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Pratim Kumar Chattaraj - Publications

Affiliations: 
1988-2023 Indian Institute of Technology Kharagpur, Kharagpur, West Bengal, India 
Area:
Theoretical Chemistry, Nonlinear Dynamics
Website:
http://www.chemistry.iitkgp.ac.in/faculty/PKC/web/index.php
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Year Citation  Score
2023 Ghara M, Mondal H, Pal R, Chattaraj PK. Frustrated Lewis Pairs: Bonding, Reactivity, and Applications. The Journal of Physical Chemistry. A. 127: 4561-4582. PMID 37216335 DOI: 10.1021/acs.jpca.3c02141  0.319
2023 Pal R, Chattaraj PK. On the Nature of the Partial Covalent Bond between Noble Gas Elements and Noble Metal Atoms. Molecules (Basel, Switzerland). 28. PMID 37050016 DOI: 10.3390/molecules28073253  0.38
2023 Pal R, Das P, Chattaraj PK. Global Optimization: A Soft Computing Perspective. The Journal of Physical Chemistry Letters. 14: 3468-3482. PMID 37011157 DOI: 10.1021/acs.jpclett.3c00246  0.26
2023 Mondal S, Jana G, Srivastava HK, Sastry GN, Chattaraj PK. Structure and stability of the sH binary hydrate cavity and host-guest versus guest-guest interactions therein: A DFT approach. Journal of Computational Chemistry. PMID 36916825 DOI: 10.1002/jcc.27102  0.325
2022 Pal R, Chattaraj PK. Can the Fluxionality in Borospherene Influence the Confinement-Induced Bonding between Two Noble Gas Atoms? Molecules (Basel, Switzerland). 27. PMID 36557816 DOI: 10.3390/molecules27248683  0.41
2022 Pal R, Patra SG, Chattaraj PK. Quantitative Structure-Toxicity Relationship in Bioactive Molecules from a Conceptual DFT Perspective. Pharmaceuticals (Basel, Switzerland). 15. PMID 36355555 DOI: 10.3390/ph15111383  0.328
2022 Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, et al. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics : Pccp. PMID 36269074 DOI: 10.1039/d2cp02827a  0.768
2022 Pal R, Poddar A, Chattaraj PK. On the Periodicity of the Information Theory and Conceptual DFT-Based Reactivity Descriptors. The Journal of Physical Chemistry. A. 126: 6801-6813. PMID 36154006 DOI: 10.1021/acs.jpca.2c04106  0.363
2022 Das P, Patra SG, Chattaraj PK. CBAl: Planar hexacoordinate boron (phB) in the global minimum structure. Physical Chemistry Chemical Physics : Pccp. PMID 36106478 DOI: 10.1039/d2cp03532d  0.373
2022 Saha R, Das P, Chattaraj PK. Molecular Electrides: An In Silico Perspective. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 35894262 DOI: 10.1002/cphc.202200329  0.343
2022 Chakraborty B, Jha R, Kar S, Chattaraj PK. Controlling Tunneling Oscillation and Quantum Localization in an Asymmetric Double-Well Potential: A Bohmian Perspective. The Journal of Physical Chemistry. A. 126: 4834-4847. PMID 35834735 DOI: 10.1021/acs.jpca.2c03049  0.28
2022 Das P, Khatun M, Anoop A, Chattaraj PK. CSiGe ( = 1-3): prospective systems containing planar tetracoordinate carbon (ptC). Physical Chemistry Chemical Physics : Pccp. PMID 35770562 DOI: 10.1039/d2cp01494g  0.363
2022 Pal R, Chattaraj PK. Electrophilicity index revisited. Journal of Computational Chemistry. PMID 35546516 DOI: 10.1002/jcc.26886  0.395
2022 He X, Guo C, Li M, Zhong S, Wan X, Rong C, Chattaraj PK, Zhao D. Revisiting the trapping of noble gases (He-Kr) by the triatomic H and Li species: a density functional reactivity theory study. Journal of Molecular Modeling. 28: 122. PMID 35437635 DOI: 10.1007/s00894-022-05099-7  0.409
2022 Das P, Chattaraj PK. CSiGaAl and CGeGaAl having planar tetracoordinate carbon atoms in their global minimum energy structures. Journal of Computational Chemistry. PMID 35322887 DOI: 10.1002/jcc.26845  0.406
2021 Jana G, Pal R, Chattaraj PK. 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. PMID 34747606 DOI: 10.1021/acs.jpca.1c07677  0.41
2021 Zhao D, He X, Li M, Wang B, Guo C, Rong C, Chattaraj PK, Liu S. Density functional theory studies of boron clusters with exotic properties in bonding, aromaticity and reactivity. Physical Chemistry Chemical Physics : Pccp. 23: 24118-24124. PMID 34730137 DOI: 10.1039/d1cp02516c  0.583
2021 Pal R, Poddar A, Chattaraj PK. Atomic Clusters: Structure, Reactivity, Bonding, and Dynamics. Frontiers in Chemistry. 9: 730548. PMID 34485247 DOI: 10.3389/fchem.2021.730548  0.383
2021 Das P, Chattaraj PK. Substituent Effects on Electride Characteristics of Mg(η-CH): A Theoretical Study. The Journal of Physical Chemistry. A. PMID 34254514 DOI: 10.1021/acs.jpca.1c04605  0.327
2021 Pal R, Chattaraj PK. Possible effects of fluxionality of a cavitand on its catalytic activity through confinement. Physical Chemistry Chemical Physics : Pccp. PMID 34169304 DOI: 10.1039/d1cp01826d  0.363
2021 Guo C, He X, Rong C, Lu T, Liu S, Chattaraj PK. Local Temperature as a Chemical Reactivity Descriptor. The Journal of Physical Chemistry Letters. 5623-5630. PMID 34110155 DOI: 10.1021/acs.jpclett.1c01207  0.567
2021 Chakraborty D, Chattaraj PK. Conceptual density functional theory based electronic structure principles. Chemical Science. 12: 6264-6279. PMID 34084424 DOI: 10.1039/d0sc07017c  0.359
2021 Pan S, Merino G, Chattaraj PK. Editorial: "Changing the Perspective of the Noble Gas Reactivity". Frontiers in Chemistry. 9: 658318. PMID 33869145 DOI: 10.3389/fchem.2021.658318  0.224
2021 Das P, Chattaraj PK. Comparison Between Electride Characteristics of Li@B and Li@C. Frontiers in Chemistry. 9: 638581. PMID 33791279 DOI: 10.3389/fchem.2021.638581  0.363
2021 Sarkar U, Chattaraj PK. Reactivity Dynamics. The Journal of Physical Chemistry. A. PMID 33566617 DOI: 10.1021/acs.jpca.0c10788  0.394
2020 Pan S, Jana G, Saha R, Zhao L, Chattaraj PK. Intriguing structural, bonding and reactivity features in some beryllium containing complexes. Physical Chemistry Chemical Physics : Pccp. PMID 33216081 DOI: 10.1039/d0cp04912c  0.373
2020 Das P, Chattaraj PK. Electride Characteristics of Some Binuclear Sandwich Complexes of Alkaline Earth Metals, M(η-L) (M = Be, Mg; L = CH, N, P, As). The Journal of Physical Chemistry. A. PMID 33190489 DOI: 10.1021/acs.jpca.0c08306  0.299
2020 Ghara M, Chattaraj PK. Noble Gas Binding Ability of an Au(I) Cation Stabilized by a Frustrated Lewis Pair: A DFT Study. Frontiers in Chemistry. 8: 616. PMID 32850643 DOI: 10.3389/Fchem.2020.00616  0.475
2020 Jana G, Chattaraj PK. Effect of substitution on the bonding in He dimer confined within dodecahedrane: A computational study. Journal of Computational Chemistry. PMID 32827169 DOI: 10.1002/Jcc.26403  0.418
2020 Li M, He X, Wang B, Zhao D, Rong C, Chattaraj PK, Liu S. Changes in Structure and Reactivity of Ng Encapsulated in Fullerenes: A Density Functional Theory Study. Frontiers in Chemistry. 8: 566. PMID 32719776 DOI: 10.3389/Fchem.2020.00566  0.614
2020 Ayers PW, Chattaraj PK, De Proft F, Toro-Labbé A. Tribute to Paul Geerlings. The Journal of Physical Chemistry. A. 124: 5061-5062. PMID 32580557 DOI: 10.1021/Acs.Jpca.0C04347  0.618
2020 Ghara M, Giri S, Chattaraj PK. Cycloaddition Reactions between HC = CHR (R = H, CN, CH) and a Cyclic P/B Frustrated Lewis Pair: A DFT Study. The Journal of Physical Chemistry. A. PMID 32383876 DOI: 10.1021/Acs.Jpca.0C02799  0.655
2020 Chand S, Pal A, Saha R, Das P, Sahoo R, Chattaraj PK, Das MC. Two Closely Related Zn(II)-MOFs for Their Large Difference in CO Uptake Capacities and Selective CO Sorption. Inorganic Chemistry. PMID 32343905 DOI: 10.1021/Acs.Inorgchem.0C00551  0.732
2020 Das P, Saha R, Chattaraj PK. Encapsulation of Mg inside a C cage forms an electride. Journal of Computational Chemistry. PMID 32267977 DOI: 10.1002/Jcc.26207  0.395
2020 Mandal S, Mandal A, Jana G, Mallik S, Roy S, Ghosh A, Chattaraj PK, Goswami DK. Low operating voltage organic field-effect transistors with gelatin as a moisture-induced ionic dielectric layer: the issues of high carrier mobility. Acs Applied Materials & Interfaces. PMID 32233358 DOI: 10.1021/Acsami.0C01499  0.318
2020 Sharma V, De D, Saha R, Chattaraj PK, Bharadwaj PK. Flexibility Induced Encapsulation of Ultrafine Palladium Nanoparticles into Organic Cages for Tsuji-Trost Allylation. Acs Applied Materials & Interfaces. PMID 31977185 DOI: 10.1021/Acsami.9B19480  0.529
2020 Gupta M, Chatterjee N, De D, Saha R, Chattaraj PK, Oliver CL, Bharadwaj PK. Metal-Organic Frameworks of Cu(II) Constructed from Functionalized Ligands for High Capacity H and CO Gas Adsorption and Catalytic Studies. Inorganic Chemistry. PMID 31965795 DOI: 10.1021/Acs.Inorgchem.9B03012  0.559
2020 Morales-Bayuelo A, Sánchez-Márquez J, Jana G, Chattaraj PK. A conceptual DFT analysis of the plausible mechanism of some pericyclic reactions Structural Chemistry. 31: 1745-1756. DOI: 10.1007/S11224-020-01527-7  0.387
2020 Mitra A, Jana G, Agrawal P, Sural S, Chattaraj PK. Integrating firefly algorithm with density functional theory for global optimization of Al42− clusters Theoretical Chemistry Accounts. 139. DOI: 10.1007/S00214-020-2550-Y  0.412
2020 Geerlings P, Chamorro E, Chattaraj PK, De Proft F, Gázquez JL, Liu S, Morell C, Toro-Labbé A, Vela A, Ayers P. Conceptual density functional theory: status, prospects, issues Theoretical Chemistry Accounts. 139. DOI: 10.1007/S00214-020-2546-7  0.794
2019 Saha R, Pan S, Chattaraj PK, Merino G. 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 (Cambridge, England : 2003). PMID 31848549 DOI: 10.1039/C9Dt04213J  0.368
2019 Ghara M, Pan S, Chattaraj PK. Donor-Acceptor vs Electron-Shared Bonding: Triatomic SiC (n≤3) Clusters Stabilized by Cyclic Alkyl(amino) Carbene. The Journal of Physical Chemistry. A. PMID 31774284 DOI: 10.1021/Acs.Jpca.9B09807  0.444
2019 Ghara M, Pan S, Chattaraj PK. 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 : Pccp. PMID 31539015 DOI: 10.1039/C9Cp03756J  0.466
2019 Saha R, Jana G, Pan S, Merino G, Chattaraj PK. How Far Can One Push the Noble Gases Towards Bonding?: A Personal Account. Molecules (Basel, Switzerland). 24. PMID 31412650 DOI: 10.3390/Molecules24162933  0.477
2019 Jana G, Mitra A, Pan S, Sural S, Chattaraj PK. Modified Particle Swarm Optimization Algorithms for the Generation of Stable Structures of Carbon Clusters, C ( = 3-6, 10). Frontiers in Chemistry. 7: 485. PMID 31355182 DOI: 10.3389/Fchem.2019.00485  0.38
