle Journal of Physical Chemistry letters, 01 (7). pp. 1064-1067. ISSN 1089-5639 Adhikary, Sirsendu Das ; Samanta, Tapastaru ; Roymahapatra, Gourisankar ; Loiseau, Frédérique ; Jouvenot, Damien ; Giri, Santanab ; Chattaraj, Pratim K. ; Dinda, Joydev (2010) Synthesis, structure and electrochemical behaviour of Ru(II)- and Pt(II)-carbene complexes of the NCN-pincer 1,3-bis(2-pyridylmethyl)-1H-benzimidazolium chloride New Journal of Chemistry, 34 (9). pp. 1974-1980. ISSN 1144-0546 Chakraborty, Arindam ; Giri, Santanab ; Chattaraj, Pratim Kumar (2010) Trapping of noble gases (He-Kr) by the aromatic H3+ and Li3+ species: a conceptual DFT approach New Journal of Chemistry, 34 (46). pp. 1936-1945. ISSN 1144-0546 Pandith, Altaf Hussain ; Giri, S. ; Chattaraj, P. K. (2010) A comparative study of two quantum chemical descriptors in predicting toxicity of aliphatic compounds towards tetrahymena pyriformis Organic Chemistry International, 2010 . 545087_1-545087_17. ISSN 2090-200X Duley, Soma ; Chakraborty, Arindam ; Giri, Santanab ; Chattaraj, Pratim K. (2010) A conceptual density functional study of structure, bonding, reactivity and the possibility of bond-stretch isomerism in some neutral sulfur clusters, Sn (n=3-8) Journal of Sulfur Chemistry, 31 (4). pp. 231-246. ISSN 1741-5993 Chakraborty, A. ; Giri, S. ; Chattaraj, P. K. (2009) Structure, bonding, reactivity and aromaticity of some selected Zn-clusters Journal of Molecular Structure (Theochem), 913 (1-3). pp. 70-79. ISSN 0166-1280 Sarkar, U. ; Giri, S. ; Chattaraj, P. K. (2009) Dirichlet boundary conditions and effect of confinement on chemical reactivity The Journal of Physical Chemistry A, 113 (40). pp. 10759-10766. ISSN 1089-5639 Duley, S. ; Giri, S. ; Chakraborty, A. ; Chattaraj, P. K. (2009) Bonding, aromaticity and reactivity patterns in some all-metal and non-metal clusters Journal of Chemical Sciences, 121 (5). pp. 849-858. ISSN 0253-4134 Chattaraj, P. K. ; Sarkar, U. ; Roy, D. R. (2009) Electronic structure principles and aromaticity Journal of Chemical Education, 84 (2). p. 354. ISSN 0021-9584 Duley, Soma ; Goyal, Puja ; Giri, Santanab ; Chattaraj, Pratim Kumar (2009) Bonding, reactivity and aromaticity in some beryllocene derivatives Croatica Chemica Acta, 82 (1). pp. 193-205. ISSN 0011-1643 Roy, Debesh R. ; Giri, Santanab ; Chattaraj, Pratim K. (2009) Arsenic toxicity: an atom counting and electrophilicity-based protocol Molecular Diversity, 13 (4). pp. 551-556. ISSN 1381-1991 Vijayaraj, R. ; Subramanian, V. ; Chattaraj, P. K. (2009) Comparison of global descriptors calculated using various density functionals: a QSAR perspective Journal of Chemical Theory and Computation, 5 (10). pp. 2744-2753. ISSN 1549-9618 Chattaraj, Pratim Kumar ; Giri, Santanab (2009) Electrophilicity index within a conceptual DFT framework Annual Reports on the Progress of Chemistry, Part C: Physical Chemistry, 105 . pp. 13-39. ISSN 0260-1826 Chattaraj, P. K. ; Giri, S. (2009) Multi-decker sandwich complexes using Be32- and Mg32- dianions International Journal of Quantum Chemistry, 109 (11). pp. 2373-2382. ISSN 0020-7608 Chattaraj, Pratim Kumar ; Chakraborty, Arindam ; Giri, Santanab (2009) Net electrophilicity Journal of Physical Chemistry A, 113 (37). pp. 10068-10074. ISSN 1089-5639 Chattaraj, P. K. ; Giri, S. (2008) Variation in aromaticity and bonding patterns in a reaction cycle involving Be32- and Mg32- dianions Journal of Molecular Structure (Theochem), 865 (1-3). pp. 53-56. ISSN 0166-1280 Chattaraj, Pratim Kumar ; Roy, Debesh Ranjan ; Duley, Soma (2008) Bonding and aromaticity in an all-metal sandwich-like compound, Be2-8 Chemical Physics Letters, 460 (1-3). pp. 382-385. ISSN 0009-2614 Roy, D. R. ; Bultinck, P. ; Subramanian, V. ; Chattaraj, P. K. (2008) Bonding, reactivity and aromaticity in the light of the multicenter indices Journal of Molecular Structure (Theochem), 854 (1-3). pp. 35-39. ISSN 0166-1280 De Proft, F. ; Chattaraj, P. K. ; Ayers, P. W. ; Torrent-Sucarrat, M. ; Elango, M. ; Subramanian, V. ; Giri, S. ; Geerlings, P. (2008) Initial hardness response and hardness profiles in the study of Woodward-Hoffmann rules for electrocyclizations Journal of Chemical Theory and Computation, 4 (4). pp. 595-602. ISSN 1549-9618 Giri, Santanab ; Roy, Dehesh R. ; Damme, Sofie Van ; Bultinck, Patrick ; Subramanian, Venkatesan ; Chattaraj, Pratim K. (2008) An atom counting QSPR protocol QSAR & Combinatorial Science, 27 (2). pp. 208-230. ISSN 0931-8771 Chattaraj, P. K. ; Sengupta, S. ; Giri, S. (2008) Quantum-classical correspondence of a field induced KAM-type transition: a QTM approach Journal of Chemical Sciences, 120 (1). pp. 33-37. ISSN 0253-4134 Gupta, Kartick ; Giri, Santanab ; Chattaraj, Pratim K. (2008) Acidity of meta- and para-substituted aromatic