[{"id":8,"date":"2022-04-07T22:37:04","date_gmt":"2022-04-07T22:37:04","guid":{"rendered":"https:\/\/blogs.vcu.edu\/mframako\/?page_id=8"},"modified":"2022-04-08T00:13:46","modified_gmt":"2022-04-08T00:13:46","slug":"highlights","status":"publish","type":"page","link":"https:\/\/blogs.vcu.edu\/jena-group\/highlights\/","title":{"rendered":"Highlights"},"content":{"rendered":"\n<p class=\"wp-block-paragraph\"><a href=\"https:\/\/news.vcu.edu\/article\/Researchers_discover_a_new_class_of_magic_atomic_clusters_called\">Researchers Discover a New Class of Magic Atomic Clusters Called Superhalogens<\/a> \u2014 VCU News 2\/11\/2011<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><a href=\"https:\/\/news.vcu.edu\/article\/VCU_Physics_Professor_Named_Jefferson_Science_Fellow_2\">VCU Physics Professor Named Jefferson Science Fellow<\/a> \u2014 VCU News 7\/24\/2007<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><a href=\"https:\/\/www.sciencedaily.com\/releases\/2006\/07\/060725090948.htm\">Developing alternatives to fossil fuels<\/a> \u2014 VCU News 7\/24\/2006<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Researchers Discover a New Class of Magic Atomic Clusters Called Superhalogens \u2014 VCU News 2\/11\/2011 VCU Physics Professor Named Jefferson Science Fellow \u2014 VCU News 7\/24\/2007 Developing alternatives to fossil fuels \u2014 VCU News 7\/24\/2006<\/p>\n","protected":false},"author":1530,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-8","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/pages\/8","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/users\/1530"}],"replies":[{"embeddable":true,"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/comments?post=8"}],"version-history":[{"count":0,"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/pages\/8\/revisions"}],"wp:attachment":[{"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/media?parent=8"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}},{"id":7,"date":"2022-04-07T22:37:04","date_gmt":"2022-04-07T22:37:04","guid":{"rendered":"https:\/\/blogs.vcu.edu\/mframako\/?page_id=7"},"modified":"2022-04-15T15:06:27","modified_gmt":"2022-04-15T15:06:27","slug":"publications","status":"publish","type":"page","link":"https:\/\/blogs.vcu.edu\/jena-group\/publications\/","title":{"rendered":"Publications"},"content":{"rendered":"\n<h3 class=\"wp-block-heading\">2017<\/h3>\n\n\n\n<ul class=\"wp-block-list\"><li>Huang, C., Zhou, J., Wu, H., Deng, K., Jena, P., Kan, K.: \u201c<a href=\"https:\/\/journals.aps.org\/prb\/abstract\/10.1103\/PhysRevB.95.045113\">Quantum Anomalous Hall Effect in Ferromagnetic Transition Metal Halides<\/a>\u201d, Phys. Rev. B 95, 045113 (2017)<\/li><li>Cheng, Y., Feng, X., Cao, X., Wen, B., Wang, Q., Kawazoe, Y., and Jena, P.: \u201cBody-Centered Tetragonal C16\uff1aA Novel Topological Node-Line Semi-Metallic Carbon Composed of Tetrarings\u201d, Small 13, 1602894 (2017), DOI: 10.1002\/smll.201602894<\/li><li>Zhou, J. and Jena, P.: \u201cTwo-dimensional Topological Crystalline Quantum Spin Hall Effect in Transition Metal Intercalated Compounds\u201d, Phys. Rev. B. 95, 081102 (R) (2017)<\/li><li>Zhao, T., Wang, Q., and Jena, P.: \u201cRational Design of Superalkalis and Their Role in CO2 Activation\u201d, Nanoscale 9, 4891 (2017)<\/li><li>Hong F. and Jena, P.: \u201cB12(SCN)122-: An Ultra-Stable Weakly-Coordinating Dianion for Electrolyte Salts in Metal-Ion Batteries\u201d, J. Phys. Chem. C 121, 7697 (2017)<\/li><li>Li, X., Wang, Q., and Jena, P.: \u201c\u03c8-graphene: A new metallic allotrope of planar carbon with potential applications as anode materials for lithium-ion batteries\u201d, J. Phys. Chem. Letts. 8, 3234 (2017)<\/li><li>Zhong, M-M., Zhou, J., Fang, H., Jena, P.: \u201cRole of ligands on the stability of BnXn and CBn-1Xn (n = 5\u201310; X = H, F, CN) and their potential as building blocks of electrolytes in lithium ion batteries\u201d, Phys. Chem. Chem. Phys. 19, 17937 (2017)<\/li><li>Fang, H., Wang, S., Liu, J., Sun, Q., and Jena, P.: \u201cSuperhalogen-based Li-ion Superionic Conductors\u201d, J. Mat. Chem. A 5, 13373 (2017)<\/li><li>Zhou, J., Sun, Q., Jena, P.: \u201cValley-Polarized Quantum Anomalous Hall Effect in Ferrimagnetic Honeycomb Lattice\u201d, Phys. Rev. Letts. 