2019 Wu J, Yu D, Liu S, Rong C, Zhong AG, Chattaraj PK, Liu S. Is It Possible to Determine Oxidation States for Atoms in Molecules Using Density-Based Quantities? An Information-Theoretic Approach and Conceptual Density Functional Theory Study. The Journal of Physical Chemistry. A. PMID 31305075 DOI: 10.1021/Acs.Jpca.9B05054  0.6
2019 Merino G, Saha R, Pan S, Chattaraj PK. Unprecedented Bonding Situation in Viable E2(NHBMe)2 (E = Be, Mg; NHBMe = (HCNMe)2B) Complexes: Neutral E2 Forms a Single E-E Covalent Bond. Angewandte Chemie (International Ed. in English). PMID 30943318 DOI: 10.1002/Anie.201900992  0.393
2019 Homray M, Mondal S, Misra A, Chattaraj PK. Bond stretch isomerism in Be driven by the Renner-Teller effect. Physical Chemistry Chemical Physics : Pccp. PMID 30924835 DOI: 10.1039/C9Cp00643E  0.493
2019 Dutta R, Jana G, Mondal D, Pyne A, Sil S, Chattaraj PK, Sarkar N. The role of viscosity in various dynamical processes of different fluorophores in ionic liquid-cosolvent mixtures: a femtosecond fluorescence upconversion study. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. PMID 30916109 DOI: 10.1039/C9Pp00045C  0.451
2019 Chakraborty D, Chattaraj PK. Bonding, Reactivity and Dynamics in Confined Systems. The Journal of Physical Chemistry. A. PMID 30900895 DOI: 10.1021/Acs.Jpca.9B00830  0.473
2019 Pan S, Jana G, Merino G, Chattaraj PK. Noble-Noble Strong Union: Gold at Its Best to Make a Bond with a Noble Gas Atom. Chemistryopen. 8: 173-187. PMID 30740292 DOI: 10.1002/Open.201800257  0.454
2019 Pal R, Pal G, Jana G, Chattaraj PK. An In Silico QSAR Model Study Using Electrophilicity as a Possible Descriptor Against T. Brucei International Journal of Chemoinformatics and Chemical Engineering. 8: 57-68. DOI: 10.4018/ijcce.20190701.oa1  0.305
2019 Samanta B, DE A, Jana G, Chattaraj PK, Ganguly N, Rodriguez MG. NeVAE: A Deep Generative Model for Molecular Graphs Proceedings of the Aaai Conference On Artificial Intelligence. 33: 1110-1117. DOI: 10.1609/aaai.v33i01.33011110  0.279
2019 Mondal P, Jana G, Behera PK, Chattaraj PK, Singha NK. A new healable polymer material based on ultrafast Diels–Alder ‘click’ chemistry using triazolinedione and fluorescent anthracyl derivatives: a mechanistic approach Polymer Chemistry. 10: 5070-5079. DOI: 10.1039/C9Py00499H  0.368
2019 Ghara M, Chattaraj PK. A computational study on hydrogenation of CO2, catalyzed by a bridged B/N frustrated Lewis pair Structural Chemistry. 30: 1067-1077. DOI: 10.1007/S11224-018-1264-4  0.416
2019 Pal R, Jana G, Chattaraj PK. Ligand stabilized transient “MNC” and its influence on MNC → MCN isomerization process: a computational study (M = Cu, Ag, and Au) Theoretical Chemistry Accounts. 139. DOI: 10.1007/S00214-019-2532-0  0.463
2019 Wang B, Rong C, Chattaraj PK, Liu S. A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge Theoretical Chemistry Accounts. 138. DOI: 10.1007/S00214-019-2515-1  0.6
2019 Jana G, Jha R, Pan S, Chattaraj PK. Microsolvation of lithium–phosphorus double helix: a DFT study Theoretical Chemistry Accounts. 138. DOI: 10.1007/S00214-019-2462-X  0.482
2019 Kumar A, Ananthakrishnan R, Jana G, Chattaraj PK, Nayak S, Ghosh SK. An Intramolecular Charge Transfer Induced Fluorescent Chemosensor for Selective Detection of Mercury (II) and its Self‐Turn‐On Inside Live Cells at Physiological pH Chemistryselect. 4: 4810-4819. DOI: 10.1002/SLCT.201900375  0.211
2019 Jana G, Pal R, Sural S, Chattaraj PK. Quantitative structure‐toxicity relationship: An “in silico study” using electrophilicity and hydrophobicity as descriptors International Journal of Quantum Chemistry. 120. DOI: 10.1002/Qua.26097  0.347
2019 Saha R, Das P, Chattaraj PK. A Complex Containing Four Magnesium Atoms and Two Mg-Mg Bonds Behaving as an Electride European Journal of Inorganic Chemistry. 2019: 4105-4111. DOI: 10.1002/Ejic.201900813  0.391
2018 Saha R, Chattaraj PK. Activation of Small Molecules (H, CO, NO, CH, and CH) by a Porphyrinoid-Based Dimagnesium(I) Complex, an Electride. Acs Omega. 3: 17199-17211. PMID 31458339 DOI: 10.1021/acsomega.8b03006  0.374
2018 Saha R, Pan S, Chattaraj PK. Stabilization of Boron-Boron Triple Bonds by Mesoionic Carbenes. Acs Omega. 3: 13720-13730. PMID 31458073 DOI: 10.1021/acsomega.8b02305  0.326
2018 Pal R, Jana G, Sural S, Chattaraj PK. Hydrophobicity versus electrophilicity: A new protocol toward quantitative structure-toxicity relationship. Chemical Biology & Drug Design. PMID 30597757 DOI: 10.1111/Cbdd.13428  0.393
2018 Jana G, Pan S, Merino G, Chattaraj PK. Noble Gas Inserted Metal Acetylides (Metal = Cu, Ag, Au). The Journal of Physical Chemistry. A. PMID 30110546 DOI: 10.1021/Acs.Jpca.8B05404  0.431
2018 Ghara M, Chakraborty D, Chattaraj PK. Confinement induced catalytic activity in a Diels-Alder reaction: comparison among various CB[n], n = 6-8, cavitands. Journal of Molecular Modeling. 24: 228. PMID 30097736 DOI: 10.1007/S00894-018-3765-X  0.385
2018 Jana G, Pan S, Osorio E, Zhao L, Merino G, Chattaraj PK. Cyanide-isocyanide isomerization: stability and bonding in noble gas inserted metal cyanides (metal = Cu, Ag, Au). Physical Chemistry Chemical Physics : Pccp. PMID 29947384 DOI: 10.1039/C8Cp02837K  0.449
2018 Tsuneda T, Singh RK, Chattaraj PK. Diagrams for comprehensive molecular orbital-based chemical reaction analyses: reactive orbital energy diagrams. Physical Chemistry Chemical Physics : Pccp. PMID 29761183 DOI: 10.1039/C8Cp00461G  0.461
2018 Pan S, Cabellos JL, Orozco-Ic M, Chattaraj PK, Zhao L, Merino G. Planar pentacoordinate carbon in CGa derivatives. Physical Chemistry Chemical Physics : Pccp. PMID 29701211 DOI: 10.1039/C8Cp01009A  0.416
2018 Pan S, Ghara M, Kar S, Zarate X, Merino G, Chattaraj PK. Noble gas encapsulated B40 cage. Physical Chemistry Chemical Physics : Pccp. PMID 29299567 DOI: 10.1039/C7Cp07890K  0.423
2018 Jana G, Pan S, Rodríguez-Kessler PL, Merino G, Chattaraj PK. Adsorption of Molecular Hydrogen on Lithium–Phosphorus Double-Helices The Journal of Physical Chemistry C. 122: 27941-27946. DOI: 10.1021/Acs.Jpcc.8B09811  0.43
2018 Saha R, Sharma V, De D, Bharadwaj PK, Chattaraj PK. A (T–P) phase diagram for the adsorption/desorption of carbon dioxide and hydrogen in a Cu(II)-MOF Polyhedron. 153: 254-260. DOI: 10.1016/J.Poly.2018.07.048  0.564
2018 Mondal S, Goswami T, Jana G, Misra A, Chattaraj PK. A possible reason behind the initial formation of pentagonal dodecahedron cavities in sI-methane hydrate nucleation: A DFT study Chemical Physics Letters. 691: 415-420. DOI: 10.1016/J.Cplett.2017.11.054  0.391
2018 Majumder A, Ghara M, Chattaraj PK. Exohedral complexation of B39- with ECp∗+ half-sandwich complexes (E Si, Ge, Sn, Pb): A DFT study Computational and Theoretical Chemistry. 1140: 49-55. DOI: 10.1016/J.Comptc.2018.07.018  0.392
2018 Morales-Bayuelo A, Sánchez-Márquez J, Jana G, Chattaraj PK. 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: e25778. DOI: 10.1002/Qua.25778  0.446
2018 Mitikiri P, Jana G, Sural S, Chattaraj PK. A machine learning technique toward generating minimum energy structures of small boron clusters International Journal of Quantum Chemistry. 118: e25672. DOI: 10.1002/Qua.25672  0.355
2018 Ghara M, Chattaraj PK. Fixation of nitrous oxide (N2 O) by 1, 4, 2, 5-diazadiborinine: A DFT study International Journal of Quantum Chemistry. 118: e25593. DOI: 10.1002/Qua.25593  0.326
2017 Pan S, Kar S, Saha R, Osorio E, Zarate X, Zhao L, Merino G, Chattaraj PK. Boron Nanowheel with an Axle Containing Noble Gas Atoms: Viable Noble Gas bound MB10- Clusters (M = Nb, Ta). Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29226483 DOI: 10.1002/Chem.201705790  0.426
2017 Sharma V, De D, Saha R, Das R, Chattaraj PK, Bharadwaj PK. A Cu(ii)-MOF capable of fixing CO2 from air and showing high capacity H2 and CO2 adsorption. Chemical Communications (Cambridge, England). 53: 13371-13374. PMID 29199739 DOI: 10.1039/C7Cc08315G  0.514
2017 Pan S, Jana G, Ravell E, Zarate X, Merino G, Chattaraj PK, Osorio E. 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 (Weinheim An Der Bergstrasse, Germany). PMID 29194873 DOI: 10.1002/Chem.201705112  0.443
2017 Chakraborty D, Chattaraj PK. Host-guest interactions between octa acid and cations/nucleobases. Journal of Computational Chemistry. PMID 29105789 DOI: 10.1002/Jcc.25097  0.42
2017 Chakraborty D, Chattaraj PK. Confinement induced thermodynamic and kinetic facilitation of some Diels-Alder reactions inside a CB[7] cavitand. Journal of Computational Chemistry. PMID 29094421 DOI: 10.1002/Jcc.25094  0.476
2017 Chakraborty D, Chattaraj PK. Reactions involving some gas molecules through sequestration on Al12 Be cluster: An electron density based study. Journal of Computational Chemistry. PMID 29094387 DOI: 10.1002/Jcc.25092  0.433
2017 Miranda-Quintana RA, Chattaraj PK, Ayers PW. Finite temperature grand canonical ensemble study of the minimum electrophilicity principle. The Journal of Chemical Physics. 147: 124103. PMID 28964021 DOI: 10.1063/1.4996443  0.564
2017 Pan S, Jana G, Gupta A, Merino G, Chattaraj PK. Endohedral gas adsorption by cucurbit[7]uril: a theoretical study. Physical Chemistry Chemical Physics : Pccp. PMID 28853457 DOI: 10.1039/C7Cp03984K  0.415
2017 Chakraborty D, Das R, Chattaraj PK. Change in optoelectronic properties of ExBox(+4) on functionalization and guest encapsulation. Physical Chemistry Chemical Physics : Pccp. PMID 28825739 DOI: 10.1039/C7Cp02433A  0.433
2017 Chakraborty D, Chattaraj PK. Effect of Functionalization of Boron Nitride Flakes by Main Group Metal Clusters on their Optoelectronic Properties. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 28809159 DOI: 10.1088/1361-648X/Aa8651  0.417
2017 Jana G, Pan S, Merino G, Chattaraj PK. 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. PMID 28762737 DOI: 10.1021/Acs.Jpca.7B04993  0.405
2017 Yu D, Rong C, Lu T, Chattaraj PK, De Proft F, Liu S. Aromaticity and antiaromaticity of substituted fulvene derivatives: perspectives from the information-theoretic approach in density functional reactivity theory. Physical Chemistry Chemical Physics : Pccp. PMID 28692080 DOI: 10.1039/C7Cp03544F  0.605