acids: a conceptual DFT study New Journal of Chemistry, 32 (11). pp. 1945-1952. ISSN 1144-0546 Khatua, Snehadrinarayan ; Roy, Debesh R. ; Bhattacharjee, Manish ; Chattaraj, Pratim K. ; Maroulis, G. ; Calaminici, P. (2008) Aromaticity in alkali metal clusters: Role of the metalloligand and the size of the metal ion Journal of Computational Methods in Sciences and Engineering, 7 (5-6). pp. 395-408. ISSN 14727978 Khatua, Snehadrinarayan ; Roy, Debesh R. ; Bultinck, Patrick ; Bhattacharjee, Manish ; Chattaraj, Pratim K. (2008) Aromaticity in cyclic alkali clusters PCCP: Physical Chemistry Chemical Physics, 10 (18). pp. 2461-2474. ISSN 1463-9076 Giri, Santanab ; Roy, Debesh R. ; Van Damme, Sofie ; Bultinck, Patrick ; Subramanian, Venkatesan ; Chattaraj, Pratim K. (2008) An Atom Counting QSPR Protocol QSAR & Combinatorial Science, 27 (3). p. 398. ISSN 1611020X Roy, Debesh Ranjan ; Chattaraj, Pratim Kumar (2008) Reactivity, selectivity, and aromaticity of Be2-3 and its complexes Journal of Physical Chemistry A, 112 (7). pp. 1612-1621. ISSN 1089-5639 Roy, D. R. ; Pal, N. ; Mitra, A. ; Bultinck, P. ; Parthasarathi, R. ; Subramanian, V. ; Chattaraj, P. K. (2007) An atom counting strategy towards analyzing the biological activity of sex hormones European Journal of Medicinal Chemistry, 42 (11-12). pp. 1365-1369. ISSN 0223-5234 Chattaraj, P. K. ; Roy, D. R. ; Giri, S. (2007) Electronic structure principles in static and dynamic situations Computing Letters, 3 (2-4). pp. 223-230. ISSN 1574-0404 Elango, M. ; Parthasarathi, R. ; Subramanian, V. ; Chattaraj, P. K. (2007) Chemical reactivity patterns of [n]paracyclophanes Journal of Molecular Structure (Theochem), 820 (1-3). pp. 1-6. ISSN 0166-1280 Chattaraj, P. K. ; Roy, D. R. ; Giri, S. ; Mukherjee, S. ; Subramanian, V. ; Parthasarathi, R. ; Bultinck, P. ; Van Damme, S. (2007) An atom counting and electrophilicity based QSTR approach Journal of Chemical Sciences, 119 (5). pp. 475-488. ISSN 0253-4134 Chattaraj, P. K. ; Arun Murthy, T. V. S. ; Giri, S. ; Roy, D. R. (2007) A connection between softness and magnetizability Journal of Molecular Structure (Theochem), 813 (1-3). pp. 63-65. ISSN 0166-1280 Gupta, K. ; Roy, D. R. ; Subramanian, V. ; Chattaraj, P. K. (2007) Are strong Bronsted acids necessarily strong Lewis acids? Journal of Molecular Structure, 812 (1-3). pp. 13-24. ISSN 0166-1280 Padmanabhan, J. ; Parthasarathi, R. ; Subramanian, V. ; Chattaraj, P. K. (2007) Philicity based Site Activation Model towards understanding the Markovnikov regioselectivity rule Journal of Molecular Structure (Theochem), 804 (1-3). pp. 17-20. ISSN 0166-1280 Padmanabhan, J. ; Parthasarathi, R. ; Subramanian, V. ; Chattaraj, P. K. (2007) Electrophilicity-based charge transfer descriptor The Journal of Physical Chemistry A, 111 (7). pp. 1358-1361. ISSN 1089-5639 Padmanabhan, Jaganathan ; Parthasarathi, Ramakrishnan ; Subramanian, Venkatesan ; Chattaraj, Pratim K. (2007) Using QSPR models to predict the enthalpy of vaporization of 209 polychlorinated biphenyl congeners QSAR & Combinatorial Science, 26 (2). pp. 227-237. ISSN 0931-8771 Chattaraj, Pratim Kumar ; Roy, Debesh Ranjan (2007) Aromaticity in polyacene analogues of inorganic ring compounds Journal of Physical Chemistry A, 111 (21). pp. 4684-4696. ISSN 1089-5639 Chattaraj, P.K. ; Sarkar, U. (2007) Chapter 13 Chemical reactivity dynamics in ground and excited electronic states Theoretical and Computational Chemistry, 19 . pp. 269-286. ISSN 13807323 Chattaraj, P. K. ; Sarkar, U. (2007) Chemical reactivity dynamics in ground and excited electronic states Journal of Theoretical and Computational Chemistry, 19 . pp. 269-286. ISSN 0219-6336 Chattaraj, Pratim K. ; Ayers, Paul W. ; Melin, Junia (2007) Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions PCCP: Physical Chemistry Chemical Physics, 9 (29). pp. 3853-3856. ISSN 1463-9076 Chattaraj, Pratim K. ; Roy, Debesh R. ; Geerlings, Paul ; Torrent-Sucarrat, Miquel (2007) Local hardness: a critical account Theoretical Chemistry Accounts: Theory, Computation, and Modeling / Theoretica Chimica Acta, 118 (5-6). pp. 923-930. ISSN 1432-881X Chattaraj, Pratim Kumar ; Giri, Santanab (2007) Stability, reactivity, and aromaticity of compounds of a multivalent superatom Journal of Physical Chemistry A, 111 (43). pp. 11116-11121. ISSN 1089-5639 Khatua, Snehadrinarayan ; Roy, Debesh R. ; Chattaraj, Pratim K. ; Bhattacharjee, Manish (2007) Synthesis and structure of 1-D Na6 cluster chain with short Na-Na distance: Organic like aromaticity in inorganic metal cluster Chemical Communications, 2007 (2). pp. 135-137. ISSN 1359-7345 Padmanabhan, J. ; Parthasarathi, R. ; Elango, M. ; Subramanian, V. ; Krishnamoorthy, B. S. ; Gutierrez-Oliva, S. ; Toro-Labbe, A. ; Roy, D. R. ; Chattaraj, P. K. (2007) A