119, 046403 (2017)<\/li><li>Fang, H. and Jena, P.: \u201cAtomic-level Design of Water-resistant Hybrid Perovskites for Solar Cells\u201d, J. Phys. Chem. Letts 8, 3726 (2017)<\/li><li>Zhong, M. M., Jian Zhou, J., and Jena, P.: \u201cRational Design of Stable Dianions by functionalizing polycyclic aromatic hydrocarbons\u201d, Chem. Phys. Chem. 18, 1937 (2017)<\/li><li>Reddy, G. N., Jana, M., Jena, P., and Giri, S.: \u201cOrgano\u2212Zintl-Based Superatoms: [Ge9(CHO)3] and [Ge9(CHO)]\u201d, Chem. Phys. Letters 686, 195 (2017)<\/li><li>Zhao, T., Zhu, J., Wang, Q., and Jena, P.: \u201cColossal Stability of Gas-phase Tri-anions: Super-pnictogens,\u201d Angew. Chem. Int. Ed. VIP 56, 13421 (2017)<\/li><li>Fang, H. and Jena, P.: \u201cCluster-ion based lithium superionic conductors\u201d, Proc. Nat. Acad. Sci. 14, 1047 (2017)<\/li><li>Driver, N. and Jena, P.: \u201cElectron Affinities of Modified Benzene\u201d, Int. J. Quantum. Chem. (in press)<\/li><li>Wang, D., Li, Z., Zhou, J., Fang, H., He, X., Jena, P., Zeng, J-B., Wei-Ning Wang, W-N.: \u201cSimultaneous Detection and Removal of Formaldehyde at Room Temperature: Janus Au@ZnO@ZIF-8 Nanoparticles\u201d Nano-Micro Letters (in press)<\/li><li>Gutsev, G. L., Boateng, D. A., Jena, P., and Tibbetts, K. M.: \u201cA Theoretical and Mass-Spectrometry Study of Dimethyl Methylphosphonate: New Isomers and Cation Decay Channels in an Intense Femtosecond Laser Field\u201d, J. Phys. Chem. A (in press)<\/li><li>Wang, F. Q., Guo, Y., Wang, Q., Kawazoe, Y., and Jena, P.: \u201cExceptional Thermoelectric Properties of Layered GeAs2\u201d, Chem. Mat. (in press)<\/li><li>Zhou, J. and Jena, P.: \u201cGiant Valley Splitting and Valley Polarized Plasmonics in Group-III Transition-Metal Dichalcogenide Monolayers\u201d, J. Phys. Chem. Letters (in press)<\/li><\/ul>\n\n\n\n<h3 class=\"wp-block-heading\">2016<\/h3>\n\n\n\n<ul class=\"wp-block-list\"><li>Zhao, H., Zhou, J., Fang, H., and Jena, P.: \u201cFrom Halogen to Superhalogen Behavior of Organic Molecules Created by Functionalizing Benzene\u201d, Chem. Phys. Chem. 17, 184 (2016)<\/li><li>Zhang, S., Zhou, J., Wang, Q., and Jena, P.: \u201cBeyond graphitic carbon nitride: Nitrogen-rich penta-CN2 sheet\u201d, J. Phys. Chem. C 120, 3993 (2016)<\/li><li>Chen, Y., Kan, M., Sun, Q., and Jena, P.: \u201cStructure and properties of Egyptian Blue monolayer family: XCuSi4O10 (X = Ca, Sr and Ba)\u201d, J. Phys. Chem. Letters 7, 399 (2016)<\/li><li>Zhao, H., Zhou, J., and Jena, P.: \u201cStability of B12(CN)122-: Implications for Lithium and Magnesium Ion Batteries\u201d, Angew. Chem. Int. Ed. (VIP) 55, 3704 (2016)<\/li><li>O\u2019Neal, K. R., Zhou, J., Cherian, J. G., Turnbull, M. M., Landee, C. P., Jena, P., Liu, Z., and Musfeldt, J. L.: \u201cPressure-induced structural transition in copper pyrazine dinitrate and implications for quantum magnetism\u201d, Phys. Rev. B93, 104409 (2016)<\/li><li>Fang, H. and Jena, P.: \u201cSuper-ion Inspired Colorful Hybrid Perovskite Solar Cells\u201d, J. Mat. Chem. A 4, 4728 (2016)<\/li><li>Liu, J., Sun, Q., Y. Kawazoe, K., and Jena, P.: \u201cExfoliating biocompatible ferromagnetic Cr-trichalcogenide monolayers\u201d, Chem. Chem. Phys. 18, 8777 (2016)<\/li><li>Giri, S., Reddy, G.N., and Jena, P.: \u201cOrgano-Zintl Clusters [P7R4]: A New Class of Superalkalis\u201d, J. Phys. Chem. Lett. 7, 800 (2016)<\/li><li>Fang, H. and Jena, P.: \u201cMolecular Origin of the properties of organic-inorganic hybrid perovskites: The Big Picture from Small Clusters\u201d, J. Phys. Chem. Lett. 7, 1596\u22121603 (2016)<\/li><li>Huang, C., Zhou, J., Wu, H., Deng, K., Jena, P., Kan, E.: \u201cQuantum Phase Transition in Germanene and Stanene Bilayer: From Normal Metal to Large-gap Topological Insulator\u201d, J. Phys. Chem. Letters 7, 1919 (2016)<\/li><li>Zhou, J., Wang, Q., Sun, Q., and Jena, P.: \u201cCoexistence of Topologically Insulating and Superconducting Phase in iodized Si (111) Films\u201d, Nano Research 9, 1578 (2016)<\/li><li>Mukherjee, P., Gupta, B. C., Jena, P.: \u201cMagnetic Properties of Bimetallic Clusters Composed of Gd and transition metals\u201d, J. Appl. Phys. 119, 074301 (2016)<\/li><li>Zhou, Sun, Q., Q. Wang, Q., Kawazoe, Y., and Jena, P.: \u201cIntrinsic quantum spin Hall and quantum anomalous Hall effect in h-Sb\/Bi epitaxial growth on ferromagnetic MnO2 thin film\u201d, Nanoscale 8, 11202 (2016)<\/li><li>Zhao, , Wang, Q., and Jena, P.: \u201cCluster Inspired Design of High Capacity Anode for Li-Ion Batteries\u201d, ACS Energy Letters 1, 202 (2016)<\/li><li>Wang, F. Q., Yu, J., Wang, Q., Kawazoe, Y., and Jena, P.: \u201cLattice thermal conductivity of penta-graphene\u201d, Carbon 105, 424 (2016)<\/li><li>Zhou, J., Zhang, S., Wang, Q., Sun, Q., Jena, P.: \u201cIntegrating superconducting phase and topological crystalline quantum spin Hall effect in hafnium intercalated gallium film\u201d, Appl. Phys. Lett. 108, 253102 (2016)<\/li><li>Zhao, T., Zhou, J., Wang, Q., and Jena, P.: \u201cLike Charges Attract?\u201d, J. Phys. Chem. Letters 7, 2689 (2016)<\/li><li>Zhu, G., Liu, J., Sun, Q., and Jena, P.: \u201cAssembling bi-coordinated Cr complex for ferromagnetic nanorings: Insight from first-principles calculations\u201d, Phys. Chem. Chem. Phys. 18, 17868 (2016)<\/li><li>Chen, Y., Sun, Q., and Jena, P.: \u201cSiTe Monolayers: Si-Based Analogues of Phosphorene\u201d, J. Mat. Chem. C 4, 6353 (2016)<\/li><li>Zhou, J., Huang, C., Kan, E., and Jena, P.: \u201cValley contrasting in epitaxial growth of In\/Tl homoatomic monolayer with large anomalous Nernst conductance\u201d, Phys. Rev. B. 94, 035151(2016)<\/li><li>Zhao, H., Zhou, J., and Jena, P.: \u201cSubstituent-stabilized Organic Dianions in the Gas Phase-and Their Potential for Electrolytes in Li-Ion Batteries, Chem. Phys. Chem. 17, 2992 (2016)<\/li><li>Zhao, T., Zhou, J., Wang, Q., Kawazoe, Y., and Jena, P.: \u201cFerromagnetic and half-metallic FeC2 monolayer containing C2 dimers\u201d, ACS Applied Materials and Interfaces 8, 26207 (2016)<\/li><li>Yao, Q., Fang, H., Deng, K., Kan, E., and Jena, P. \u201cSuperhalogens as Building Blocks of Two-Dimesional Organic-Inorganic Hybrid Perovskites for Optoelectronic Applications, Nanoscale 8, 17836 (2016)<\/li><li>Islamoglu, T., Behera, S., Kahveci, Z., Tessema, T-D., Jena, P., El-Kaderi: &#8220;Enhanced Carbon Dioxide Capture from Landfill Gas using Bifunctinalized Benzimidazole-Linked Polymers&#8221;, ACS Applied Materials &amp; Interfaces 8, 14648 (2016)<\/li><li>Yu, J., Sun, Q., and Jena, P.: \u201cAssembling \u03c0-conjugated molecules with negative Gaussian curvature for efficient metal-free organic thermoelectric material\u201d, J. Phys. Chem. C 120, 27829 (2016)<\/li><li>Teprovich Jr., J. A., Washington, A. L., Dixon, J., Ward, P. A., Christian, J. H., Brent Peters, B., Zhou, J., Giri, S., Compton, R. N., Sharp, D. A., Sokolov, A. O., Jena, P., Zidan, R.: \u201cInvestigation of hydrogen induced fluorescence in C60 and its potential use in luminescence down shifting applications\u201d. Nanoscale 8, 18760 (2016)<\/li><\/ul>\n\n\n\n<h3 class=\"wp-block-heading\">2015<\/h3>\n\n\n\n<ul class=\"wp-block-list\"><li>Zhou, , Zhang, S., Wang, Q., Sun, Q., Kawazoe, Y., and Jena, P.: \u201cSelf-assembly of Metal Atoms (Na, K, Ca) on Graphene\u201d, Nanoscale 7, 2352 (2015)<\/li><li>Jena, P., and Castleman, A. W.: \u201cMass spectrometry and its role advancing cluster science\u201d, Int. J. Mass Spectrometry, 377, 235 (2015) (invited Retrospective)<\/li><li>Zhang, S., Zhou, J., Wang, Q., Chen, X., Kawazoe, Y., and Jena, P.: \u201cPenta-graphene: A New Carbon Allotrope\u201d , Proc. Nat. Acad. Sci. 112, 2372 (2015)<\/li><li>Zhu, G., Su, Q., Kawazoe, Y., and Jena, P.: \u201cPorphyrin-based porous sheet: Optoelectronic properties and hydrogen storage\u201d, Int. J. Hydrogen Energy 40, 3689 (2015)<\/li><li>Jena, P.: \u201cSuperhalogens: A Bridge Between Complex Metal Hydrides and Li-ion Batteries\u201d, J. Phys. Chem. Letters 6, 1119 (2015) (invited Perspective)<\/li><li>Jena, P.: \u201cAtomic Clusters: Opportunities in the face of challenges\u201d, J. Phys. Chem. Letters 6, 1549 (2015) (invited Viewpoint)<\/li><li>Zhou, J. Wang, Q., Sun, Q., Kawazoe, Y., and Jena, P.: \u201cGiant Magnetocrystalline Anisotropy of 5d Transition Metal-based Phthalocyanine Sheet\u201d, Phys. Chem. Chem. Phys. 17, 17182 (2015)<\/li><li>Giri, S., Child, B., Zhou, J., and Jena, P.: \u201cUnusual Stability of Multiply Charged Organo-Metallic Complexes\u201d, RSC Advances 5, 44003 (2015)<\/li><li>Yan, Y., Remhof, A., Rentsch, D., Giri, S., Jena,, and Z\u00fcttel, A.: \u201cA Novel Strategy for Reversible Hydrogen Storage in Ca(BH4)2\u201d, Chem. Commun. 