Items where Author is "Chattaraj, Pratim Kumar"

Article

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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 1747-0277

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

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

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

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

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

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.

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 M_n-(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

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

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). pp. PR43-PR75. ISSN 0009-2665

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 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

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

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

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, Pratim Kumar ; Chakraborty, Arindam ; Giri, Santanab (2009) Net electrophilicity Journal of Physical Chemistry A, 113 (37). pp. 10068-10074. ISSN 1089-5639

Chattaraj, Pratim Kumar ; Roy, Debesh Ranjan ; Duley, Soma (2008) Bonding and aromaticity in an all-metal sandwich-like compound, Be^2-₈ Chemical Physics Letters, 460 (1-3). pp. 382-385. ISSN 0009-2614

Roy, Debesh Ranjan ; Chattaraj, Pratim Kumar (2008) Reactivity, selectivity, and aromaticity of Be^2-₃ and its complexes Journal of Physical Chemistry A, 112 (7). pp. 1612-1621. ISSN 1089-5639

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, 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

Tanwar, Akhilesh ; Pal, Sourav ; Roy, Debesh Ranjan ; Chattaraj, Pratim Kumar (2006) Minimum magnetizability principle Journal of Chemical Physics, 125 (5). pp. 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

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

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, 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

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

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

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

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 (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

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

Conference or Workshop Item

Giri, Santanab ; Chakraborty, Arindam ; Duley, Soma ; Merino, Gabriel ; Subramanian, Venkatesan ; Chattaraj, Pratim Kumar (2012) Analysis of the structure, bonding, aromaticity and existence of possible bond-stretch isomerism in trigonal anionic metal clusters, X_¯3(X = Be,Mg,Ca) In: Conference Proceedings.