2017 Chattaraj PK, Chakraborty D, Das R. 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 : a European Journal of Chemical Physics and Physical Chemistry. PMID 28557293 DOI: 10.1002/Cphc.201700308  0.451
2017 Jana G, Pan S, Chattaraj PK. 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. PMID 28448147 DOI: 10.1021/Acs.Jpca.7B02520  0.429
2017 Saha R, Pan S, Chattaraj PK. NgMCp+: Noble Gas Bound Half-Sandwich Complexes (Ng = He-Rn, M = Be-Ba, Cp = η5-C5H5). The Journal of Physical Chemistry. A. PMID 28423279 DOI: 10.1021/Acs.Jpca.7B00389  0.447
2017 Saha R, Kar S, Pan S, Martínez-Guajardo G, Merino G, Chattaraj PK. A Spinning Umbrella: Carbon Monoxide and Dinitrogen Bound MB12- Clusters (M = Co, Rh, Ir). The Journal of Physical Chemistry. A. PMID 28363021 DOI: 10.1021/Acs.Jpca.6B12232  0.45
2017 Pan S, Saha R, Osorio E, Chattaraj PK, Frenking G, Merino G. Ligand Supported E3 Clusters (E = Si-Sn). Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28272760 DOI: 10.1002/Chem.201700494  0.415
2017 Saha R, Pan S, Frenking G, Chattaraj PK, Merino G. The strongest CO binding and the highest C-O stretching frequency. Physical Chemistry Chemical Physics : Pccp. PMID 28054679 DOI: 10.1039/C6Cp06824C  0.379
2017 Pan S, Chattaraj PK. Favorable Direction in a Chemical Reaction Through the Maximum Hardness Principle Journal of the Mexican Chemical Society. 57. DOI: 10.29356/Jmcs.V57I1.232  0.438
2017 Pan S, Chattaraj PK. Role of Lithium Decoration on Hydrogen Storage Potential Journal of the Mexican Chemical Society. 56. DOI: 10.29356/Jmcs.V56I3.284  0.479
2017 Homray M, Misra A, Chattaraj PK. Aromaticity in the Light of Magnetic Criteria Current Organic Chemistry. 21: 2699-2704. DOI: 10.2174/1385272821666170428124343  0.306
2017 Pan S, Saha R, Gupta A, Chattaraj PK. Modeling of 1-D Nanowires and analyzing their Hydrogen and Noble Gas Binding Ability Journal of Chemical Sciences. 129: 849-858. DOI: 10.1007/S12039-017-1232-3  0.416
2017 Kar S, Chattaraj PK. Tunneling and quantum localization in chaos-driven symmetric triple well potential: An approach using quantum theory of motion International Journal of Quantum Chemistry. 118: e25531. DOI: 10.1002/Qua.25531  0.374
2017 Saha R, Mandal B, Chattaraj PK. HNgBeF3 (Ng = Ar-Rn): Superhalogen-supported noble gas insertion compounds International Journal of Quantum Chemistry. 118: e25499. DOI: 10.1002/Qua.25499  0.502
2017 Chakraborty D, Das R, Chattaraj PK. 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: 2134-2134. DOI: 10.1002/Cphc.201700853  0.375
2017 Pan S, Saha R, Osorio E, Chattaraj PK, Frenking G, Merino G. Frontispiece: Ligand-Supported E3 Clusters (E=Si-Sn) Chemistry - a European Journal. 23. DOI: 10.1002/Chem.201783163  0.336
2016 Saha R, Pan S, Chattaraj PK. Statistical Significance of the Maximum Hardness Principle Applied to Some Selected Chemical Reactions. Molecules (Basel, Switzerland). 21. PMID 27827967 DOI: 10.3390/Molecules21111477  0.408
2016 Chakraborty D, Chattaraj PK. Possible sequestration of polar gas molecules by superhalogen supported aluminum nitride nanoflakes. Journal of Molecular Modeling. 22: 271. PMID 27783228 DOI: 10.1007/S00894-016-3153-3  0.458
2016 Ghosh A, Mandal S, Chattaraj PK, Banerjee P. Ring Expansion of Donor-Acceptor Cyclopropane via Substituent Controlled Selective N-Transfer of Oxaziridine: Synthetic and Mechanistic Insights. Organic Letters. PMID 27684195 DOI: 10.1021/Acs.Orglett.6B02417  0.393
2016 Ghara M, Pan S, Kumar A, Merino G, Chattaraj PK. 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. PMID 27425405 DOI: 10.1002/Jcc.24446  0.458
2016 Chakraborty D, Chattaraj PK. Optical response and gas sequestration properties of metal cluster supported graphene nanoflakes. Physical Chemistry Chemical Physics : Pccp. PMID 27346831 DOI: 10.1039/C6Cp02134D  0.427
2016 Mandal S, Nandi S, Anoop A, Chattaraj PK. Viability of aromatic all-pnictogen anions. Physical Chemistry Chemical Physics : Pccp. PMID 26745786 DOI: 10.1039/C5Cp07236K  0.513
2016 Pan S, Ghara M, Ghosh S, Chattaraj PK. Noble gas bound beryllium chromate and beryllium hydrogen phosphate: a comparison with noble gas bound beryllium oxide Rsc Advances. 6: 92786-92794. DOI: 10.1039/C6Ra20232B  0.391
2016 Saha R, Pan S, Mandal S, Orozco M, Merino G, Chattaraj PK. Noble gas supported B3+ cluster: Formation of strong covalent noble gas-boron bonds Rsc Advances. 6: 78611-78620. DOI: 10.1039/C6Ra16188J  0.442
2016 Liu L, Moreno D, Osorio E, Castro AC, Pan S, Chattaraj PK, Heine T, Merino G. Structure and bonding of IrB12−: converting a rigid boron B12 platelet to a Wankel motor Rsc Advances. 6: 27177-27182. DOI: 10.1039/C6Ra02992B  0.376
2016 Chakraborty D, Chattaraj PK. 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: 27782-27799. DOI: 10.1021/Acs.Jpcc.6B08404  0.422
2016 Pan S, Saha R, Mandal S, Mondal S, Gupta A, Fernández-Herrera MA, Merino G, Chattaraj PK. Selectivity in Gas Adsorption by Molecular Cucurbit[6]uril Journal of Physical Chemistry C. 120: 13911-13921. DOI: 10.1021/Acs.Jpcc.6B02545  0.388
2016 Ghara M, Pan S, Deb J, Kumar A, Sarkar U, Chattaraj PK. 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: 1537-1548. DOI: 10.1007/S12039-016-1150-9  0.486
2016 Chakraborty D, Pan S, Chattaraj PK. Encapsulation of small gas molecules and rare gas atoms inside the octa acid cavitand Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1876-Y  0.441
2016 Jana G, Saha R, Pan S, Kumar A, Merino G, Chattaraj PK. Noble Gas Binding Ability of Metal-Bipyridine Monocationic Complexes (Metal=Cu, Ag, Au): A Computational Study Chemistryselect. 1: 5842-5849. DOI: 10.1002/SLCT.201601245  0.239
2016 Pan S, Saha R, Kumar A, Gupta A, Merino G, Chattaraj PK. A noble interaction: An assessment of noble gas binding ability of metal oxides (metal=Cu, Ag, Au) International Journal of Quantum Chemistry. DOI: 10.1002/Qua.25121  0.434
2016 Saha R, Pan S, Mandal S, Orozco M, Merino G, Chattaraj PK. ChemInform Abstract: Noble Gas Supported B3+Cluster: Formation of Strong Covalent Noble Gas-Boron Bonds. Cheminform. 47. DOI: 10.1002/CHIN.201644001  0.285
2016 Liu L, Moreno D, Osorio E, Castro AC, Pan S, Chattaraj PK, Heine T, Merino G. ChemInform Abstract: Structure and Bonding of IrB12-: Converting a Rigid Boron B12Platelet to a Wankel Motor. Cheminform. 47. DOI: 10.1002/chin.201622001  0.265
2015 Vijayaraj R, Subramanian V, Chattaraj PK. Comparison of Global Reactivity Descriptors Calculated Using Various Density Functionals: A QSAR Perspective. Journal of Chemical Theory and Computation. 5: 2744-53. PMID 26631787 DOI: 10.1021/ct900347f  0.392
2015 Pan S, Saha R, Mandal S, Chattaraj PK. 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 : Pccp. PMID 26624276 DOI: 10.1039/C5Cp06282A  0.401
2015 Vargas-Caamal A, Pan S, Ortiz-Chi F, Cabellos JL, Boto RA, Contreras-Garcia J, Restrepo A, Chattaraj PK, Merino G. How strong are the metallocene-metallocene interactions? Cases of ferrocene, ruthenocene, and osmocene. Physical Chemistry Chemical Physics : Pccp. PMID 26618629 DOI: 10.1039/C5Cp05956A  0.413
2015 Pan S, Gupta A, Saha R, Merino G, Chattaraj PK. A coupled-cluster study on the noble gas binding ability of metal cyanides versus metal halides (metal = Cu, Ag, Au). Journal of Computational Chemistry. PMID 26399383 DOI: 10.1002/Jcc.24190  0.462
2015 Morales-Bayuelo A, Pan S, Caballero J, Chattaraj PK. Analyzing torquoselectivity in electrocyclic ring opening reactions of trans-3,4-dimethylcyclobutene and 3-formylcyclobutene through electronic structure principles. Physical Chemistry Chemical Physics : Pccp. 17: 23104-11. PMID 26278203 DOI: 10.1039/C5Cp02647D  0.427
2015 Pan S, Moreno D, Ghosh S, Chattaraj PK, Merino G. Structure and stability of noble gas bound EX3+ compounds (E = C, Ge, Sn, Pb; X = H, F, Cl, Br). Journal of Computational Chemistry. PMID 26132752 DOI: 10.1002/Jcc.23986  0.443
2015 Martínez-Guajardo G, Luis Cabellos J, Díaz-Celaya A, Pan S, Islas R, Chattaraj PK, Heine T, Merino G. Dynamical behavior of Borospherene: A Nanobubble. Scientific Reports. 5: 11287. PMID 26096039 DOI: 10.1038/Srep11287  0.382
2015 Chakraborty D, Kar S, Chattaraj PK. Orbital free DFT versus single density equation: a perspective through quantum domain behavior of a classically chaotic system. Physical Chemistry Chemical Physics : Pccp. PMID 26033095 DOI: 10.1039/C5Cp00995B  0.386
2015 Saha R, Pan S, Merino G, Chattaraj PK. Comparative Study on the Noble-Gas Binding Ability of BeX Clusters (X = SO4, CO3, O). The Journal of Physical Chemistry. A. 119: 6746-52. PMID 26024440 DOI: 10.1021/Acs.Jpca.5B03888  0.452
2015 Pan S, Mandal S, Chattaraj PK. Cucurbit[6]uril: A Possible Host for Noble Gas Atoms. The Journal of Physical Chemistry. B. PMID 25989462 DOI: 10.1021/Acs.Jpcb.5B01396  0.447
2015 Rong C, Lu T, Ayers PW, Chattaraj PK, Liu S. Correction: Scaling properties of information-theoretic quantities in density functional reactivity theory. Physical Chemistry Chemical Physics : Pccp. 17: 11110-1. PMID 25826700 DOI: 10.1039/C5Cp90049B  0.662
2015 Pan S, Saha R, Chattaraj PK. Exploring the nature of silicon-noble gas bonds in H3SiNgNSi and HSiNgNSi compounds (Ng = Xe, Rn). International Journal of Molecular Sciences. 16: 6402-18. PMID 25809612 DOI: 10.3390/Ijms16036402  0.447
2015 Chakraborty D, Chattaraj PK. In quest of a superhalogen supported covalent bond involving a noble gas atom. The Journal of Physical Chemistry. A. 119: 3064-74. PMID 25733034 DOI: 10.1021/Jp513018V  0.489
2015 Rong C, Lu T, Ayers PW, Chattaraj PK, Liu S. Scaling properties of information-theoretic quantities in density functional reactivity theory. Physical Chemistry Chemical Physics : Pccp. 17: 4977-88. PMID 25592375 DOI: 10.1039/C4Cp05609D  0.708
2015 Pan S, Gupta A, Mandal S, Moreno D, Merino G, Chattaraj PK. Metastable behavior of noble gas inserted tin and lead fluorides. Physical Chemistry Chemical Physics : Pccp. 17: 972-82. PMID 25408148 DOI: 10.1039/C4Cp03856H  0.456
2015 Mondal S, Chattaraj PK. Noble gas encapsulation: clathrate hydrates and their HF doped analogues. Physical Chemistry Chemical Physics : Pccp. 16: 17943-54. PMID 25047071 DOI: 10.1039/C4Cp02062F  0.463