51, 11008 (2015)<\/li><li>Liu, Y., Zhou, J., and Jena, P.: \u201cElectronic Structure and Stability of Mono- and Bi-metallic Borohydrides and Their Underlying Hydrogen-Storage Properties \u2013 A Cluster Study\u201d, J. Phys. Chem. C 119, 11056 (2015)<\/li><li>Gutsev, G. L., Belay, K. G., Weatherford, C. W., Ramachandran, B. R., Gutsev, L. G., and Jena, P.: \u201cStructure and Properties of Polyfluorides Fn\u2013 Clusters (n = 3 \u2013 29)\u201d, J. Phys. Chem. A. 119, 6483 (2015)<\/li><li>Zhou, J., Wang, Q., Sun, Q., and Jena, P.: \u201cHigh-temperature superconductivity in heavily N-(B-) doped graphene\u201d, Phys. Rev. B 92, 064505 (2015)<\/li><li>Li, Y., Zhang, S., Yu, J., Wang, Q., Sun, Q., and Jena, P.: \u201cA new C=C embedded porphyrin sheet with superior oxygen reduction performance\u201d, Nano Research, 8(9), 2901-2912 (2015)<\/li><li>Kandalam, A. K., Kiran, B., and Jena, P.: \u201cSuperhalogens beget Superhalogens: A case study with (BO2)n oligomers\u201d, Phys. Chem. Chem. Phys. 17, 26589 (2015)<\/li><li>Guo, Y., Wang, Q., Kawazoe, Y., and Jena, P.: \u201cA New Silicon Phase with Direct Band Gap and Novel Optoelectronic Properties\u201d, Sci. Reports 5, 14342 (2015)<\/li><li>Liu, J., Guo, Y., Zhang, S., Wang, Q., Kawazoe, Y. and Jena, P.: \u201cNew Phosphorene Allotropes Containing Ridges with 2- and 4- Coordination\u201d, J. Phys. Chem. C 119, 24674 (2015)<\/li><li>Wu, F., Huang, C., Wu, H., Lee, C., Deng, K., Kan, E., and Jena, P.: \u201cHigh-temperature Ferromagnetism and Half-metallicity in Flat Two \u2013dimensional Transition-metal Dinitrides\u201d,Nano Letters. 15, 8277 (2015)<\/li><li>Tao, K., Guo, Q., Jena, P., Xue, D., and Stepanyuk, V.\u201d \u201cTuning Magnetic Properties of Antiferromagnetic Chains with Exchange Interactions: ab initio Studies\u201d, Phys. Chem. Chem. Phys. 17, 26302 (2015)<\/li><li>Mukherjee, P., Gupta, B., and Jena, P.: \u201cCatalytic activities of Pt nanotubes: A density functional study\u201d, E. Phys. J. B 88, 247 (2015)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2014<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Zu, G., Lu, K., Sun, Q., Kawazoe, Y., and Jena, P.: \u201cLithium-doped Triazine-based C<sub>3<\/sub>N<sub>4<\/sub>&nbsp;Sheet for Hydrogen Storage at Ambient Temperature\u201d, J. Comp. Mat. Science&nbsp;<strong>81<\/strong>, 275 (2014)<\/li><li>Zhu, G., Kan, M., Sun, Q., and Jena, P.: \u201cAnisotropic Mo<sub>2<\/sub>-phthalocyanine sheet: A new member of the organometallic family\u201d, J. Phys. Chem. A&nbsp;<strong>118<\/strong>, 304 (2014)<\/li><li>Kan, M., Wang, J. Y., Li, X. W., Zhang, S. H., Li, Y. W., Kawazoe, Y., Sun, Q., and Jena, P. : \u201cStructural stability and induced phase transition of MoS<sub>2&nbsp;<\/sub>monolayer\u201d, J. Phys. Chem. C&nbsp;<strong>118<\/strong>, 1515 (2014)<\/li><li>Wang, H., Zhang, , Jae Ko, Y., Grubisic, A., Li, X., Gantefoer, G., Schnoeckel,<sup>2<\/sup>&nbsp;H., Eichhorn, B. W., Lee, M. S., Jena, P., Kandalam, A., K.,&nbsp;Kiran, B., and Bowen, K. H.: \u201cAluminum Zintl Anion Moieties within Sodium Aluminum Clusters\u201d, J. Chem. Phys.&nbsp;<strong>140<\/strong>, 054301 (2014)<\/li><li>Tao, K., Sun, Q., Wang, Q., Stepanyuk, V., and Jena, P.: \u201cSelf-consistent Determination of Hubbard U for Explaining the Anomalous Magnetism of Gd<sub>13<\/sub>&nbsp;Cluster\u201d, Phys. Rev. B&nbsp;<strong>89<\/strong>, 085103 (2014)<\/li><li>Giri, S., Behera, S., and Jena, P.: \u201cSuperalkalis and Sueprhalogens as building blocks of Supersalts\u201d, J. Phys. Chem. A<strong>118<\/strong>, 638 (2014)<\/li><li>Child, B., Gronett, S., and Jena, P.: \u201cAromatic Superhalogens\u201d, Chemistry- A European Journal&nbsp;<strong>20<\/strong>, 4736 (2014)<\/li><li>Wang, H., Ko, Y-J., Zhang, X., Gantefoer, G., Schnoeckel, H., Eichhorn, B., Jena, P., Kiran, B., Kandalam, A., Bowen, K.: \u201cThe Viability of Aluminum Zintl Anion Moieties within Magnesium-Aluminum Clusters\u201d, J. Chem. Phys.