multiphilic descriptor for chemical reactivity and selectivity Journal of Physical Chemistry A, 111 (37). pp. 9130-9138. ISSN 1089-5639 Padmanabhan, J. ; Parthasarathi, R. ; Subramanian, V. ; Chattaraj, P. K. (2006) Chemical information insights into the series of chloroanisoles - A theoretical approach Journal of Molecular Structure (Theochem), 774 (1-3). pp. 49-57. ISSN 0166-1280 Roy, D. R. ; Subramanian, V. ; Chattaraj, P. K. (2006) Nucleophilicity/electrophilicity excess in analyzing molecular electronics Indian Journal of Chemistry - Section A, 45 . pp. 2369-2380. ISSN 0376-4710 Padmanabhan, J. ; Parthasarathi, R. ; Subramanian, V. ; Chattaraj, P. K. (2006) Theoretical study on the complete series of chloroanilines The Journal of Physical Chemistry A, 110 (32). pp. 9900-9907. ISSN 1089-5639 Tanwar, Akhilesh ; Pal, Sourav ; Roy, Debesh Ranjan ; Chattaraj, Pratim Kumar (2006) Minimum magnetizability principle Journal of Chemical Physics, 125 (5). 056101-056102. ISSN 1674-0068 Chattaraj, Pratim Kumar ; Sarkar, Utpal ; Roy, Debesh Ranjan (2006) Electrophilicity index Chemical Reviews, 106 (6). pp. 2065-2091. ISSN 0009-2665 Parthasarathi, R. ; Padmanabhan, J. ; Elango, M. ; Chitra, K. ; Subramanian, V. ; Chattaraj, P. K. (2006) Pka prediction using group philicity Journal of Physical Chemistry A, 110 (20). pp. 6540-6544. ISSN 1089-5639 Padmanabhan, J. ; Parthasarathi, R. ; Subramanian, V. ; Chattaraj, P. K. (2006) Group philicity and electrophilicity as possible descriptors for modeling ecotoxicity applied to chlorophenols Chemical Research in Toxicology, 19 (3). pp. 356-364. ISSN 0893-228X Krishnamoorthy, Bellie Sundaram ; Lalitha, Ravichandran ; Panchanatheswaran, Krishnaswamy ; Chattaraj, Pratim Kumar (2006) Intermolecular ligand exchange in alkyltin trihalides: semiempirical and density functional theory calculations Journal of Molecular Structure: THEOCHEM, 761 (1-3). pp. 89-95. ISSN 0166-1280 Padmanabhan, J. ; Parthasarathi, R. ; Subramanian, V. ; Chattaraj, P. K. (2006) Chemical reactivity indices for the complete series of chlorinated benzenes: solvent effect Journal of Physical Chemistry A, 110 (8). pp. 2739-2745. ISSN 1089-5639 Padmanabhan, J. ; Parthasarathi, R. ; Subramanian, V. ; Chattaraj, P. K. (2006) QSPR models for polychlorinated biphenyls: n-Octanol/water partition coefficient Bioorganic & Medicinal Chemistry, 14 (4). pp. 1021-1028. ISSN 0968-0896 Chattaraj, P. K. ; Roy, D. R. ; Elango, M. ; Subramanian, V. (2006) Chemical reactivity descriptor based aromaticity indices applied to Al42− and Al44− systems Journal of Molecular Structure (Theochem), 759 (1-3). pp. 109-110. ISSN 0166-1280 Roy, D. R. ; Parthasarathi, R. ; Subramanian, V. ; Chattaraj, P. K. (2006) An electrophilicity based analysis of toxicity of aromatic compounds towards tetrahymena pyriformis QSAR & Combinatorial Science, 25 (2). pp. 114-122. ISSN 0931-8771 Sarkar, U. ; Padmanabhan, J. ; Parthasarathi, R. ; Subramanian, V. ; Chattaraj, P. K. (2006) Toxicity analysis of polychlorinated dibenzofurans through global and local electrophilicities Journal of Molecular Structure (Theochem), 758 (2-3). pp. 119-125. ISSN 0166-1280 Elango, M. ; Parthasarathi, R. ; Subramanian, V. ; Chattaraj, P. K. (2006) Alkylation of enolates: an electrophilicity perspective International Journal of Quantum Chemistry, 106 (4). pp. 852-862. ISSN 0020-7608 Roy, D. R. ; Sarkar, U. ; Chattaraj, P. K. ; Mitra, A. ; Padmanabhan, J. ; Parthasarathi, R. ; Subramanian, V. ; Van Damme, S. ; Bultinck, P. (2006) Analyzing toxicity through electrophilicity Molecular Diversity, 10 (2). pp. 119-131. ISSN 1381-1991 Parthasarathi, R. ; Elango, M. ; Padmanabhan, J. ; Subramanian, V. ; Roy, D. R. ; Sarkar, U. ; Chattaraj, P. K. (2006) Application of quantum chemical descriptors in computational medicinal chemistry and chemoinformatics Indian Journal of Chemistry - Section A: Inorganic, Physical, Theoretical and Analytical Chemistry, 45 (1). pp. 111-125. ISSN 0376-4710 Roy, D. R. ; Parthasarathi, R. ; Padmanabhan, J. ; Sarkar, U. ; Subramanian, V. ; Chattaraj, P. K. (2006) Careful scrutiny of the philicity concept Journal of Physical Chemistry A, 110 (03). pp. 1084-1093. ISSN 1089-5639 Garza, Jorge ; Vargas, Rubicelia ; Cedillo, Andres ; Galvan, Marcelo ; Chattaraj, Pratim Kumar (2006) Comparison between the frozen core and finite differences approximations for the generalized spin-dependent global and local reactivity descriptors in small molecules Theoretical Chemistry Accounts, 115 (4). pp. 257-265. ISSN 1432-881X Chattaraj, P. K. ; Sarkar, U. ; Roy, D. R. ; Elango, M. ; Parthasarathi, R. ; Subramanian, V. (2006) Is electrophilicity a kinetic or a thermodynamic concept? Indian Journal of Chemistry - Section A: Inorganic, Physical, Theoretical and