2015 Das R, Chattaraj PK. Gas storage potential of ExBox⁴⁺ and its Li-decorated derivative. Physical Chemistry Chemical Physics : Pccp. 16: 21964-79. PMID 25002115 DOI: 10.1039/C4Cp02199A  0.432
2015 Pan S, Gupta A, Subramanian V, Chattaraj PK. Quantitative structure-activity/property/toxicity relationships through conceptual density functional theory-based reactivity descriptors Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment. 123-179. DOI: 10.4018/978-1-4666-8136-1.ch004  0.337
2015 Chakraborty D, Chattaraj PK. Interaction of BN- and BP-doped graphene nanoflakes with some representative neutral molecules and anions Molecular Physics. 113: 2916-2929. DOI: 10.1080/00268976.2015.1059511  0.451
2015 Pan S, Saha R, Chattaraj PK. On the stability of noble gas bound 1-tris(pyrazolyl)borate beryllium and magnesium complexes New Journal of Chemistry. 39: 6778-6786. DOI: 10.1039/C5Nj00983A  0.467
2015 Chakraborty D, Chattaraj PK. Confinement induced binding in noble gas atoms within a BN-doped carbon nanotube Chemical Physics Letters. 621: 29-34. DOI: 10.1016/J.Cplett.2014.12.053  0.428
2015 Mondal S, Ghara M, Chattaraj PK. Hydrogen trapping potential of (HF)m (m=1-8) and (H2O)n (n=1-10) clusters Computational and Theoretical Chemistry. 1071: 18-26. DOI: 10.1016/J.Comptc.2015.08.009  0.443
2015 Kar S, Carbó-Dorca R, Chattaraj PK. Fermi accelerator: A new insight from quantum theory of motion International Journal of Quantum Chemistry. 115: 1733-1738. DOI: 10.1002/Qua.25009  0.359
2015 Mandal S, Pan S, Deb D, Giri S, Duley S, Radenkovic S, Cooper DL, Bultinck P, Anoop A, Bhattacharjee M, Chattaraj PK. Three-dimensional networks containing rectangular Sr4 and Ba4 units: Synthesis, structure, bonding, and potential application for Ne gas separation International Journal of Quantum Chemistry. 115: 1501-1509. DOI: 10.1002/Qua.24970  0.664
2015 Goswami T, Paul S, Mandal S, Misra A, Anoop A, Chattaraj PK. Unique bonding pattern and resulting bond stretch isomerism in Be3 2- International Journal of Quantum Chemistry. 115: 426-433. DOI: 10.1002/Qua.24866  0.485
2015 Das R, Chakraborty A, Pan S, Chattaraj PK. ChemInform Abstract: Aromaticity in Polyacenes and Their Structural Analogues Cheminform. 46: no-no. DOI: 10.1002/CHIN.201512337  0.254
2014 Sengupta S, Khatua M, Chattaraj PK. Bohmian trajectory from the "classical" Schrödinger equation. Chaos (Woodbury, N.Y.). 24: 043123. PMID 25554043 DOI: 10.1063/1.4901034  0.345
2014 Das R, Chattaraj PK. Host-guest interactions in ExBox4+. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 4108-16. PMID 25348825 DOI: 10.1002/Cphc.201402523  0.416
2014 Pan S, Moreno D, Merino G, Chattaraj PK. Stability of noble-gas-bound SiH₃⁺ clusters. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 3554-64. PMID 25139378 DOI: 10.1002/Cphc.201402370  0.451
2014 Pan S, Moreno D, Cabellos JL, Merino G, Chattaraj PK. Ab initio study on the stability of Ng(n)Be₂N₂, Ng(n)Be₃N₂ and NgBeSiN₂ clusters. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 2618-25. PMID 24889378 DOI: 10.1002/Cphc.201402101  0.468
2014 Azpiroz JM, Islas R, Moreno D, Fernández-Herrera MA, Pan S, Chattaraj PK, Martínez-Guajardo G, Ugalde JM, Merino G. Carbo-cages: a computational study. The Journal of Organic Chemistry. 79: 5463-70. PMID 24845631 DOI: 10.1021/Jo500488C  0.425
2014 Moreno D, Pan S, Zeonjuk LL, Islas R, Osorio E, Martínez-Guajardo G, Chattaraj PK, Heine T, Merino G. B18(2-): a quasi-planar bowl member of the Wankel motor family. Chemical Communications (Cambridge, England). 50: 8140-3. PMID 24807809 DOI: 10.1039/C4Cc02225D  0.378
2014 Khatua M, Pan S, Chattaraj PK. Confinement induced binding of noble gas atoms. The Journal of Chemical Physics. 140: 164306. PMID 24784269 DOI: 10.1063/1.4871800  0.484
2014 Pan S, Moreno D, Cabellos JL, Romero J, Reyes A, Merino G, Chattaraj PK. In quest of strong Be-Ng bonds among the neutral Ng-Be complexes. The Journal of Physical Chemistry. A. 118: 487-94. PMID 24199587 DOI: 10.1021/Jp409941V  0.427
2014 Khatua M, Sarkar U, Chattaraj PK. Reactivity dynamics of confined atoms in the presence of an external magnetic field The European Physical Journal D. 68. DOI: 10.1140/Epjd/E2013-40472-Y  0.423
2014 Vigneresse J, Truche L, Chattaraj PK. Metal (copper) segregation in magmas Lithos. 208: 462-470. DOI: 10.1016/J.Lithos.2014.09.025  0.36
2014 Khatua M, Pan S, Chattaraj PK. Confinement of (HF)2 in Cn (n = 60, 70, 80, 90) cages Chemical Physics Letters. 616: 49-54. DOI: 10.1016/J.Cplett.2014.10.025  0.456
2014 Jalife S, Audiffred M, Islas R, Escalante S, Pan S, Chattaraj PK, Merino G. The inorganic analogues of carbo-benzene Chemical Physics Letters. 610: 209-212. DOI: 10.1016/J.Cplett.2014.07.038  0.412
2014 Khatua M, Pan S, Chattaraj PK. Movement of Ng2 molecules confined in a C60 cage: An ab initio molecular dynamics study Chemical Physics Letters. 351-356. DOI: 10.1016/J.Cplett.2014.06.052  0.387
2014 Mondal S, Chattaraj PK. Stability and structural dynamics of clusters Chemical Physics Letters. 593: 128-131. DOI: 10.1016/J.Cplett.2013.12.080  0.413
2014 Annaraj B, Pan S, Neelakantan M, Chattaraj PK. 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: 19-26. DOI: 10.1016/J.Comptc.2013.11.018  0.398
2014 Chakraborty D, Chattaraj PK. Quantum equivalence of a driven triple-well Van der Pol oscillator: A QTM study Chemical Physics. 438: 7-15. DOI: 10.1016/J.Chemphys.2014.04.005  0.342
2014 Khatua M, Sarkar U, Chattaraj PK. Reactivity dynamics of a confined molecule in presence of an external magnetic field International Journal of Quantum Chemistry. 115: 144-157. DOI: 10.1002/Qua.24801  0.421
2014 Das R, Vigneresse J, Chattaraj PK. Chemical reactivity through structure-stability landscape International Journal of Quantum Chemistry. 114: 1421-1429. DOI: 10.1002/Qua.24706  0.434
2014 Das R, Chattaraj PK. Guest-host interaction in an aza crown analog International Journal of Quantum Chemistry. 114: 708-719. DOI: 10.1002/Qua.24648  0.48
2014 Moreno D, Pan S, Zeonjuk LL, Islas R, Osorio E, Martinez-Guajardo G, Chattaraj PK, Heine T, Merino G. ChemInform Abstract: B182-: A Quasi-Planar Bowl Member of the Wankel Motor Family. Cheminform. 45: no-no. DOI: 10.1002/CHIN.201438001  0.183
2013 Das R, Vigneresse JL, Chattaraj PK. Redox and Lewis acid-base activities through an electronegativity-hardness landscape diagram. Journal of Molecular Modeling. 19: 4857-64. PMID 24043544 DOI: 10.1007/S00894-013-1986-6  0.425
2013 Gázquez JL, Vela A, Chattaraj PK. Local hardness equalization and the principle of maximum hardness. The Journal of Chemical Physics. 138: 214103. PMID 23758354 DOI: 10.1063/1.4807887  0.672
2013 Pan S, Jalife S, Kumar RM, Subramanian V, Merino G, Chattaraj PK. Structure and stability of (NG)nCN3Be3(+) clusters and comparison with (NG)BeY(0/+). Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 2511-7. PMID 23733547 DOI: 10.1002/Cphc.201300357  0.457
2013 Khatua M, Chattaraj PK. Molecular reactivity dynamics in a confined environment. Physical Chemistry Chemical Physics : Pccp. 15: 5588-614. PMID 23471169 DOI: 10.1039/C3Cp43511C  0.436
2013 Pan S, Solà M, Chattaraj PK. On the validity of the maximum hardness principle and the minimum electrophilicity principle during chemical reactions. The Journal of Physical Chemistry. A. 117: 1843-52. PMID 23373511 DOI: 10.1021/Jp312750N  0.44
2013 Pan S, Contreras M, Romero J, Reyes A, Chattaraj PK, Merino G. C5Li7(+) and O2Li5(+) as noble-gas-trapping agents. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 2322-9. PMID 23296901 DOI: 10.1002/Chem.201203245  0.428
2013 Das R, Chakraborty A, Pan S, Chattaraj P. Aromaticity in Polyacenes and Their Structural Analogues Current Organic Chemistry. 17: 2831-2844. DOI: 10.2174/13852728113179990129  0.45
2013 Mitra T, Das J, Maji M, Das R, Das UK, Chattaraj PK, Basak A. A one-pot Garratt-Braverman cyclization and Scholl oxidation route to acene-helicene hybrids Rsc Advances. 3: 19844-19848. DOI: 10.1039/C3Ra42696C  0.568
2013 Mondal S, Srinivasu K, Ghosh SK, Chattaraj PK. Isomers of C12N12 as potential hydrogen storage materials and the effect of the electric field therein Rsc Advances. 3: 6991. DOI: 10.1039/C3Ra00013C  0.528
2013 Pan S, Mondal S, Chattaraj PK. Cucurbiturils as promising hydrogen storage materials: a case study of cucurbit[7]uril New Journal of Chemistry. 37: 2492. DOI: 10.1039/C3Nj00399J  0.423
2013 Mondal S, Giri S, Chattaraj PK. Possibility of Having HF-Doped Hydrogen Hydrates The Journal of Physical Chemistry C. 117: 11625-11634. DOI: 10.1021/Jp401342R  0.678
2013 Mondal S, Giri S, Chattaraj PK. Methane hydrates and their HF doped analogues Chemical Physics Letters. 578: 110-114. DOI: 10.1016/J.Cplett.2013.06.017  0.62
2013 Pan S, Jalife S, Romero J, Reyes A, Merino G, Chattaraj PK. Attractive Xe–Li interaction in Li-decorated clusters Computational and Theoretical Chemistry. 1021: 62-69. DOI: 10.1016/J.Comptc.2013.06.026  0.412
2013 Das R, Bandaru S, D’mello VC, Chattaraj PK. Effect of microsolvation on hydrogen trapping potential of metal ions Chemical Physics. 415: 256-268. DOI: 10.1016/J.Chemphys.2013.01.028  0.421
2013 Paul S, Goswami T, Misra A, Chattaraj PK. Concurrent loss of aromaticity and onset of superexchange in Mg3Na2 with an increasing Na–Mg3 distance Theoretical Chemistry Accounts. 132. DOI: 10.1007/S00214-013-1391-3  0.4
2013 Putz MV, Chattaraj PK. Electrophilicity kernel and its hierarchy through softness in conceptual density functional theory International Journal of Quantum Chemistry. 113: 2163-2171. DOI: 10.1002/Qua.24473  0.444
2013 Khatua M, Chakraborty D, Chattaraj PK. Density dynamics in some quantum systems International Journal of Quantum Chemistry. 113: 1747-1771. DOI: 10.1002/Qua.24402  0.414
2012 Kumar S, Mani G, Mondal S, Chattaraj PK. Pyrrole-based new diphosphines: Pd and Ni complexes bearing the PNP pincer ligand. Inorganic Chemistry. 51: 12527-39. PMID 23137009 DOI: 10.1021/Ic301967R  0.372