&nbsp;<strong>140<\/strong>, 124309 (2014)<\/li><li>Behera, S., Samanta, D., King, N., and Jena, P.: \u201cPotential for ZrO clusters as replacement Pd catalyst\u201d, J. Chem. Phys. 141, 034301 (2014)<\/li><li>Giri, S., Moore, C. H., Mcleskey, J. T., and Jena, P.: \u201cOrigin of Red-shift in the Photo absorption Peak in MEH-PPV Polymer\u201d, J. Phys. Chem. C&nbsp;<strong>118<\/strong>, 13444 (2014)<\/li><li>Awnehss, A., Behera, S., El-Kaderi, H., and Jena, P.: \u201cNew insights into Carbon dioxide interactions with benzimidazole-linked polymers\u201d, Chem. Comm.&nbsp;<strong>50<\/strong>, 3571 (2014)<\/li><li>Mukherjee, P., Gupta, B., and Jena, P.: \u201cChain like structures of Gold supported by Silicon substrate\u201d, Physica Status Solidi B<strong>&nbsp;251<\/strong>, 913 (2014)<\/li><li>Zhou, J., Giri, S., and Jena, P.: \u201c18-electron rule inspired Zintl-like ions composed of all transition metals\u201d, Phys. Chem. Chem. Phys.&nbsp;<strong>16<\/strong>, 20241(2014)<\/li><li>O\u2019Neal, K. R., Brinzari, T. V., Wright, J. B., Ma, C., Giri, S., Schlueter, J. A., Wang, Q., Jena, P., Liu, Z., and Musfeldt, J. \u201cPressure-Induced Magnetic Crossover Driven by Hydrogen Bonding in CuF<sub>2<\/sub>(H<sub>2<\/sub>O)<sub>2<\/sub>(3-chloropyridine)\u201d, Scientific Reports&nbsp;<strong>4<\/strong>, 6054 (2014)<\/li><li>Zhao, H. M. Zhao, Lin, X., Li, Y., Wang, Q., and Jena, : \u201cStructural, electronic and magnetic properties of neutral and anionic Fe<sub>2<\/sub>(BO<sub>2<\/sub>)<em><sub>n<\/sub><\/em>&nbsp;(<em>n<\/em>=1~3) clusters\u201d, Phys. Letters A&nbsp;<strong>378<\/strong>, 2959 (2014)<\/li><li>Giri, S., Child, B., and Jena, P.: \u201cOrganic Superhalogens\u201d, Chem. Phys. Chem.&nbsp;<strong>15<\/strong>, 2903 (2014)<\/li><li>Rao, B. K., Samanta, D., Joshi, S., Basu, K., Baldwin, S. D., Jha, A., Dukat, M., Glennon, R. A., and Jena, P.: \u201cReceptor-Ligand Interaction at 5-HT<sub>3&nbsp;<\/sub>Serotonin Receptors: A Cluster Approach\u201d, J. Phys. Chem. A&nbsp;<strong>118<\/strong>, 8471(2014)<\/li><li>Graham, D. , Buytendyk, A. M.,&nbsp; Zhang, X.,&nbsp; Collins, E. L.,&nbsp; Kiran, B.,&nbsp; Gantefoer, Eichhorn, B. W.,&nbsp; Gutsev, G. L.,&nbsp; Behera, &nbsp;S., Jena, P., and Bowen, K. H.:&nbsp; \u201cAlanate Anion, AlH<sub>4<\/sub><sup>\u2013<\/sup>: Photoelectron Spectrum and Computations\u201d, J. Phys. Chem. A&nbsp;<strong>118<\/strong>, 8158(2014)<\/li><li>Zhao, T., Zhang, S., Wang, Q., Kawazoe, Q., and Jena, P.: \u201cTuning the Properties of Silicene with Magnetic Superhalogens\u201d, Phys. Chem. Chem. Phys.&nbsp;<strong>16<\/strong>, 22979(2014)<\/li><li>Teprovich Jr., J, Colon-Mercado, H., Ward, P., Peters, B., Giri, S., Zhou, J., Greenway, S., Compton, R., Jena, P., and Zidan, R.: \u201cExperimental and Theoretical Analysis of Fast Lithium Ionic Conduction in a LiBH<sub>4<\/sub>-C<sub>60<\/sub>&nbsp;Nanocomposite\u201d, J. Phys. Chem. C&nbsp;<strong>118<\/strong>, 21755 (2014)<\/li><li>Kong, X-Y., Xu, H-G., Koirala, P., Zheng, W-J., Kandalam, K., Jena, P.: \u201cIdentification of Hyperhalogens in Ag<em><sub>n<\/sub><\/em>(BO<sub>2<\/sub>)<em><sub>m<\/sub><\/em>(<em>n<\/em>=1-3,&nbsp;<em>m<\/em>=1-2) clusters: Anion Photoelectron Spectroscopy and Density Functional Calculations\u201d, Phys. Chem. Chem. Phys.&nbsp;<strong>16<\/strong>, 26067 (2014)<\/li><li>Zhou, J., Sun, Q., Wang, Q, and Jena, P.: \u201cTailoring Li Adsorption on graphene\u201d, Phys. Rev. B.&nbsp;<strong>90<\/strong>, 205427 (2014)<\/li><li>Giri, S., Behera, S., and Jena, P.: \u201cSuperhalogens as Building Blocks of Halogen-free Electrolytes in Li-ion Batteries\u201d, Angew. Chem. Int. Ed.&nbsp;<strong>53<\/strong>, 13916 (2014)<\/li><li>Liu, Y., Giri, S., Zhou, J., and Jena, P.: \u201cIntermediate phases during decomposition of metal borohydrides, M(BH<sub>4<\/sub>)<em><sub>n<\/sub><\/em>(M=Na, Mg, Y)\u201d, J. Phys. Chem. C&nbsp;<strong>118<\/strong>, 28456 (2014)<\/li><li>Pradhan, K. and Jena, P.: \u201cLiFe<sub>2<\/sub>Cl<em><sub>n<\/sub><\/em>&nbsp;(<em>n<\/em>&nbsp;= 4-6) Clusters: Double-exchange Mediated Molecular Magnets\u201d, Appl. Phys. Letters&nbsp;<strong>105<\/strong>, 163112 (2014)<\/li><li>Yu, J., Sun, ,&nbsp; Kawazoe, Y., and Jena, P.: \u201cStability and properties of 2D porous nanosheets based on tetraoxa[8]circulene analogues\u201d, Nanoscale&nbsp;<strong>6<\/strong>, 14962 (2014)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2013<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>\u201cCompetition between surface chemisorption and cage formation in Fe12O12 clusters\u201d Gutsev, G. L., Weatherford, C. A., Jena, P., Johnson, E., and Ramachnadran, B. R. Chem. Phys. Letters&nbsp;<strong>556<\/strong>, 211 (2013).