Analytical Chemistry, 45 (5). pp. 1099-1112. ISSN 0376-4710 Parthasarathi, R. ; Padmanabhan, J. ; Elango, M. ; Chitra, K. ; Subramanian, V. ; Chattaraj, P. K. (2006) pKa Prediction Using Group Philicity The Journal of Physical Chemistry A, 110 (20). pp. 6540-6544. ISSN 1089-5639 Chattaraj, Pratim Kumar ; Roy, Debesh Ranjan (2006) A possible union of chemical bonding, reactivity, and kinetics Journal of Physical Chemistry A, 110 (40). pp. 11401-11403. ISSN 1089-5639 Gómeza, B. ; Martínez-Magadána, J. M. ; Sarkar, U. ; Chattaraj, Pratim K. (2005) Cracking of n-heptane in HZSM-5 zeolite Journal of Molecular Structure (Theochem), 755 (1-3). pp. 99-103. ISSN 0166-1280 Padmanabhan, J. ; Parthasarathi, R. ; Subramanian, V. ; Chattaraj, P. K. (2005) Chemical reactivity analysis on 33'44'55'-hexa chlorobiphenyl-A DFT approach Journal of Molecular Structure (Theochem), 730 (1-3). pp. 221-226. ISSN 0166-1280 Sarkar, U. ; Roy, D. R. ; Chattaraj, P. K. ; Parthasarathi, R. ; Padmanabhan, J. ; Subramanian, V. (2005) A conceptual DFT approach towards analysing toxicity Journal of Chemical Sciences, 117 (5). pp. 599-612. ISSN 0253-4134 Cuan, Angeles ; Galvan, Marcelo ; Chattaraj, Pratim Kumar (2005) A philicity based analysis of adsorption of small molecules in zeolites Journal of Chemical Sciences, 117 (5). pp. 541-548. ISSN 0253-4134 Elango, M. ; Parthasarathi, R. ; Subramanian, V. ; Sarkar, U. ; Chattaraj, P. K. (2005) Formaldehyde decomposition through profiles of global reactivity indices Journal of Molecular Structure (Theochem), 723 (1-3). pp. 43-52. ISSN 0166-1280 Roy, D. R. ; Parthasarathi, R. ; Maiti, B. ; Subramanian, V. ; Chattaraj, P. K. (2005) Electrophilicity as a possible descriptor for toxicity prediction Bioorganic & Medicinal Chemistry, 13 (10). pp. 3405-3412. ISSN 0968-0896 Elango, M. ; Parthasarathi, R. ; Karthik Narayanan, G. ; Sabeelullah, A. Md. ; Sarkar, U. ; Venkatasubramaniyan, N. S. ; Subramanian, V. ; Chattaraj, P. K. (2005) Relationship between electrophilicity index, Hammett constant and nucleus-independent chemical shift Journal of Chemical Sciences, 117 (1). pp. 61-65. ISSN 0253-4134 Chattaraj, P. K. ; Sarkar, U. ; Parthasarathi, R. ; Subramanian, V. (2005) DFT study of some aliphatic amines using generalized philicity concept International Journal of Quantum Chemistry, 101 (6). pp. 690-702. ISSN 0020-7608 Chattaraj, Pratim Kumar ; Roy, Debesh Ranjan (2005) Local descriptors around a transition state: a link between chemical bonding and reactivity Journal of Physical Chemistry A, 109 (17). pp. 3771-3772. ISSN 1089-5639 Padmanabhan, J. ; Parthasarathi, R. ; Subramanian, V. ; Chattaraj, P. K. (2005) Molecular structure, reactivity, and toxicity of the complete series of chlorinated benzenes The Journal of Physical Chemistry A, 109 (48). pp. 11043-11049. ISSN 1089-5639 Chattaraj, P. K. ; Roy, D. R. ; Elango, M. ; Subramanian, V. (2005) Stability and reactivity of all-metal aromatic and antiaromatic systems in light of the principles of maximum hardness and minimum polarizability Journal of Physical Chemistry A, 109 (42). pp. 9590-9597. ISSN 1089-5639 Chattaraj, Pratim K. ; Nelly, Gonzalez-Rivas ; Matus, Myrna H. ; Galvan, Marcelo (2005) Substituent effects Journal of Physical Chemistry A, 109 (25). pp. 5602-5607. ISSN 1089-5639 Parthasarathi, R. ; Elango, M. ; Subramanian, V. ; Chattaraj, P. K. (2005) Variation of electrophilicity during molecular vibrations and internal rotations Theoretical Chemistry Accounts: Theory, Computation, and Modeling / Theoretica Chimica Acta, 113 (5). pp. 257-266. ISSN 1432-881X Chattaraj, Pratim K. ; Ayers, Paul W. (2005) The maximum hardness principle implies the hard/soft acid/base rule The Journal of Chemical Physics, 123 (8). 086101 _1- 086101 _2. ISSN 0021-9606 Parthasarathi, R. ; Subramanian, V. ; Roy, D. R. ; Chattaraj, P. K. (2004) Electrophilicity index as a possible descriptor of biological activity Bioorganic & Medicinal Chemistry, 12 (21). pp. 5533-5543. ISSN 0968-0896 Parthasarathi, R. ; Padmanabhan, J. ; Elango, M. ; Subramanian, V. ; Chattaraj, P. K. (2004) Intermolecular reactivity through the generalized philicity concept Chemical Physics Letters, 394 (4-6). pp. 225-230. ISSN 0009-2614 Melin, Junia ; Aparicio, Felipe ; Subramanian, Venkatesan ; Galván, Marcelo ; Chattaraj, Pratim K. (2004) Is the Fukui function a right descriptor of hard-hard interactions? The Journal of Physical Chemistry A, 108 (13). pp. 2487-2491. ISSN 1089-5639 Parthasarathi, R. ; Padmanabhan, J. ; Subramanian, V. ; Maiti, B. ; Chattaraj, P. K. (2004) Toxicity analysis of 33'44'5-pentachloro biphenyl through chemical reactivity and selectivity profiles Current Science, 86 (4). pp. 535-542. ISSN 0011-3891 Padmanabhan, J. ; Parthasarathi, R. ; Sarkar, U. ; Subramanian, V. ; Chattaraj, P. K. (2004) Effect