2012 Mondal S, Ghosh S, Chattaraj PK. A molecular dynamics study on sI hydrogen hydrate. Journal of Molecular Modeling. 19: 2785-90. PMID 23093389 DOI: 10.1007/S00894-012-1625-7  0.429
2012 Deb D, Duley S, Radenković S, Bultinck P, Chattaraj PK, Bhattacharjee M. Heterotrimetallic compounds containing Mo-M-Li [M = K, Rb and Cs] clusters: synthesis, structure, bonding, aromaticity and theoretical investigations of Li2M2 [M = K and Rb] and Cs4 rings. Physical Chemistry Chemical Physics : Pccp. 14: 15579-92. PMID 23076377 DOI: 10.1039/C2Cp42105D  0.397
2012 Chakraborty A, Bandaru S, Das R, Duley S, Giri S, Goswami K, Mondal S, Pan S, Sen S, Chattaraj PK. Some novel molecular frameworks involving representative elements. Physical Chemistry Chemical Physics : Pccp. 14: 14784-802. PMID 22777087 DOI: 10.1039/C2Cp41424D  0.793
2012 Pan S, Merino G, Chattaraj PK. The hydrogen trapping potential of some Li-doped star-like clusters and super-alkali systems. Physical Chemistry Chemical Physics : Pccp. 14: 10345-50. PMID 22735183 DOI: 10.1039/C2Cp40794A  0.405
2012 Roymahapatra G, Mandal SM, Porto WF, Samanta T, Giri S, Dinda J, Franco OL, Chattaraj PK. Pyrazine functionalized Ag(I) and Au(I)-NHC complexes are potential antibacterial agents. Current Medicinal Chemistry. 19: 4184-93. PMID 22680631 DOI: 10.2174/092986712802430090  0.591
2012 Chattaraj PK, Duley S, Domingo LR. Understanding local electrophilicity/nucleophilicity activation through a single reactivity difference index. Organic & Biomolecular Chemistry. 10: 2855-61. PMID 22388637 DOI: 10.1039/C2Ob06943A  0.377
2012 Das R, Chattaraj PK. A (T-P) phase diagram of hydrogen storage on (N4C3H)6Li6. The Journal of Physical Chemistry. A. 116: 3259-66. PMID 22376300 DOI: 10.1021/Jp212472U  0.425
2012 Vijayaraj R, Devi MLV, Subramanian V, Chattaraj PK. 3D-QSAR studies on the inhibitory activity of trimethoprim analogues against Escherichia coli dihydrofolate reductase. Chemical Biology & Drug Design. 79: 935-942. PMID 22304783 DOI: 10.1111/J.1747-0285.2012.01351.X  0.388
2012 Geerlings P, Ayers PW, Toro-Labbé A, Chattaraj PK, De Proft F. The Woodward-Hoffmann rules reinterpreted by conceptual density functional theory. Accounts of Chemical Research. 45: 683-95. PMID 22283422 DOI: 10.1021/Ar200192T  0.719
2012 Sarkar U, Khatua M, Chattaraj PK. A tug-of-war between electronic excitation and confinement in a dynamical context. Physical Chemistry Chemical Physics : Pccp. 14: 1716-27. PMID 22195296 DOI: 10.1039/C1Cp22862E  0.434
2012 Chattaraj PK, Giri S, Duley S. Comment on "Ruling out any electrophilicity equalization principle". The Journal of Physical Chemistry. A. 116: 790-1; discussion 79. PMID 22191801 DOI: 10.1021/Jp208541X  0.59
2012 Pan S, Giri S, Chattaraj PK. A computational study on the hydrogen adsorption capacity of various lithium-doped boron hydrides. Journal of Computational Chemistry. 33: 425-34. PMID 22121031 DOI: 10.1002/Jcc.21985  0.66
2012 Srinivasu K, Ghosh SK, Das R, Giri S, Chattaraj PK. Theoretical investigation of hydrogen adsorption in all-metal aromatic clusters Rsc Advances. 2: 2914. DOI: 10.1039/C2Ra00643J  0.657
2012 Roymahapatra G, Giri S, Danopoulos AA, Chattaraj PK, Mahapatra A, Bertolasi V, Dinda J. Pd(II)–N-heterocyclic carbene complexes of 2,6-bis{N-methyl-(imidazolium/benzimidazolium)}pyrazinechloride: Synthesis, structure, catalysis and theoretical studies Inorganica Chimica Acta. 383: 83-90. DOI: 10.1016/J.Ica.2011.10.053  0.605
2012 DULEY S, VIGNERESSE J, CHATTARAJ PK. Fitness landscapes in natural rocks system evolution: A conceptual DFT treatment# Journal of Chemical Sciences. 124: 29-34. DOI: 10.1007/S12039-011-0187-Z  0.426
2012 Chattaraj PK, Das R, Duley S, Vigneresse J. Structure-stability diagrams and stability-reactivity landscapes: a conceptual DFT study Theoretical Chemistry Accounts. 131. DOI: 10.1007/S00214-012-1089-Y  0.425
2012 Gupta K, Giri S, Chattaraj PK. Charge-based DFT descriptors for Diels-Alder reactions Journal of Physical Organic Chemistry. 26: 187-193. DOI: 10.1002/Poc.2987  0.658
2012 Srinivasu K, Ghosh SK, Das R, Giri S, Chattaraj PK. ChemInform Abstract: Theoretical Investigation of Hydrogen Adsorption in All-Metal Aromatic Clusters. Cheminform. 43: no-no. DOI: 10.1002/CHIN.201223007  0.593
2012 Chakraborty A, Duley S, Chattaraj PK. ChemInform Abstract: Hydrogen Storage: An Overview with Current Insights Based on a Conceptual DFT Approach Cheminform. 43: no-no. DOI: 10.1002/CHIN.201214271  0.287
2011 Giri S, Chakraborty A, Chattaraj PK. Stability and aromaticity of nH(2)@B(12)N(12) (n=1-12) clusters. Nano Reviews. 2. PMID 22110872 DOI: 10.3402/Nano.V2I0.5767  0.645
2011 Giri S, Bandaru S, Chakraborty A, Chattaraj PK. Role of aromaticity and charge of a system in its hydrogen trapping potential and vice versa. Physical Chemistry Chemical Physics : Pccp. 13: 20602-14. PMID 21901203 DOI: 10.1039/C1Cp21752F  0.668
2011 Chakraborty A, Giri S, Duley S, Anoop A, Bultinck P, Chattaraj PK. Aromaticity in all-metal annular systems: the counter-ion effect. Physical Chemistry Chemical Physics : Pccp. 13: 14865-78. PMID 21792426 DOI: 10.1039/C1Cp21430F  0.664
2011 Chattaraj PK, Giri S, Duley S. Update 2 of: electrophilicity index. Chemical Reviews. 111: PR43-75. PMID 21306180 DOI: 10.1021/Cr100149P  0.58
2011 Giri S, Chakraborty A, Chattaraj PK. Potential use of some metal clusters as hydrogen storage materials--a conceptual DFT approach. Journal of Molecular Modeling. 17: 777-84. PMID 20556447 DOI: 10.1007/S00894-010-0761-1  0.675
2011 Gupta AK, Chakraborty A, Giri S, Subramanian V, Chattaraj P. Toxicity of Halogen, Sulfur and Chlorinated Aromatic Compounds International Journal of Chemoinformatics and Chemical Engineering. 1: 61-74. DOI: 10.4018/ijcce.2011010105  0.604
2011 Duley S, Giri S, Sathyamurthy N, Islas R, Merino G, Chattaraj PK. Aromaticity and hydrogen storage capability of planar and rings Chemical Physics Letters. 506: 315-320. DOI: 10.1016/J.Cplett.2011.03.037  0.709
2011 Vigneresse J, Duley S, Chattaraj P. Describing the chemical character of a magma Chemical Geology. 287: 102-113. DOI: 10.1016/J.Chemgeo.2011.06.003  0.426
2011 Chakraborty A, Giri S, Chattaraj PK. Analyzing the efficiency of M n –(C2H4) (M = Sc, Ti, Fe, Ni; n = 1, 2) complexes as effective hydrogen storage materials Structural Chemistry. 22: 823-837. DOI: 10.1007/S11224-011-9754-7  0.67
2011 Bandaru S, Chakraborty A, Giri S, Chattaraj PK. Toward analyzing some neutral and cationic boron-lithium clusters (BxLiy x = 2-6; y = 1, 2) as effective hydrogen storage materials: A conceptual density functional study International Journal of Quantum Chemistry. 112: 695-702. DOI: 10.1002/Qua.23055  0.68
2011 Chakraborty A, Das R, Giri S, Chattaraj PK. Net reactivity index (Δω) Journal of Physical Organic Chemistry. 24: 854-864. DOI: 10.1002/Poc.1855  0.64
2010 Chattaraj PK, Bandaru S, Mondal S. Hydrogen storage in clathrate hydrates. The Journal of Physical Chemistry. A. 115: 187-93. PMID 21155603 DOI: 10.1021/Jp109515A  0.461
2010 Deb D, Giri S, Chattaraj PK, Bhattacharjee M. Synthesis and structure of a 3D porous network containing aromatic 1D chains of Li(6) rings: experimental and computational studies. The Journal of Physical Chemistry. A. 114: 10871-7. PMID 20857995 DOI: 10.1021/Jp106028Y  0.606
2010 Giri S, Roy DR, Duley S, Chakraborty A, Parthasarathi R, Elango M, Vijayaraj R, Subramanian V, Islas R, Merino G, Chattaraj PK. Bonding, aromaticity, and structure of trigonal dianion metal clusters. Journal of Computational Chemistry. 31: 1815-21. PMID 19921693 DOI: 10.1002/Jcc.21452  0.773
2010 Sarkar U, Giri S, Chattaraj PK. Dirichlet boundary conditions and effect of confinement on chemical reactivity. The Journal of Physical Chemistry. A. 113: 10759-66. PMID 19746922 DOI: 10.1021/Jp902374D  0.645
2010 Pandith AH, Giri S, Chattaraj PK. A Comparative Study of Two Quantum Chemical Descriptors in Predicting Toxicity of Aliphatic Compounds towards Tetrahymena pyriformis Organic Chemistry International. 2010: 1-17. DOI: 10.1155/2010/545087  0.654
2010 Duley S, Chakraborty A, Giri S, Chattaraj PK. 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: 231-246. DOI: 10.1080/17415993.2010.492475  0.68
2010 Chakraborty A, Giri S, Chattaraj PK. Trapping of noble gases (He–Kr) by the aromatic H3+ and Li3+ species: a conceptual DFT approach New Journal of Chemistry. 34: 1936. DOI: 10.1039/C0Nj00040J  0.657
2010 Das Adhikary S, Samanta T, Roymahapatra G, Loiseau F, Jouvenot D, Giri S, Chattaraj PK, Dinda J. 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: 1974. DOI: 10.1039/B9Nj00698B  0.603
2010 Chattaraj PK, Giri S, Duley S. Electrophilicity Equalization Principle The Journal of Physical Chemistry Letters. 1: 1064-1067. DOI: 10.1021/Jz1001117  0.648
2010 Chattaraj PK, Duley S. Electron Affinity, Electronegativity, and Electrophilicity of Atoms and Ions† Journal of Chemical & Engineering Data. 55: 1882-1886. DOI: 10.1021/Je900892P  0.443
2010 Chattaraj PK, Thakkar AJ. Conceptual aspects of electron densities and density functionals Journal of Molecular Structure: Theochem. 943: 1. DOI: 10.1016/J.Theochem.2010.01.025  0.402
2010 Giri S, Wang DZ, Chattaraj PK. Catalyst electronic polarizability and enantiomeric excess in asymmetric hydrogenation Tetrahedron. 66: 4560-4563. DOI: 10.1016/J.Tet.2010.04.055  0.617
2010 Jaccob M, Sheeba Jem I, Giri S, Venuvanalingam P, Chattaraj PK. Application of activation hardness in perturbed pericyclic reactions: a case study involving electrocyclic ring opening reactions of heterocyclobutenes Journal of Physical Organic Chemistry. 24: 460-465. DOI: 10.1002/Poc.1785  0.672
2009 Chattaraj PK, Chakraborty A, Giri S. Net electrophilicity. The Journal of Physical Chemistry. A. 113: 10068-74. PMID 19702288 DOI: 10.1021/jp904674x  0.613
2009 Roy DR, Giri S, Chattaraj PK. Arsenic toxicity: an atom counting and electrophilicity-based protocol. Molecular Diversity. 13: 551-6. PMID 19326252 DOI: 10.1007/S11030-009-9133-0  0.754
2009 Chattaraj PK, Giri S. Electrophilicity index within a conceptual DFT framework Annual Reports On the Progress of Chemistry - Section C. 105: 13-39. DOI: 10.1039/b802832j  0.623
