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 |
0.327 |
|
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 |
0.765 |
|
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 |
0.578 |
|
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 |
0.562 |
|
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 |
0.393 |
|
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 |
0.61 |
|
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 |
0.615 |
|
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 |
0.654 |
|
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 |
0.717 |
|
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 |
0.595 |
|
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 |
0.278 |
|
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 |
0.596 |
|
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 |
0.56 |
|
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 |
0.432 |
|
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 |
0.601 |
|
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 |
0.657 |
|
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 |
0.704 |
|
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 |
0.431 |
|
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 |
0.468 |
|
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 |
0.663 |
|
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 |
0.67 |
|
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 |
0.567 |
|
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 |
0.526 |
|
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 |
0.677 |
|
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 |
0.619 |
|
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 |
0.399 |
|
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 |
0.59 |
|
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 |
0.387 |
|
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 |
0.717 |
|
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 |
0.589 |
|
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 |
0.659 |
|
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 |
0.656 |
|
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 |
0.604 |
|
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 |
0.657 |
|
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 |
0.592 |
|
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 |
0.644 |
|
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 |
0.667 |
|
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 |
0.663 |
|
2011 |
Chattaraj PK, Giri S, Duley S. Update 2 of: electrophilicity index. Chemical Reviews. 111: PR43-75. PMID 21306180 DOI: 10.1021/Cr100149P |
0.578 |
|
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 |
0.674 |
|
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 |
0.603 |
|
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 |
0.708 |
|
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 |
0.669 |
|
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 |
0.679 |
|
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 |
0.639 |
|
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 |
0.605 |
|
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 |
0.772 |
|
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 |
0.644 |
|
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 |
0.653 |
|
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 |
0.679 |
|
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 |
0.656 |
|
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 |
0.602 |
|
2010 |
Chattaraj PK, Giri S, Duley S. Electrophilicity Equalization Principle The Journal of Physical Chemistry Letters. 1: 1064-1067. DOI: 10.1021/Jz1001117 |
0.647 |
|
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 |
0.616 |
|
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 |
0.671 |
|
2009 |
Chattaraj PK, Chakraborty A, Giri S. Net electrophilicity. The Journal of Physical Chemistry. A. 113: 10068-74. PMID 19702288 DOI: 10.1021/jp904674x |
0.612 |
|
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 |
0.753 |
|
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 |
0.621 |
|
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 |
0.654 |
|
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 |
0.775 |
|
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 |
0.662 |
|
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 |
0.719 |
|
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 |
0.68 |
|
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 |
0.708 |
|
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 |
0.676 |
|
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 |
0.652 |
|
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 |
0.657 |
|
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 |
0.701 |
|
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 |
0.691 |
|
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 |
0.596 |
|
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 |
0.755 |
|
2008 |
Roy DR, Chattaraj PK. ChemInform Abstract: Reactivity, Selectivity, and Aromaticity of Be32-and Its Complexes Cheminform. 39. DOI: 10.1002/CHIN.200819001 |
0.614 |
|
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 |
0.638 |
|
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 |
0.75 |
|
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 |
0.571 |
|
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 |
0.685 |
|
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 |
0.667 |
|
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 |
0.666 |
|
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 |
0.677 |
|
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 |
0.683 |
|
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 |
0.685 |
|
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 |
0.653 |
|
2007 |
Chattaraj PK, Roy DR, Giri S. Electronic structure principles in static and dynamic situations Computing Letters. 3: 223-230. DOI: 10.1163/157404007782913336 |
0.759 |
|
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 |
0.616 |
|
2007 |
Chattaraj PK, Sarkar U, Roy DR. Electronic Structure Principles and Aromaticity Journal of Chemical Education. 84: 354. DOI: 10.1021/Ed084P354 |
0.69 |
|
2007 |
Chattaraj PK, Roy DR. Update 1 of: Electrophilicity Index Chemical Reviews. 107: PR46-PR74. DOI: 10.1021/Cr078014B |
0.625 |
|
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 |
0.763 |
|
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 |
0.675 |
|
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 |
0.764 |
|
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 |
0.667 |
|
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 |
0.441 |
|
2006 |
Chattaraj PK, Sarkar U, Roy DR. Electrophilicity index. Chemical Reviews. 106: 2065-91. PMID 16771443 DOI: 10.1021/cr040109f |
0.594 |
|
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 |
0.679 |
|
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 |
0.38 |
|
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 |
0.439 |
|
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 |
0.661 |
|
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 |
0.681 |
|
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 |
0.531 |
|
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 |
0.678 |
|
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 |
0.654 |
|
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 |
0.694 |
|
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 |
0.7 |
|
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 |
0.418 |
|
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 |
0.323 |
|
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 |
0.407 |
|
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 |
0.612 |
|
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 |
0.634 |
|
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 |
0.623 |
|
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 |
0.608 |
|
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 |
0.42 |
|
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 |
0.64 |
|
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 |
0.59 |
|
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 |
0.691 |
|
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 |
0.766 |
|
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 |
0.717 |
|
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 |
0.406 |
|
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 |
0.578 |
|
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 |
0.721 |
|
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 |
0.524 |
|
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 |
0.698 |
|
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 |
0.668 |
|
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 |
0.741 |
|
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 |
0.666 |
|
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 |
0.766 |
|
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 |
0.682 |
|
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 |
0.752 |
|
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 |
0.588 |
|
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 |
0.354 |
|
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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