<\/li><li>\u201cStructure, stability and property modulations of stoichiometric graphene oxide\u201d Zhang, S., Zhou, J., Wang, and Jena, P. J. Phys. Chem. C&nbsp;<strong>117<\/strong>, 1064 (2013).<\/li><li>\u201cPatterning C-N sheets to kagome lattice for magnetic materials\u201d Li, X., Zhou, J., Wang, Q., and Jena, P. J. Phys. Chem. Letters&nbsp;<strong>4<\/strong>, 259 (2013).<\/li><li>\u201cStructure, stability and superhalogen properties of sodium and magnesium borohydrides\u201d Paduani, C. and Jena, P.<br>Chem. Phys. Lett.&nbsp;<strong>556<\/strong>, 173 (2013).<\/li><li>\u201cStructure and Properties of Mn4Cl9: An Antiferromagnetic Binary Superhalogen\u201d Li, Y., Zhang, S., Wang, Q., and Jena, P. J. Chem. Phys.&nbsp;<strong>138<\/strong>, 054309 (2013).<\/li><li>\u201cElectronic and Magnetic Properties of Manganese and Iron Atoms Decorated with BO2 Superhalogens\u201d Koirala, P., Pradhan, K., Kandalam, A., and Jena, P. J. Phys. Chem. A (invited)&nbsp;<strong>117<\/strong>, 1310 (2013)<\/li><li>\u201cHydroxyl-decorated graphene systems as candidates for organic metal-free ferroelectrics, multiferroics, and high-performance proton battery cathode materials\u201d Wu, M., Burton, J. D., Tsymbal, E. Y., Zheng, X., and Jena, P. Phys. Rev. B (Rapid Communication)&nbsp;<strong>87<\/strong>, 081406(R) (2013)<\/li><li>\u201cRole of Ti-based catalysts in the dehydrogenation mechanism of magnesium borohydride: A Cluster approach\u201d Paduani, C. and Jena, P. Int. Journal of Hydrogen Energy&nbsp;<strong>38<\/strong>, 2357 (2013)<\/li><li>\u201cGiant magnetic moments of B and C doped cubctohedral Mn13 clusters\u201d Wu, M. and Jena, P. Nanoscale,&nbsp;<strong>5<\/strong>, 2114 (2013)<\/li><li>\u201cBeyond the Periodic Table of Elements: The Role of Superatoms\u201d Jena, P. J. Phys. Chem. Letters&nbsp;<strong>4<\/strong>, 1432 (2013) (invited perspective)<\/li><li>\u201cFunctionalized Graphitic Carbon Nitride for Efficient Energy Storage\u201d Wu, M., Wang, Q., Sun, Q., and Jena, P.<br>J. Phys. Chem. C&nbsp;<strong>117<\/strong>, 6055 (2013)<\/li><li>\u201cAn all-electron density functional theory study of the structure and properties of the neutral and singly charged M12 and M13 clusters: M=Sc-Zn\u201d Gutsev, G. L., Weatherford, C. W., Belay, K. G., Ramachandran, B. R., and Jena, P. J. Chem. Phys.&nbsp;<strong>138<\/strong>, 164303 (2013)<\/li><li>\u201cMagnetic Hollow Cages with Colossal Moments\u201d Wu, M. and Jena. P. J. Chem. Phys.&nbsp;<strong>139<\/strong>, 044301 (2013)<\/li><li>\u201cElectronic and magnetic properties of pristine and transition metal doped ZnTe nanowire\u201d Mukherjee, P., Gupta, B. C., and Jena, P. J. Phys. Condes. Matter.&nbsp;<strong>25<\/strong>, 266003 (2013)<\/li><li>\u201cNitrate Superhalogens as Building Blocks of Hypersalts\u201d Behera, S., Samanta, D., and Jena, P. J. Phys. Chem. A&nbsp;<strong>117<\/strong>, 5428 (2013)<\/li><li>\u201cUnusual Magnetic Properties of Functionalized Graphene Nanoribbons\u201d Wu, M., Zheng, X. C., and Jena, P. J. Phys. Chem. Lett.&nbsp;<strong>4<\/strong>, 2482 (2013)<\/li><li>\u201cCommunication: In Search of Four-Atom Chiral Metal Clusters\u201d Zhang,&nbsp;X., Visser, B.,&nbsp;Tschurl, M.,&nbsp;Collins,&nbsp;E., Wang, Y.,&nbsp;Wang,&nbsp;Q., Li, Y., Sun, Q., Jena, P.,Boesl, U.,&nbsp;Heiz, U.,&nbsp;and Bowen, K. J. Chem. Phys. (Commun.)&nbsp;<strong>139<\/strong>, 111101 (2013)<\/li><li><em>\u201c<\/em>Anomalous Property of Ag(BO2)2 Hyperhalogen: Does Spin-Orbit Coupling Matter?\u201d Chen, H., Kong, X., Zheng,W., Yao, J., Kandalam, A. K., and Jena, P.: Chem. Phys. Chem.&nbsp;<strong>14<\/strong>, 3303(2013)<\/li><li>\u201cAn All-Metal Cluster Mimicking the Chemistry of Halogens\u201d Zhao, T., Li, Y., Wang, Q., and Jena, P. Chem. Phys. Chem.