2009 Chakraborty A, Giri S, Chattaraj P. Structure, bonding, reactivity and aromaticity of some selected Zn-clusters Journal of Molecular Structure: Theochem. 913: 70-79. DOI: 10.1016/J.Theochem.2009.07.019  0.655
2009 Duley S, Giri S, Chakraborty A, Chattaraj PK. Bonding, aromaticity and reactivity patterns in some all-metal and non-metal clusters Journal of Chemical Sciences. 121: 849-858. DOI: 10.1007/S12039-009-0100-1  0.778
2009 Chattaraj PK, Giri S. Multi-decker sandwich complexes using Be32−and Mg32−dianions International Journal of Quantum Chemistry. 109: 2373-2382. DOI: 10.1002/Qua.22124  0.663
2008 De Proft F, Chattaraj PK, Ayers PW, Torrent-Sucarrat M, Elango M, Subramanian V, Giri S, Geerlings P. Initial Hardness Response and Hardness Profiles in the Study of Woodward-Hoffmann Rules for Electrocyclizations. Journal of Chemical Theory and Computation. 4: 595-602. PMID 26620934 DOI: 10.1021/Ct700289P  0.722
2008 Khatua S, Roy DR, Bultinck P, Bhattacharjee M, Chattaraj PK. Aromaticity in cyclic alkali clusters. Physical Chemistry Chemical Physics : Pccp. 10: 2461-74. PMID 18446246 DOI: 10.1039/B718176K  0.681
2008 Roy DR, Chattaraj PK. Reactivity, selectivity, and aromaticity of Be3(2-) and its complexes. The Journal of Physical Chemistry. A. 112: 1612-21. PMID 18229905 DOI: 10.1021/Jp710820C  0.709
2008 Khatua S, Roy DR, Bhattacharjee M, Chattaraj PK. 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: 395-408. DOI: 10.3233/Jcm-2007-75-606  0.677
2008 Gupta K, Giri S, Chattaraj PK. Acidity of meta- and para-substituted aromatic acids: a conceptual DFT study New Journal of Chemistry. 32: 1945. DOI: 10.1039/B803655A  0.653
2008 Chattaraj PK, Giri S. Variation in aromaticity and bonding patterns in a reaction cycle involving Be32 - and Mg32 - dianions Journal of Molecular Structure: Theochem. 865: 53-56. DOI: 10.1016/J.Theochem.2008.06.030  0.658
2008 Roy D, Bultinck P, Subramanian V, Chattaraj P. Bonding, reactivity and aromaticity in the light of the multicenter indices Journal of Molecular Structure: Theochem. 854: 35-39. DOI: 10.1016/J.Theochem.2007.12.042  0.702
2008 Chattaraj PK, Roy DR, Duley S. Bonding and aromaticity in an all-metal sandwich-like compound, Be82- Chemical Physics Letters. 460: 382-385. DOI: 10.1016/J.Cplett.2008.06.005  0.692
2008 Chattaraj PK, Sengupta S, Giri S. Quantum-classical correspondence of a field induced KAM-type transition: A QTM approach Journal of Chemical Sciences. 120: 33-37. DOI: 10.1007/S12039-008-0005-4  0.597
2008 Giri S, Roy D, Van Damme S, Bultinck P, Subramanian V, Chattaraj P. An Atom Counting QSPR Protocol Qsar & Combinatorial Science. 27: 398-398. DOI: 10.1002/Qsar.200890010  0.756
2008 Roy DR, Chattaraj PK. ChemInform Abstract: Reactivity, Selectivity, and Aromaticity of Be32-and Its Complexes Cheminform. 39. DOI: 10.1002/CHIN.200819001  0.615
2007 Chattaraj PK, Giri S. Stability, reactivity, and aromaticity of compounds of a multivalent superatom. The Journal of Physical Chemistry. A. 111: 11116-21. PMID 17915847 DOI: 10.1021/Jp0760758  0.639
2007 Padmanabhan J, Parthasarathi R, Elango M, Subramanian V, Krishnamoorthy BS, Gutierrez-Oliva S, Toro-Labbé A, Roy DR, Chattaraj PK. Multiphilic descriptor for chemical reactivity and selectivity. The Journal of Physical Chemistry. A. 111: 9130-8. PMID 17715901 DOI: 10.1021/Jp0718909  0.751
2007 Chattaraj PK, Ayers PW, Melin J. Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions. Physical Chemistry Chemical Physics : Pccp. 9: 3853-6. PMID 17637976 DOI: 10.1039/B705742C  0.574
2007 Chattaraj PK, Roy DR. Aromaticity in polyacene analogues of inorganic ring compounds. The Journal of Physical Chemistry. A. 111: 4684-96. PMID 17480062 DOI: 10.1021/Jp071030S  0.686
2007 Roy DR, Pal N, Mitra A, Bultinck P, Parthasarathi R, Subramanian V, Chattaraj PK. An atom counting strategy towards analyzing the biological activity of sex hormones. European Journal of Medicinal Chemistry. 42: 1365-9. PMID 17416442 DOI: 10.1016/J.Ejmech.2007.01.028  0.668
2007 Padmanabhan J, Parthasarathi R, Subramanian V, Chattaraj PK. Electrophilicity-based charge transfer descriptor. The Journal of Physical Chemistry. A. 111: 1358-61. PMID 17256919 DOI: 10.1021/Jp0649549  0.354
2007 Khatua S, Roy DR, Chattaraj PK, Bhattacharjee M. Synthesis and structure of 1-D Na6 cluster chain with short Na-Na distance: organic like aromaticity in inorganic metal cluster. Chemical Communications (Cambridge, England). 135-7. PMID 17180224 DOI: 10.1039/B611693K  0.667
2007 Chattaraj PK, Roy DR. A possible union of chemical bonding, reactivity, and kinetics. The Journal of Physical Chemistry. A. 110: 11401-3. PMID 17020249 DOI: 10.1021/Jp0649293  0.678
2007 Padmanabhan J, Parthasarathi R, Subramanian V, Chattaraj PK. Theoretical study on the complete series of chloroanilines. The Journal of Physical Chemistry. A. 110: 9900-7. PMID 16898692 DOI: 10.1021/Jp061436P  0.509
2007 Chattaraj PK, Roy DR, Elango M, Subramanian V. Stability and reactivity of all-metal aromatic and antiaromatic systems in light of the principles of maximum hardness and minimum polarizability. The Journal of Physical Chemistry. A. 109: 9590-7. PMID 16866412 DOI: 10.1021/Jp0540196  0.684
2007 Chattaraj PK, Roy DR. Local descriptors around a transition state: a link between chemical bonding and reactivity. The Journal of Physical Chemistry. A. 109: 3771-2. PMID 16833691 DOI: 10.1021/Jp051118A  0.686
2007 Padmanabhan J, Parthasarathi R, Subramanian V, Chattaraj PK. Chemical reactivity indices for the complete series of chlorinated benzenes: solvent effect. The Journal of Physical Chemistry. A. 110: 2739-45. PMID 16494385 DOI: 10.1021/Jp056630A  0.483
2007 Roy DR, Parthasarathi R, Padmanabhan J, Sarkar U, Subramanian V, Chattaraj PK. Careful scrutiny of the philicity concept. The Journal of Physical Chemistry. A. 110: 1084-93. PMID 16420012 DOI: 10.1021/Jp053641V  0.654
2007 Chattaraj PK, Roy DR, Giri S. Electronic structure principles in static and dynamic situations Computing Letters. 3: 223-230. DOI: 10.1163/157404007782913336  0.76
2007 Chattaraj PK, Giri S. Stability, reactivity, and aromaticity of compounds of a multivalent superatom Journal of Physical Chemistry A. 111: 11116-11121. DOI: 10.1021/jp0760758  0.618
2007 Chattaraj PK, Sarkar U, Roy DR. Electronic Structure Principles and Aromaticity Journal of Chemical Education. 84: 354. DOI: 10.1021/Ed084P354  0.691
2007 Chattaraj PK, Roy DR. Update 1 of: Electrophilicity Index Chemical Reviews. 107: PR46-PR74. DOI: 10.1021/Cr078014B  0.626
2007 Elango M, Parthasarathi R, Subramanian V, Chattaraj P. Chemical reactivity patterns of [n]paracyclophanes Journal of Molecular Structure: Theochem. 820: 1-6. DOI: 10.1016/J.Theochem.2007.05.041  0.46
2007 Chattaraj P, Arun Murthy T, Giri S, Roy D. A connection between softness and magnetizability Journal of Molecular Structure: Theochem. 813: 63-65. DOI: 10.1016/J.Theochem.2007.02.035  0.764
2007 Gupta K, Roy D, Subramanian V, Chattaraj P. Are strong Brønsted acids necessarily strong Lewis acids? Journal of Molecular Structure: Theochem. 812: 13-24. DOI: 10.1016/J.Theochem.2007.02.013  0.676
2007 Padmanabhan J, Parthasarathi R, Subramanian V, Chattaraj P. Philicity based site activation model towards understanding the Markovnikov regioselectivity rule Journal of Molecular Structure: Theochem. 804: 17-20. DOI: 10.1016/J.Theochem.2006.09.022  0.348
2007 Chattaraj PK, Roy DR, Giri S, Mukherjee S, Subramanian V, Parthasarathi R, Bultinck P, Van Damme S. An atom counting and electrophilicity based QSTR approach Journal of Chemical Sciences. 119: 475-488. DOI: 10.1007/S12039-007-0061-1  0.765
2007 Chattaraj PK, Roy DR, Geerlings P, Torrent-Sucarrat M. Local hardness: a critical account Theoretical Chemistry Accounts. 118: 923-930. DOI: 10.1007/S00214-007-0373-8  0.668
2007 Padmanabhan J, Parthasarathi R, Subramanian V, Chattaraj P. Using QSPR Models to Predict the Enthalpy of Vaporization of 209 Polychlorinated Biphenyl Congeners Qsar & Combinatorial Science. 26: 227-237. DOI: 10.1002/Qsar.200630027  0.442
2006 Chattaraj PK, Sarkar U, Roy DR. Electrophilicity index. Chemical Reviews. 106: 2065-91. PMID 16771443 DOI: 10.1021/cr040109f  0.595
2006 Roy DR, Sarkar U, Chattaraj PK, Mitra A, Padmanabhan J, Parthasarathi R, Subramanian V, Van Damme S, Bultinck P. Analyzing toxicity through electrophilicity. Molecular Diversity. 10: 119-31. PMID 16763875 DOI: 10.1007/S11030-005-9009-X  0.68
2006 Parthasarathi R, Padmanabhan J, Elango M, Chitra K, Subramanian V, Chattaraj PK. pKa prediction using group philicity. The Journal of Physical Chemistry. A. 110: 6540-4. PMID 16706412 DOI: 10.1021/Jp055849M  0.381
2006 Padmanabhan J, Parthasarathi R, Subramanian V, Chattaraj PK. Group philicity and electrophilicity as possible descriptors for modeling ecotoxicity applied to chlorophenols. Chemical Research in Toxicology. 19: 356-64. PMID 16544939 DOI: 10.1021/Tx050322M  0.385
2006 Padmanabhan J, Parthasarathi R, Subramanian V, Chattaraj PK. Molecular structure, reactivity, and toxicity of the complete series of chlorinated benzenes. The Journal of Physical Chemistry. A. 109: 11043-9. PMID 16331949 DOI: 10.1021/Jp0538621  0.494
2006 Padmanabhan J, Parthasarathi R, Subramanian V, Chattaraj PK. QSPR models for polychlorinated biphenyls: n-Octanol/water partition coefficient. Bioorganic & Medicinal Chemistry. 14: 1021-8. PMID 16214354 DOI: 10.1016/J.Bmc.2005.09.017  0.44
2006 Padmanabhan J, Parthasarathi R, Subramanian V, Chattaraj P. Chemical information insights into the series of chloroanisoles – A theoretical approach Journal of Molecular Structure: Theochem. 774: 49-57. DOI: 10.1016/J.Theochem.2006.06.027  0.468
2006 Krishnamoorthy BS, Lalitha R, Panchanatheswaran K, Chattaraj PK. Intermolecular ligand exchange in alkyltin trihalides: Semiempirical and density functional theory calculations Journal of Molecular Structure: Theochem. 761: 89-95. DOI: 10.1016/J.Theochem.2005.12.011  0.457
2006 Chattaraj P, Roy D, Elango M, Subramanian V. Chemical reactivity descriptor based aromaticity indices applied to and systems Journal of Molecular Structure: Theochem. 759: 109-110. DOI: 10.1016/J.Theochem.2005.10.041  0.662