of solvation on the condensed Fukui function and the generalized philicity index Chemical Physics Letters, 383 (1-2). pp. 122-128. ISSN 0009-2614 Chattaraj, P. K. ; Maiti, B. ; Sengupta, S. (2004) Quantum analogue of the Kolmogorov-Arnold-Moser transition in different quantum anharmonic oscillators International Journal of Quantum Chemistry, 100 (3). pp. 254-276. ISSN 0020-7608 Chattaraj, P. K. ; Maiti, B. (2004) Regioselectivity in the chemical reactions between molecules and protons: a quantum fluid density functional study Journal of Physical Chemistry A, 108 (4). pp. 658-664. ISSN 1089-5639 Parthasarathi, Ramakrishnan ; Padmanabhan, Jaganathan ; Sarkar, Utpal ; Maiti, Buddhadev ; Subramanian, Venkatesan ; Chattaraj, Pratim Kumar (2003) Toxicity analysis of benzidine through chemical reactivity and selectivity profiles: a DFT approach Internet Electronic Journal of Molecular Design, 2 . pp. 798-813. ISSN 1538-6414 Parthasarathi, R. ; Subramanian, V. ; Chattaraj, P. K. (2003) Effect of electric field on the global and local reactivity indices Chemical Physics Letters, 382 (1-2). pp. 48-56. ISSN 0009-2614 Chattaraj, Pratim Kumar ; Maiti, Buddhadev ; Sarkar, Utpal (2003) Philicity: a unified treatment of chemical reactivity and selectivity The Journal of Physical Chemistry A, 107 (25). pp. 4973-4975. ISSN 1089-5639 Chattaraj, P. K. ; Maiti, B. ; Sarkar, U. (2003) Chemical reactivity of the compressed noble gas atoms and their reactivity dynamics during collisions with protons Journal of Chemical Sciences, 115 (3). pp. 195-218. ISSN 0253-4134 Chattaraj, P. K. ; Sarkar, U. (2003) Chemical reactivity of the spherically confined atoms Chemical Physics Letters, 372 (5-6). pp. 805-809. ISSN 0009-2614 Chattaraj, Pratim Kumar ; Maiti, Buddhadev (2003) HSAB principle applied to the time evolution of chemical reactions Journal of the American Chemical Society, 125 (9). pp. 2705-2710. ISSN 0002-7863 Parthasarathi, R. ; Padmanabhan, J. ; Subramanian, V. ; Maiti, B. ; Chattaraj, P. K. (2003) Chemical reactivity profiles of two selected polychlorinated biphenyls Journal of Physical Chemistry A, 107 (48). pp. 10346-10352. ISSN 1089-5639 Chattaraj, P. K. ; Sarkar, U. (2003) Effect of spherical confinement on chemical reactivity Journal of Physical Chemistry A, 107 (24). pp. 4877-4882. ISSN 1089-5639 Chattaraj, P. K. ; Sarkar, U. (2003) Ground- and excited-states reactivity dynamics of hydrogen and helium atoms International Journal of Quantum Chemistry, 91 (5). pp. 633-650. ISSN 0020-7608 Chattaraj, P. K. ; Sarkar, U. (2003) Ground- and excited-states reactivity dynamics of hydrogen and helium atoms International Journal of Quantum Chemistry, 91 (5). pp. 633-650. ISSN 0020-7608 Chattaraj, Pratim Kumar ; Maiti, Buddhadev ; Sarkar, Utpal (2003) Philicity: A Unified Treatment of Chemical Reactivity and Selectivity The Journal of Physical Chemistry A, 107 (25). pp. 4973-4975. ISSN 1089-5639 Chattaraj, Pratim Kumar ; Maiti, Buddhadev ; Sarkar, Utpal (2003) Philicity: a unified treatment of chemical reactivity and selectivity Journal of Physical Chemistry A, 107 (25). pp. 4973-4975. ISSN 1089-5639 Chattaraj, Pratim K. ; Gutierrez-Oliva, Soledad ; Jaque, Pablo ; Toro-Labbe, Alejandro (2003) 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 Molecular Physics, 101 (18). pp. 2841-2853. ISSN 0026-8976 Chamorro, Eduardo ; Chattaraj, Pratim K. ; Fuentealba, Patricio (2003) Variation of the electrophilicity index along the reaction path Journal of Physical Chemistry A, 107 (36). pp. 7068-7072. ISSN 1089-5639 Gómez, Badhin ; Chattaraj, Pratim K. ; Chamorro, E. ; Contreras, R. ; Fuentealba, P. (2002) A density functional study of the claisen rearrangement of allyl aryl ether, allyl arylamine, allyl aryl thio ether, and a series of meta-substituted molecules through reactivity and selectivity profiles The Journal of Physical Chemistry A, 106 (46). pp. 11227-11233. ISSN 1089-5639 Chattaraj, Pratim K. ; Pérez, Patricia ; Zevallos, Jenny ; Toro-Labbé, Alejandro (2002) Theoretical study of the trans-N2H2→cis-N2H2 and F2S2→FSSF reactions in gas and solution phases Journal of Molecular Structure (Theochem), 580 (1-3). pp. 171-182. ISSN 0166-1280 Chattaraj, P. K. ; Sengupta, S. ; Maiti, B. ; Sarkar, U. (2002) Quantum analogue of the Kolmogorov-Arnold-Moser transition in the field induced barrier penetration in a quartic potential Current Science, 82 (5). pp. 541-547. ISSN 0011-3891 Chattaraj, P. K. ; Maiti, B. (2002) Chemical reactivity dynamics and quantum chaos in highly excited hydrogen atoms in an external field: a quantum potential approach International Journal of Molecular Sciences, 3 (4). pp. 338-359. ISSN 1422-0067 Chattaraj, Pratim K. ; Perez, Patricia ; Zevallos, Jenny ; Alejandro, Toro-Labbe (2001) Ab initio SCF and DFT studies on solvent effects on intramolecular rearrangement reactions Journal of Physical Chemistry A, 105 (17). pp. 4272-4283. ISSN 1089-5639 Chattaraj, P. K. (2001) Chemical reactivity and selectivity: local HSAB principle versus frontier orbital theory The Journal of Physical Chemistry A, 105 (2). pp. 511-513. ISSN 1089-5639 Chattaraj, P. K. ; Maiti, B. (2001) Electronic structure principles and atomic shell structure Journal of Chemical Education, 78 (6). p. 811. ISSN 0021-9584 Chattaraj, Pratim K. ; Gomez, Badhin ; Chamorro, E. ; Santos, J. ; Fuentealba, P. (2001) Scrutiny of the HSAB principle in some representative acid-base reactions Journal of Physical Chemistry A, 105 (38). pp. 8815-8820. ISSN 1089-5639 Chattaraj, P. K. ; Sengupta, S. ; Poddar, A. (2000) Quantum fluid density functional theory of chemical reactivity in a two-state ensemble Journal of Molecular Structure (Theochem), 501-502 . pp. 339-352. ISSN 0166-1280 Fuentealba, P. ; Simon-Manso, Y. ; Chattaraj, Pratim K. (2000) Molecular electronic excitations and the minimum polarizability principle Journal of Physical Chemistry A, 104 (14). pp. 3185-3187. ISSN 1089-5639 Cedillo, Andrés ; Chattaraj, Pratim K. ; Parr, Robert G. (2000) Atoms-in-molecules partitioning of a molecular density International Journal of Quantum Chemistry, 77 (1). pp. 403-407. ISSN 0020-7608 Chattaraj, P. K. ; Maiti, B. (2000) Reactivity dynamics in atom-field interactions: a quantum fluid density functional study Journal of Physical Chemistry A, 105 (1). pp. 169-183. ISSN 1089-5639 Chattaraj, Pratim K. ; Fuentealba, P. ; Gmez, Badhin ; Contreras, R. (2000) Woodward-hoffmann rule in the light of the principles of maximum hardness and minimum polarizability: DFT and Ab initio SCF studies Journal of the American Chemical Society, 122 (2). pp. 348-351. ISSN 0002-7863 Chattaraj, Pratim K. ; Fuentealba, P. ; Gómez, Badhin ; Contreras, R. (2000) Woodward−Hoffmann Rule in the Light of the Principles of Maximum Hardness and Minimum Polarizability: DFT and Ab Initio SCF Studies Journal of the American Chemical Society, 122 (2). pp. 348-351. ISSN 0002-7863 Chattaraj, Pratim K. ; Chamorro, E. ; Fuentealba, P. (1999) Chemical bonding and reactivity: a local thermodynamic viewpoint Chemical Physics Letters, 314 (1-2). pp. 114-121. ISSN 0009-2614 Chattaraj, P. K. ; Sengupta, S. ; Poddar, A. (1999) Quantum signature of the classical chaos in the field-induced barrier crossing in a quartic potential Current Science, 76 (10). pp. 1371-1376. ISSN 0011-3891 Chattaraj, P. K. ; Sengupta, S. (1999) Chemical hardness as a possible diagnostic of the chaotic dynamics of Rydberg atoms in an external field Journal of Physical Chemistry A, 103 (31). pp. 6122-6126. ISSN 1089-5639 Chattaraj, P. K. ; Poddar, A. (1999) Chemical reactivity and excited-state density functional theory Journal of Physical Chemistry A, 103 (9). pp. 1274-1275. ISSN 1089-5639 Chattaraj, P. K. ; Poddar, A. (1999) Molecular reactivity in the ground and excited electronic states through density-dependent local and global reactivity parameters Journal of Physical Chemistry A, 103 (43). pp. 8691-8699. ISSN 1089-5639 Chattaraj, Pratim K. ; Fuentealba, Patricio ; Jaque, Pablo ; Toro-Labbe, Alejandro (1999) Validity of the minimum polarizability principle in molecular vibrations and internal rotations: an ab initio SCF study Journal of Physical Chemistry A, 103 (46). pp. 9307-9312. ISSN 1089-5639 Chattaraj, P. K. ; Sengupta, S. ; Poddar, A. (1998) Chaotic dynamics of some quantum anharmonic oscillators Current Science, 74 (9). pp. 758-764. ISSN 0011-3891 Chattaraj, P. K. ; Sengupta, S. ; Poddar, A. (1998) Quantum fluid density functional theory of time-dependent processes International Journal of Quantum Chemistry, 69 (3). pp. 279-291. ISSN 0020-7608 Chattaraj, P. K. ; Poddar, A. (1998) A density functional treatment of chemical reactivity and the associated electronic structure principles in the excited electronic states Journal of Physical Chemistry A, 102 (48). pp. 9944-9948. ISSN 1089-5639 Chattaraj, P. K. ; Sengupta, S. (1997) Dynamics of chemical reactivity indices for a many-electron system in its ground and excited states Journal of Physical Chemistry A, 101 (42). pp. 7893-7900. ISSN 1089-5639 Chattaraj, P. K. ; Sengupta, S. (1996) Quantum chaos in Rydberg atoms: a quantum potential approach Current Science, 71 (2). pp. 134-139. ISSN 0011-3891 Sengupta, S. ; Chattaraj, P. K. (1996) The quantum theory of motion and signatures of chaos in the quantum behaviour of a classically chaotic system Physics Letters A, 215 (3-4). pp. 119-127. ISSN 0375-9601 Chattaraj, Pratim K. ; Cedillo, Andrés ; Parr, Robert G. (1996) Chemical softness in model electronic systems: dependence