&nbsp;<strong>14<\/strong>, 3227 (2013)<\/li><li>\u201cStabilization of Hydrogen Rich, Yet Highly Pyrophoric Al(BH4)3 via the Synthesis of the Hypersalt K[Al(BH4)4]\u201d<br>Knight, D. A., Zidan, R., Lascola, R., Mohtadi, R., Ling, C., Sivasubramaniam, P. K., Kaduk, J. A., Hwang, S.-J., Samanta, D., and Jena, P. J. Phys. Chem. C&nbsp;<strong>117<\/strong>, 19905 (2013)<\/li><li>\u201cHydrogen mimicking the properties of coinage metal atoms in Cu and Ag monohydrides clusters\u201d Vetter, K., Proch, S., Ganetfor, G. F., Behera, S., and Jena, P. Phys. Chem. Chem. Phys.&nbsp;<strong>15<\/strong>, 21007 (2013)<\/li><li>\u201cIntrinsic Ferromagnetism in MnO2 Monolayer\u201d Kan, M., Zhou, J., Sun, Q., Kawazoe, Y., and Jena, P. J. Phys. Chem.&nbsp;<em>Letters&nbsp;<\/em><strong>4<\/strong>, 3382 (2013)<\/li><li>\u201cStable Metallic 3D Metallic Phase of Carbon with Interlocking Hexagons\u201d Zhang, S., Wang, Q., Chen, X., and Jena, P. Proc. Nat. Acad. Sci.&nbsp;<strong>110<\/strong>, 18809 (2013)<\/li><li>\u201cThree Dimensional Metallic Boron Nitride\u201d Zhang, S., Wang, Q., Kawazoe, Y., and Jena, P. J. Am. Chem. Soc.&nbsp;<strong>135<\/strong>, 18216 (2013)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2012<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>\u201cFunctionalized boranes for hydrogen storage\u201d Pathak, B., Pradhan, K., Hussain, T., Ahuja, R., and Jena P. Chem. Phys. Chem.&nbsp;<strong>13<\/strong>, 300 (2012).<\/li><li>\u201cStructure and properties of the aluminum borates Al(BO2)n and Al(BO2)n- series (n=1-4)\u201d Gutsev, G. L., Weattherford, C. A., Johnson, L. E., and Jena, P. J. Comp. Chem.&nbsp;<strong>33<\/strong>, 416 (2012).<\/li><li>\u201cA recipe for designing molecules with ever increasing electron affinities\u201d Paduani, C. and Jena, P. J. Phys. Chem. A&nbsp;<strong>116<\/strong>, 1469 (2012).<\/li><li>\u201cAdsorption of oxygen-containing functional groups on free and supported graphene\u201d Wang, Q., Sun Q., Ye, D.X, KawazoeY., and Jena, P. Phys. Rev. B.&nbsp;<strong>85<\/strong>, 085404 (2012).<\/li><li>\u201cDoping induced magnetic transition in Mn-based molecular systems\u201d Pradhan, K. and Jena, P. Chem. Phys. Lett.&nbsp;<strong>525-26<\/strong>, 97 (2012)<\/li><li>\u201cTuning Magnetic properties of Graphene Nanoribbons with Topological Line Defects: From Antiferromagnetic to ferromagnetic\u201d Kan, M., Zhou, J., Sun, Q., Wang, Q., Kawazoe, Y., and Jena, P. Phys. Rev. B.&nbsp;<strong>85<\/strong>, 155450 (2012)<\/li><li>\u201cMagnetism of two-dimensional triangular nanoflakes based kagome lattices\u201d Li, X., Zhou, J., Wang, Q., Kawazoe, Y., and Jena, P. New J. Phys.&nbsp;<strong>14<\/strong>, 033043 (2012)<\/li><li>\u201cStructural Patterns in Carbon Chemisorption on an Icosahedral Iron Cluster\u201d Gutsev, G. L.; Weatherford, C.; Jena, P. ; Johnson, E.; and Ramachandran, B. J. Phys. Chem. C&nbsp;<strong>116<\/strong>, 7050 (2012)<\/li><li>\u201cDensity Functional Theory Study of the Interaction of Hydrogen with Li6C60\u201d Wang, Q. and Jena, P. J. Phys. Chem.&nbsp;<em>Letters<\/em><strong>3<\/strong>, 1084 (2012)<\/li><li>\u201cEvolution of the superhalogen properties in PtCl<em>n<\/em>&nbsp;clusters\u201d Joseph, J., Pradhan, K., Jena, Wang, H., Ko, Y. J., Zhang, X., and Bowen, K. H. J. Chem. Phys.&nbsp;<strong>136<\/strong>, 194305 (2012)<\/li><li>\u201cZinc in +III Oxidation State\u201d Samanta, D. and Jena, P.: J. Am. Chem. Soc. (communications)&nbsp;<strong>134<\/strong>, 8400 (2012)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2011<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>\u201cMaterials for Hydrogen Storage: Past, Present, and Future\u201d Jena, P. J. Phys. Chem. Letters (invited)&nbsp;<strong>2<\/strong>, 206 (2011).<\/li><li>\u201cStability and electronic structure of bilayer graphone\u201d Zhou, J. Wang, Q., Sun, Q., and Jena, P. Appl. Phys. Letters&nbsp;<strong>98<\/strong>, 063108 (2011)<\/li><li>\u201cReaction induced magnetic transition in Mn2 dimers\u201d Wu, M. M., Wang, Q., Sun, Q., and Jena, P. J. Phys. Chem. A&nbsp;<strong>115<\/strong>, 549 (2011).