2006 Sarkar U, Padmanabhan J, Parthasarathi R, Subramanian V, Chattaraj P. Toxicity analysis of polychlorinated dibenzofurans through global and local electrophilicities Journal of Molecular Structure: Theochem. 758: 119-125. DOI: 10.1016/J.Theochem.2005.10.021  0.431
2006 Roy D, Parthasarathi R, Subramanian V, Chattaraj P. An Electrophilicity Based Analysis of Toxicity of Aromatic Compounds TowardsTetrahymena Pyriformis Qsar & Combinatorial Science. 25: 114-122. DOI: 10.1002/Qsar.200530146  0.682
2005 Chattaraj PK, González-Rivas N, Matus MH, Galván M. Substituent effects. The Journal of Physical Chemistry. A. 109: 5602-7. PMID 16833892 DOI: 10.1021/jp045319a  0.313
2005 Chattaraj PK, Ayers PW. The maximum hardness principle implies the hard/soft acid/base rule. The Journal of Chemical Physics. 123: 086101. PMID 16164330 DOI: 10.1063/1.2011395  0.535
2005 Roy DR, Parthasarathi R, Maiti B, Subramanian V, Chattaraj PK. Electrophilicity as a possible descriptor for toxicity prediction. Bioorganic & Medicinal Chemistry. 13: 3405-12. PMID 15848752 DOI: 10.1016/J.Bmc.2005.03.011  0.679
2005 Parthasarathi R, Subramanian V, Roy DR, Chattaraj PK. Electrophilicity index as a possible descriptor of biological activity. Bioorganic & Medicinal Chemistry. 12: 5533-43. PMID 15465330 DOI: 10.1016/J.Bmc.2004.08.013  0.655
2005 Gómez B, Martínez-Magadán J, Sarkar U, Chattaraj PK. Cracking of n-heptane in HZSM-5 zeolite Journal of Molecular Structure: Theochem. 755: 99-103. DOI: 10.1016/J.Theochem.2005.08.004  0.412
2005 Padmanabhan J, Parthasarathi R, Subramanian V, Chattaraj P. Chemical reactivity analysis on 33′44′55′-hexa chlorobiphenyl—A DFT approach Journal of Molecular Structure: Theochem. 730: 221-226. DOI: 10.1016/J.Theochem.2005.06.025  0.476
2005 Elango M, Parthasarathi R, Subramanian V, Sarkar U, Chattaraj P. Formaldehyde decomposition through profiles of global reactivity indices Journal of Molecular Structure: Theochem. 723: 43-52. DOI: 10.1016/J.Theochem.2004.11.057  0.463
2005 Parthasarathi R, Elango M, Subramanian V, Chattaraj PK. Variation of electrophilicity during molecular vibrations and internal rotations Theoretical Chemistry Accounts. 113: 257-266. DOI: 10.1007/S00214-005-0634-3  0.427
2005 Garza J, Vargas R, Cedillo A, Galván M, Chattaraj PK. 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: 257-265. DOI: 10.1007/S00214-005-0002-3  0.696
2005 Sarkar U, Roy DR, Chattaraj PK, Parthasarathi R, Padmanabhan J, Subramanian V. A conceptual DFT approach towards analysing toxicity Journal of Chemical Sciences. 117: 599-612. DOI: 10.1007/Bf02708367  0.701
2005 Cuán A, Galván M, Chattaraj PK. A philicity based analysis of adsorption of small molecules in zeolites Journal of Chemical Sciences. 117: 541-548. DOI: 10.1007/Bf02708360  0.465
2005 Chattaraj PK. Chemical Reactivity Journal of Chemical Sciences. 117: 367-367. DOI: 10.1007/Bf02708339  0.372
2005 Elango M, Parthasarathi R, Narayanan GK, Sabeelullah AM, Sarkar U, Venkatasubramaniyan NS, Subramanian V, Chattaraj PK. Relationship between electrophilicity index, Hammett constant and nucleus-independent chemical shift Journal of Chemical Sciences. 117: 61-65. DOI: 10.1007/Bf02704362  0.395
2005 Elango M, Parthasarathi R, Subramanian V, Chattaraj PK. Alkylation of enolates: An electrophilicity perspective International Journal of Quantum Chemistry. 106: 852-862. DOI: 10.1002/Qua.20844  0.392
2005 Chattaraj PK, Sarkar U, Parthasarathi R, Subramanian V. DFT study of some aliphatic amines using generalized philicity concept International Journal of Quantum Chemistry. 101: 690-702. DOI: 10.1002/Qua.20334  0.442
2004 Melin J, Aparicio F, Subramanian V, Galván M, Chattaraj PK. Is the Fukui Function a Right Descriptor of Hard−Hard Interactions? The Journal of Physical Chemistry A. 108: 2487-2491. DOI: 10.1021/Jp037674R  0.419
2004 Chattaraj PK, Maiti B. Regioselectivity in the Chemical Reactions between Molecules and Protons:  A Quantum Fluid Density Functional Study The Journal of Physical Chemistry A. 108: 658-664. DOI: 10.1021/JP035156A  0.324
2004 Parthasarathi R, Padmanabhan J, Elango M, Subramanian V, Chattaraj P. Intermolecular reactivity through the generalized philicity concept Chemical Physics Letters. 394: 225-230. DOI: 10.1016/J.Cplett.2004.07.002  0.417
2004 Padmanabhan J, Parthasarathi R, Sarkar U, Subramanian V, Chattaraj P. Effect of solvation on the condensed Fukui function and the generalized philicity index Chemical Physics Letters. 383: 122-128. DOI: 10.1016/J.Cplett.2003.11.013  0.408
2004 Chattaraj PK, Maiti B, Sengupta S. Quantum analogue of the Kolmogorov-Arnold-Moser transition in different quantum anharmonic oscillators International Journal of Quantum Chemistry. 100: 254-276. DOI: 10.1002/Qua.20161  0.349
2003 Chamorro E, Chattaraj PK, Fuentealba P. Variation of the Electrophilicity Index along the Reaction Path. The Journal of Physical Chemistry. A. 107: 7068-72. PMID 26313132 DOI: 10.1021/Jp035435Y  0.613
2003 Chattaraj PK, Maiti B. HSAB principle applied to the time evolution of chemical reactions. Journal of the American Chemical Society. 125: 2705-10. PMID 12603158 DOI: 10.1021/Ja0276063  0.446
2003 CHATTARAJ PK, GUTIÉRREZ-OLIVA S, JAQUE P, TORO-LABBÉ A. 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: 2841-2853. DOI: 10.1080/0026897032000112900  0.635
2003 Parthasarathi R, Padmanabhan J, Subramanian V, Maiti B, Chattaraj PK. Chemical Reactivity Profiles of Two Selected Polychlorinated Biphenyls The Journal of Physical Chemistry A. 107: 10346-10352. DOI: 10.1021/Jp035620B  0.427
2003 Chattaraj PK, Maiti B, Sarkar U. Philicity:  A Unified Treatment of Chemical Reactivity and Selectivity The Journal of Physical Chemistry A. 107: 4973-4975. DOI: 10.1021/Jp034707U  0.414
2003 Chattaraj PK, Sarkar U. Effect of Spherical Confinement on Chemical Reactivity The Journal of Physical Chemistry A. 107: 4877-4882. DOI: 10.1021/Jp034321J  0.415
2003 Chattaraj P, Sarkar U. Chemical reactivity of the spherically confined atoms Chemical Physics Letters. 372: 805-809. DOI: 10.1016/S0009-2614(03)00516-5  0.422
2003 Parthasarathi R, Subramanian V, Chattaraj P. Effect of electric field on the global and local reactivity indices Chemical Physics Letters. 382: 48-56. DOI: 10.1016/J.Cplett.2003.09.160  0.372
2003 Chattaraj PK, Maiti B, Sarkar U. Chemical reactivity of the compressed noble gas atoms and their reactivity dynamics during collisions with protons Journal of Chemical Sciences. 115: 195-218. DOI: 10.1007/Bf02704259  0.44
2003 Chattaraj PK, Sarkar U. Ground- and excited-states reactivity dynamics of hydrogen and helium atoms International Journal of Quantum Chemistry. 91: 633-650. DOI: 10.1002/Qua.10486  0.415
2002 Chattaraj P, Maiti B. 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: 338-359. DOI: 10.3390/I3040338  0.444
2002 Gómez B, Chattaraj PK, Chamorro E, Contreras R, Fuentealba P. 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 Journal of Physical Chemistry A. 106: 11227-11233. DOI: 10.1021/Jp020437O  0.592
2002 Chattaraj PK, Pérez P, Zevallos J, Toro-Labbé A. Theoretical study of the trans-N2H2→cis-N2H2 and F2S2→FSSF reactions in gas and solution phases. Journal of Molecular Structure: Theochem. 580: 171-182. DOI: 10.1016/S0166-1280(01)00611-X  0.624
2001 Chattaraj PK, Gómez B, Chamorro E, Santos J, Fuentealba P. Scrutiny of the HSAB principle in some representative acid-base reactions Journal of Physical Chemistry A. 105: 8815-8820. DOI: 10.1021/Jp011767W  0.609
2001 Chattaraj PK. Chemical Reactivity and Selectivity:  Local HSAB Principle versus Frontier Orbital Theory The Journal of Physical Chemistry A. 105: 511-513. DOI: 10.1021/Jp003786W  0.421
2001 Chattaraj PK, Pérez P, Zevallos J, Toro-Labbé A. Ab Initio SCF and DFT Studies on Solvent Effects on Intramolecular Rearrangement Reactions The Journal of Physical Chemistry A. 105: 4272-4283. DOI: 10.1021/Jp0021345  0.641
2001 Chattaraj PK, Maiti B. Electronic Structure Principles and Atomic Shell Structure Journal of Chemical Education. 78: 811. DOI: 10.1021/Ed078P811  0.429
2000 Fuentealba P, Simón-Manso Y, Chattaraj PK. Molecular Electronic Excitations and the Minimum Polarizability Principle The Journal of Physical Chemistry A. 104: 3185-3187. DOI: 10.1021/Jp992973V  0.609
2000 Chattaraj PK, Fuentealba P, Gómez B, Contreras R. 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: 348-351. DOI: 10.1021/Ja992337A  0.591
2000 Chattaraj PK, Sengupta S, Poddar A. Quantum fluid density functional theory of chemical reactivity in a two-state ensemble Journal of Molecular Structure-Theochem. 501: 339-352. DOI: 10.1016/S0166-1280(99)00444-3  0.432
2000 Cedillo A, Chattaraj PK, Parr RG. Atoms-in-molecules partitioning of a molecular density International Journal of Quantum Chemistry. 77: 403-407. DOI: 10.1002/(SICI)1097-461X(2000)77:1<403::AID-QUA40>3.0.CO;2-9  0.693
2000 Cedillo A, Chattaraj PK, Parr RG. Atoms-in-Molecules Partitioning of a Molecular Density International Journal of Quantum Chemistry. 77: 403-407. DOI: 10.1002/(Sici)1097-461X(2000)77:1<403::Aid-Qua40>3.0.Co;2-9  0.767
1999 Chattaraj PK, Fuentealba P, Jaque P, Toro-Labbé A. Validity of the Minimum Polarizability Principle in Molecular Vibrations and Internal Rotations:  An ab Initio SCF Study The Journal of Physical Chemistry A. 103: 9307-9312. DOI: 10.1021/Jp9918656  0.718
1999 Chattaraj PK, Poddar A. Molecular Reactivity in the Ground and Excited Electronic States through Density-Dependent Local and Global Reactivity Parameters The Journal of Physical Chemistry A. 103: 8691-8699. DOI: 10.1021/Jp991214+  0.464
1999 Chattaraj PK, Sengupta S. Chemical Hardness as a Possible Diagnostic of the Chaotic Dynamics of Rydberg Atoms in an External Field The Journal of Physical Chemistry A. 103: 6122-6126. DOI: 10.1021/Jp990242P  0.42
1999 Chattaraj PK, Poddar A. Chemical Reactivity and Excited-State Density Functional Theory The Journal of Physical Chemistry A. 103: 1274-1275. DOI: 10.1021/Jp983821N  0.407