on temperature and chemical potential Chemical Physics, 204 (2-3). pp. 429-437. ISSN 0301-0104 Chattaraj, Pratim K. ; Ghosh, Swapan K. ; Liu, Shubin ; Parr, Robert G. (1996) Exchange-correlation potential and excited-state density functional theory International Journal of Quantum Chemistry, 60 . pp. 535-543. ISSN 0020-7608 Chattaraj, P. K. ; Sengupta, S. (1996) Popular electronic structure principles in a dynamical context Journal of Physical Chemistry A, 100 (40). pp. 16126-16130. ISSN 1089-5639 Chattaraj, P. K. ; Nath, S. (1995) Propagation of a wavepacket on a model fractal lattice Pramana - Journal of Physics, 45 (6). pp. 545-560. ISSN 0304-4289 Chattaraj, Pratim K. ; Cedillo, Andres ; Parr, Robert G. ; Arnett, Edward M. (1995) Appraisal of chemical bond making, bond breaking, and electron transfer in solution in the light of the principle of maximum hardness Journal of Organic Chemistry, 60 (15). pp. 4707-4714. ISSN 0022-3263 Chattaraj, Pratim K. ; Liu, Guang H. ; Parr, Robert G. (1995) The maximum hardness principle in the Gyftopoulos-Hatsopoulos three-level model for an atomic or molecular species and its positive and negative ions Chemical Physics Letters, 237 (1-2). pp. 171-176. ISSN 0009-2614 Nath, S. ; Bhattacharya, S. ; Chattaraj, P. K. (1995) Density functional calculation of a characteristic atomic radius Journal of Molecular Structure (Theochem), 331 (3). pp. 267-279. ISSN 0166-1280 Nath, S. ; Chattaraj, P. K. (1995) Electronegativity and hardness profiles of a chemical process: comparison between quantum fluid density functional theory and ab initio SCF method Pramana - The Journal of Physics, 45 (1). pp. 65-73. ISSN 0304-4289 Chattaraj, Pratim K. ; Cedillo, Andres ; Parr, Robert G. (1995) Fukui function from a gradient expansion formula, and estimate of hardness and covalent radius for an atom The Journal of Chemical Physics, 103 (24). pp. 10621-10626. ISSN 0021-9606 Chattaraj, P. K. ; Sebastian, K. L. (1995) Solitons in a ring : a theoretical model for psedudorotation? Journal of the Indian Chemical Society, 72 (8). pp. 521-524. ISSN 0019-4522 Chattaraj, Pratim K. ; Cedillo, Andres ; Parr, Robert G. (1995) Variational method for determining the Fukui function and chemical hardness of an electronic system The Journal of Chemical Physics, 103 (17). pp. 7645-7646. ISSN 0021-9606 Chattaraj, P. K. ; Nath, S. ; Sannigrahi, A. B. (1994) Hardness, chemical potential, and valency profiles of molecules under internal rotations Journal of Physical Chemistry, 98 (37). pp. 9143-9145. ISSN 0022-3654 Nath, S. ; Sannigrahi, A. B. ; Chattaraj, P. K. (1994) Hardness and bond index profiles of hydrogen-bonded complexes with single-minimum and double-minimum potentials Journal of Molecular Structure (Theochem), 309 (1). pp. 65-77. ISSN 0166-1280 Chattaraj, P. K. ; Nath, S. (1994) A dynamical study of the principle of maximum hardness Proceedings of the Indian Academy of Sciences - Chemical Sciences, 106 (2). pp. 229-249. ISSN 0253-4134 Chattaraj, P. K. ; Nath, S. (1994) Electronegativity dynamics in a chemical reaction International Journal of Quantum Chemistry, 49 (5). pp. 705-725. ISSN 0020-7608 Chattaraj, Pratim K. ; Schleyer, Paul V. R. (1994) An ab initio study resulting in a greater understanding of the HSAB principle Journal of the American Chemical Society, 116 (3). pp. 1067-1071. ISSN 0002-7863 Chattaraj, P. K. ; Nath, S. (1994) Hardness dynamics in a chemical reaction Chemical Physics Letters, 217 (3). pp. 342-348. ISSN 0009-2614 Nath, S. ; Sannigrahi, A.B. ; Chattaraj, P.K. (1994) Effect of basis sets on ab initio SCF calculations of molecular hardness Journal of Molecular Structure: THEOCHEM, 306 (1). pp. 87-90. ISSN 01661280 Chattaraj, P. K. ; Sengupta, S. (1993) Quantum fluid dynamics of a classically chaotic oscillator Physics Letters A, 181 (3). pp. 225-231. ISSN 0375-9601 Chattaraj, P. K. ; Nath, S. ; Sannigrahi, A. B. (1993) Ab initio SCF study of maximum hardness and maximum molecular valency principles Chemical Physics Letters, 212 (3-4). pp. 223-230. ISSN 0009-2614 Nath, S. ; Nandi, P. K. ; Sannigrahi, A. B. ; Chattaraj, P. K. (1993) Effect of basis sets and population analysis schemes on the calculation of group electronegativity Journal of Molecular Structure (Theochem), 279 . pp. 207-211. ISSN 0166-1280 Chattaraj, P. K. (1993) A new self-consistent method for calculating chemical hardness and other energy derivatives Journal of the Indian Chemical Society, 70 (2). pp. 103-105. ISSN 0019-4522 Chattaraj, P. K. (1992) Quantum fluid density functional theory of helium atom in an intense laser field International Journal of Quantum Chemistry, 41 (6). pp. 845-849. ISSN 0020-7608 Deb, B. M. ; Chattaraj, P. K. (1992) Thomas-fermi-type method for the direct calculation of electronic densities and properties of atoms and ions Physical Review A, 45 (3). pp. 1412-1419. ISSN 1050-2947 Chattara, P. K. (1992) Electronegativity and hardness: a density functional treatment Journal of the Indian Chemical Society, 69 (4). pp. 173-183. ISSN 0019-4522 Zhou, Zhongxiang ; Chattaraj, P. K. ; Parr, Robert G. ; Lee, Chengteh (1992) First-order gradient correction for the exchange-energy density functional for atoms Theoretical Chemistry Accounts: Theory, Computation, and Modeling / Theoretica Chimica Acta, 84 (3). pp. 237-243. ISSN 1432-881X Chattaraj, P. K. (1991) Atomic and molecular properties from the density functional definition of electronegativity Current Science, 61 (6). p. 391. ISSN 0011-3891 Chattaraj, P. K. ; Nandi, P. K. ; Sannigrahi, A. B. (1991) Improved hardness parameters for molecules Proceedings of the Indian Academy of Sciences - Chemical Sciences, 103 (4). pp. 583-589. ISSN 0253-4134 Deb, B. M. ; Chattaraj, P. K. ; Mishra, Smitarani (1991) Time-dependent quantum-fluid density-functional study of high-energy proton-helium collisions Physical Review A, 43 (3). pp. 1248-1257. ISSN 1050-2947 Chattaraj, Pratim K. ; Lee, Hsing ; Parr, Robert G. (1991) HSAB principle Journal of the American Chemical Society, 113 (5). pp. 1855-1856. ISSN 0002-7863 Parr, Robert G. ; Chattaraj, Pratim K. (1991) Principle of maximum hardness Journal of the American Chemical Society, 113 (5). pp. 1854-1855. ISSN 0002-7863 Harbola, M. K. ; Chattaraj, P. K. ; Parr, R. G. (1991) Aspects of the softness and hardness concepts of Density-Functional theory Israel Journal of Chemistry, 31 (4). pp. 395-402. ISSN 0021-2148 Chattaraj, P. K. (1990) Scattering of a structureless particle from different model Euclidean and non-Euclidean lattices Chemical Physics Letters, 175 (6). pp. 613-615. ISSN 0009-2614 Chattaraj, P. K. (1990) First-gradient corrections in Thomas-Fermi theory Physical Review A, 41 (11). pp. 6505-6508. ISSN 1050-2947 Chattaraj, P. K. (1990) Nonlinear Chemical Dynamics Symmetries and Singularity Structures . pp. 172-182. ISSN 0939-7426 Chattaraj, P. K. ; Sannigrahi, A. B. (1990) A simple group-theoretical derivation of the selection rules for rotational transitions Journal of Chemical Education, 67 (8). p. 653. ISSN 0021-9584 Deb, B. M. ; Chattaraj, P. K. (1989) Density-functional and hydrodynamical approach to ion-atom collisions through a new generalized nonlinear schrodinger equation Physical Review A, 39 (4). pp. 1696-1713. ISSN 1050-2947 Chattaraj, P. K. (1989) A pseudo-scattering technique for bound state calculation within density functional theory Chemical Physics Letters, 154 (6). pp. 541-543. ISSN 0009-2614 Deb, B. M. ; Chattaraj, P. K. (1988) Quantum fluid density functional theory of time-dependent phenomena: ion-atom collisions Chemical Physics Letters, 148 (6). pp. 550-556. ISSN 0009-2614 Deb, B. M. ; Chattaraj, P. K. (1988) New quadratic nondifferential Thomas-Fermi-Dirac-type equation for atoms Physical Review A, 37 (10). pp. 4030-4033. ISSN 1050-2947 Singl, Harjinder ; Chattaraj, P. K. (1988) Scattering from a model fractal lattice of dimension less than one Physics Letters A, 128 (6-7). pp. 355-359. ISSN 0375-9601 Deb, B. M. ; Chattaraj, P. K. (1988) Generalized Nonlinear Schrödinger Equations in Quantum Fluid Dynamics Solitons . pp. 359-365. ISSN 0940-2535 Chattaraj, P. K. ; Rao, S. Koneru ; Deb, B. M. (1987) Stability analysis of finite difference schemes for quantum mechanical equations of motion Journal of Computational Physics, 72 (2). pp. 504-512. ISSN 0021-9991 Deb, B. M. ; Chattaraj, P. K. (1987) How can density functional theory be excited from the ground state? Proceedings of the Indian Academy of Sciences - Chemical Sciences, 99 (1-2). pp. 67-72. ISSN 0253-4134 Singh, Harjinder ; Chattaraj, P K (1987) On scattering from fractal lattices Journal of Chemical Sciences, 99 (1-2). pp. 47-51. ISSN 0253-4134 Chattaraj, P. K. ; Mukherjee, A. ; Das, M. P. ; Deb, B. M. (1986) Improved z-dependence of the ground-state energies of neutral atoms Proceedings of the Indian Academy of Sciences - Chemical Sciences, 96 (3-4). pp. 231-239. ISSN 0253-4134 Deb, B. M. ; Chattaraj, P. K. (1986) Comments on the correlation between the weizsäcker correction and the binding energy of diatomic molecules Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 69 (3). pp. 259-263. ISSN 1432-881X Chattaraj, P. K. ; Deb, B. M. (1985) Uncertainty corrections to the thomas-fermi theory Chemical Physics Letters, 121 (1-2). pp. 143-146. ISSN 0009-2614 Haq, S. ; Chattaraj, P. K. ; Deb, B. M. (1984) A new form for the kinetic energy-density functional for many-electron systems Chemical Physics Letters, 111 (1-2). pp. 79-81. ISSN 0009-2614 |
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