1999 Chattaraj PK, Chamorro E, Fuentealba P. Chemical bonding and reactivity: a local thermodynamic viewpoint Chemical Physics Letters. 314: 114-121. DOI: 10.1016/S0009-2614(99)01114-8  0.579
1999 Chattaraj PK, Chamorro E, Fuentealba P. Chemical bonding and reactivity: A local thermodynamic viewpoint Chemical Physics Letters. 314: 114-121. DOI: 10.1016/S0009-2614(99)01114-8  0.651
1998 Chattaraj PK, Poddar A. A Density Functional Treatment of Chemical Reactivity and the Associated Electronic Structure Principles in the Excited Electronic States The Journal of Physical Chemistry A. 102: 9944-9948. DOI: 10.1021/Jp982734S  0.412
1998 Chattaraj PK, Sengupta S, Poddar A. Quantum fluid density functional theory of time-dependent processes International Journal of Quantum Chemistry. 69: 279-291. DOI: 10.1002/(Sici)1097-461X(1998)69:3<279::Aid-Qua7>3.0.Co;2-S  0.432
1997 Chattaraj PK, Sengupta S. Dynamics of Chemical Reactivity Indices for a Many-Electron System in Its Ground and Excited States The Journal of Physical Chemistry A. 101: 7893-7900. DOI: 10.1021/Jp971408U  0.446
1996 Chattaraj PK, Sengupta S. Popular Electronic Structure Principles in a Dynamical Context The Journal of Physical Chemistry. 100: 16126-16130. DOI: 10.1021/Jp961096F  0.444
1996 Sengupta S, Chattaraj P. The quantum theory of motion and signatures of chaos in the quantum behaviour of a classically chaotic system Physics Letters A. 215: 119-127. DOI: 10.1016/0375-9601(96)00240-X  0.342
1996 Chattaraj PK, Cedillo A, Parr RG. Chemical softness in model electronic systems: Dependence on temperature and chemical potential Chemical Physics. 204: 429-437. DOI: 10.1016/0301-0104(95)00276-6  0.722
1996 Chattaraj PK, Ghosh SK, Liu S, Parr RG. Exchange?correlation potential and excited-state density functional theory International Journal of Quantum Chemistry. 60: 535-543. DOI: 10.1002/(SICI)1097-461X(1996)60:1<535::AID-QUA52>3.0.CO;2-6  0.53
1996 Chattaraj PK, Ghosh SK, Liu S, Parr RG. Exchange-correlation potential and excited-state density functional theory International Journal of Quantum Chemistry. 60: 535-543. DOI: 10.1002/(Sici)1097-461X(1996)60:1<535::Aid-Qua52>3.0.Co;2-6  0.701
1995 Chattaraj PK, Cedillo A, Parr RG. Variational method for determining the Fukui function and chemical hardness of an electronic system The Journal of Chemical Physics. 103: 7645-7646. DOI: 10.1063/1.470284  0.67
1995 Chattaraj PK, Cedillo A, Parr RG. Variational method for determining the Fukui function and chemical hardness of an electronic system The Journal of Chemical Physics. 103: 7645-7646. DOI: 10.1063/1.470284  0.742
1995 Chattaraj PK, Cedillo A, Parr RG. Fukui function from a gradient expansion formula, and estimate of hardness and covalent radius for an atom The Journal of Chemical Physics. 103: 10621-10626. DOI: 10.1063/1.469847  0.667
1995 Chattaraj PK, Cedillo A, Parr RG. Fukui function from a gradient expansion formula, and estimate of hardness and covalent radius for an atom The Journal of Chemical Physics. 103: 10621-10626. DOI: 10.1063/1.469847  0.767
1995 Chattaraj PK, Cedillo A, Parr RG, Arnett EM. Appraisal of Chemical Bond Making, Bond Breaking, and Electron Transfer in Solution in the Light of the Principle of Maximum Hardness The Journal of Organic Chemistry. 60: 4707-4714. DOI: 10.1021/jo00120a010  0.683
1995 Chattaraj PK, Cedillo A, Parr RG, Arnett EM. Appraisal of chemical bond making, bond breaking, and electron transfer in solution in the light of the principle of maximum hardness The Journal of Organic Chemistry. 60: 4707-4714. DOI: 10.1021/Jo00120A010  0.753
1995 Nath S, Bhattacharya S, Chattaraj P. Density functional calculation of a characteristic atomic radius Journal of Molecular Structure: Theochem. 331: 267-279. DOI: 10.1016/0166-1280(94)03881-K  0.437
1995 Chattaraj PK, Liu GH, Parr RG. 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: 171-176. DOI: 10.1016/0009-2614(95)00280-H  0.606
1995 Chattaraj PK, Nath S. Propagation of a wavepacket on a model fractal lattice Pramana. 45: 545-560. DOI: 10.1007/Bf02848178  0.399
1995 Nath S, Chattaraj PK. Electronegativity and hardness profiles of a chemical process: Comparison between quantum fluid density functional theory and ab initio SCF method Pramana. 45: 65-73. DOI: 10.1007/Bf02848099  0.485
1994 Chattaraj PK, Schleyer PvR. An ab initio study resulting in a greater understanding of the HSAB principle Journal of the American Chemical Society. 116: 1067-1071. DOI: 10.1021/Ja00082A031  0.414
1994 Chattaraj PK, Nath S, Sannigrahi AB. Hardness, Chemical Potential, and Valency Profiles of Molecules under Internal Rotations The Journal of Physical Chemistry. 98: 9143-9145. DOI: 10.1021/J100088A009  0.392
1994 Nath S, Sannigrahi A, Chattaraj P. Effect of basis sets on ab initio SCF calculations of molecular hardness Journal of Molecular Structure: Theochem. 306: 87-90. DOI: 10.1016/0166-1280(94)80207-6  0.418
1994 Nath S, Sannigrahi A, Chattaraj P. Hardness and bond index profiles of hydrogen-bonded complexes with single-minimum and double-minimum potentials Journal of Molecular Structure: Theochem. 309: 65-77. DOI: 10.1016/0166-1280(94)80063-4  0.454
1994 Chattaraj PK, Nath S. Hardness dynamics in a chemical reaction Chemical Physics Letters. 217: 342-348. DOI: 10.1016/0009-2614(93)E1350-P  0.448
1994 Chattaraj PK, Nath S. A dynamical study of the principle of maximum hardness Proceedings of the Indian Academy of Sciences - Chemical Sciences. 106: 229-249. DOI: 10.1007/BF02840746  0.315
1994 Chattaraj PK, Nath S. Electronegativity dynamics in a chemical reaction International Journal of Quantum Chemistry. 49: 705-725. DOI: 10.1002/Qua.560490513  0.445
1993 Chattaraj P, Sengupta S. Quantum fluid dynamics of a classically chaotic oscillator Physics Letters A. 181: 225-231. DOI: 10.1016/0375-9601(93)90643-E  0.369
1993 Nath S, Nandi P, Sannigrahi A, Chattaraj P. Effect of basis sets and population analysis schemes on the calculation of group electronegativity Journal of Molecular Structure: Theochem. 279: 207-211. DOI: 10.1016/0166-1280(93)90067-L  0.382
1993 Chattaraj P, Nath S, Sannigrahi A. Ab initio SCF study of maximum hardness and maximum molecular valency principles Chemical Physics Letters. 212: 223-230. DOI: 10.1016/0009-2614(93)89318-C  0.455
1992 Deb BM, Chattaraj PK. Thomas-Fermi-type method for the direct calculation of electronic densities and properties of atoms and ions Physical Review A. 45: 1412-1419. DOI: 10.1103/Physreva.45.1412  0.452
1992 Zhou Z, Chattaraj PK, Parr RG, Lee C. First-order gradient correction for the exchange-energy density functional for atoms Theoretica Chimica Acta. 84: 237-243. DOI: 10.1007/Bf01113210  0.584
1992 Chattaraj PK. Quantum fluid density functional theory of helium atom in an intense laser field International Journal of Quantum Chemistry. 41: 845-859. DOI: 10.1002/Qua.560410609  0.408
1991 Deb BM, Chattaraj PK, Mishra S. Time-dependent quantum-fluid density-functional study of high-energy proton-helium collisions Physical Review A. 43: 1248-1257. PMID 9905151 DOI: 10.1103/Physreva.43.1248  0.453
1991 Parr RG, Chattaraj PK. Principle of maximum hardness Journal of the American Chemical Society. 113: 1854-1855. DOI: 10.1021/ja00005a072  0.249
1991 Parr RG, Chattaraj PK. Principle of maximum hardness Journal of the American Chemical Society. 113: 1854-1855. DOI: 10.1021/Ja00005A072  0.544
1991 Harbola MK, Chattaraj PK, Parr RG. Aspects of the Softness and Hardness Concepts of Density-Functional Theory Israel Journal of Chemistry. 31: 395-402. DOI: 10.1002/Ijch.199100045  0.589
1990 Chattaraj PK. First-gradient corrections in Thomas-Fermi theory. Physical Review A. 41: 6505-6508. PMID 9903049 DOI: 10.1103/Physreva.41.6505  0.403
1990 Chattaraj PK, Sannigrahi AB. A simple group-theoretical derivation of the selection rules for rotational transitions Journal of Chemical Education. 67: 653. DOI: 10.1021/Ed067P653  0.34
1990 Chattaraj P. Scattering of a structureless particle from different model Euclidean and non-Euclidean lattices Chemical Physics Letters. 175: 613-615. DOI: 10.1016/0009-2614(90)85590-9  0.31
1989 Deb BM, Chattaraj PK. Density-functional and hydrodynamical approach to ion-atom collisions through a new generalized nonlinear Schrödinger equation Physical Review A. 39: 1696-1713. DOI: 10.1103/Physreva.39.1696  0.415
1989 Chattaraj P. A pseudo-scattering technique for bound state calculations within density functional theory Chemical Physics Letters. 154: 541-543. DOI: 10.1016/0009-2614(89)87148-9  0.355
1988 Singl H, Chattaraj P. Scattering from a model fractal lattice of dimension less than one Physics Letters A. 128: 355-359. DOI: 10.1016/0375-9601(88)90190-9  0.323
1988 Deb BM, Chattaraj PK. Quantum fluid density functional theory of time-dependent phenomena: Ion-atom collisions Chemical Physics Letters. 148: 550-556. DOI: 10.1016/0009-2614(88)80329-4  0.416
1987 Chattaraj P, Rao Koneru S, Deb B. Stability analysis of finite difference schemes for quantum mechanical equations of motion Journal of Computational Physics. 72: 504-512. DOI: 10.1016/0021-9991(87)90098-2  0.332
1987 Deb BM, Chattaraj PK. How can density functional theory be excited from the ground state? Journal of Chemical Sciences. 99: 67-72. DOI: 10.1007/Bf02935776  0.443
1987 Singh H, Chattaraj PK. On scattering from fractal lattices Journal of Chemical Sciences. 99: 47-51. DOI: 10.1007/Bf02880904  0.364
1986 Chattaraj PK, Mukherjee A, Das MP, Deb BM. Improved Z-dependence of the ground-state energies of neutral atoms Journal of Chemical Sciences. 96: 231-239. DOI: 10.1007/Bf02974155  0.434
1986 Deb BM, Chattaraj PK. Comments on the correlation between the Weizsäcker correction and the binding energy of diatomic molecules Theoretica Chimica Acta. 69: 259-263. DOI: 10.1007/Bf00526424  0.391
1985 Chattaraj PK, Deb BM. Uncertainty corrections to the Thomas-Fermi theory Chemical Physics Letters. 121: 143-146. DOI: 10.1016/0009-2614(85)87172-4  0.416
1984 Haq S, Chattaraj P, Deb B. A new form for the kinetic energy-density functional for many-electron systems Chemical Physics Letters. 111: 79-81. DOI: 10.1016/0009-2614(84)80440-6  0.43
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