<\/li><li>\u201cManganese Based Magnetic Superhalogens\u201d Wu, M. M., Wang, H., Ko, Y. J., Kandalam, A. K., B. Kiran, Wang, Q., Sun, Q., Bowen, K. H., and Jena, P. Angew. Chem. Int. Ed.&nbsp;<strong>50<\/strong>, 2568 (2011).<\/li><li>\u201cStructures and Photoelectron Spectroscopy of Cu<em>n<\/em>(BO2)<em>m<\/em>&nbsp;(<em>n<\/em>,&nbsp;<em>m<\/em>=1, 2) Clusters: Observation of Hyperhalogen Behavior\u201d Feng, Y., Xu, H-Guang, Zheng, W., Zhao, H., Kandalam, A. K., and Jena, P. J. Chem. Phys.&nbsp;<strong>134<\/strong>, 094309 (2011).<\/li><li>\u201cA systematic study of neutral and charged 3d-metal trioxides and tetraoxides\u201d Pradhan, K., Gutsev, G. L., Weatherford, C. A., and Jena, P. J. Chem. Phys.&nbsp;<strong>134<\/strong>, 144305 (2011).<\/li><li>\u201cEnhanced Hydrogen Storage in Li Functionalized BC3 Nanotube\u201d Zhou, J., Wang, Q., Sun, Q., and Jena, P. J. Phys. Chem. C&nbsp;<strong>115<\/strong>, 6136 (2011).<\/li><li>\u201cElectronic Structures and Bonding of graphyne sheet and its BN analog\u201d Zhou, J., Lv, K., Wang, Q., Chen, X. S., Sun, Q., and Jena, P. J. Chem. Phys.&nbsp;<strong>134<\/strong>, 174701 (2011).<\/li><li>\u201cInteractions of a Mn atom with halogen atoms and stability of its half-filled&nbsp;<em>3d-<\/em>shell\u201d Pradhan, K., Gutsev, G., Weatherford, C., and Jena, P. J. Chem. Phys.&nbsp;<strong>134<\/strong>, 234311 (2011)<\/li><li>\u201cSingle Pd Atoms in Activated &nbsp;Carbon Fibers and their Contribution to Hydrogen Storage\u201d Contescu, C. I., van Benthem, K., Li, S., Bonifacio, C. S., Pennycook, S. J., Jena, P., and Gallego, N. C. Carbon&nbsp;<strong>49<\/strong>, 4050 (2011)<\/li><li>\u201cTi-Doped Nano Porous Graphene: A Material for Hydrogen Storage and Sensor\u201d Sa L., Zhao, H., and Jena, P. Frontiers of Phys.&nbsp;<strong>6<\/strong>, 204 (2011).<\/li><li>\u201cPressure-induced local structure distortion in Cu(pyz)F2(H2O)2\u201d Musfeldt, J. L., Liu, Z., Li, S., Kang, J., Jena, P., Manson, J., Schlueter, J., Carr, L. G., Whangbo, M. J. Inorg. Chem.&nbsp;<strong>50<\/strong>, 6347 (2011).<\/li><li>\u201cIntrinsic ferromagnetism in two-dimensional carbon structures: Triangular grapheme nanoflakes linked by carbon chains\u201d Zhou, J., Wang, Q., Sun, Q., and Jena, P Phys. Rev. B. Rapid Commun.&nbsp;<strong>84<\/strong>, 081402(R) (2011).<\/li><li>\u201cTheoretical study of C60 as catalyst for dehydrogenation in LiBH4\u201d Scheicher, R. H, Li, S., Arahujo, C. M., Blomqvist, A., Ahuja, R., and Jena, P. J. Nanotechnology&nbsp;<strong>22<\/strong>, 335401 (2011)<\/li><li>\u201cSynthesis and characterization of highly porous borazine-linked polymers and their performance in hydrogen storage applications\u201d Reich, T. E., Jackson, K. T., Li, S., Jena, P., and El-Kaderi, H. M. J. Mat. Chem.&nbsp;<strong>21<\/strong>, 10629 (2011).<\/li><li>\u201cBorane Derivatives: A new class of super and hyper halogens\u201d Pathak, B., Samanta, D., Ahuja, R., and Jena, P. Chem. Phys. Chem.&nbsp;<strong>12<\/strong>, 2422 (2011)<\/li><li>\u201cDensity Functional Study of Neutral and Anionic AlOn and ScOn with High Oxygen Content\u201d Gutsev, G. L, Weatherford, C. A., Pradhan, K., and Jena, P. J. of Computational Chemistry&nbsp;<strong>32<\/strong>, 2974 (2011).<\/li><li>\u201cPotential Candidates for Hyperhalogens: A Comparative Study of BO2, AlO2, and VO3\u201d Pradhan, K. and Jena, P. J. Chem. Phys.&nbsp;<strong>135<\/strong>, 144305 2011)<\/li><li>\u201cAu(CN)n Complexes: \u201cSuperhalogens with pesudohalogens as building blocks\u201d Samanta, D., Wu, M. M., and Jena, P. J. Inorg. Chem.&nbsp;<strong>50<\/strong>, 8918 (2011)<\/li><li>\u201cFerromagnetism in 2-D carbon chains linked by 1,3,5-benzenetriyl units\u201d Li, X. W., Wang, Q., and Jena, P. J. Phys. Chem. C&nbsp;<strong>115<\/strong>, 19621 (2011)<\/li><li>\u201cTheoretical Study of the Stability and Electronic Structure of Al(BH4)n and Al(BF4)n (n=1-4) and their Hyperhalogen Behavior\u201d Paduani, C., Wu, M., Willis, M., and Jena, P. J. Phys. Chem. A&nbsp;<strong>115<\/strong>, 10237 (2011)<\/li><li>\u201cSc-pthalocyanine sheet: Promising material for hydrogen storage\u201d Lu, K., Zhou, J., Zhou, L., Wang, Q., Sun, Q., and Jena, P. Appl. Phys. Letts.&nbsp;<strong>99<\/strong>, 163104 (2011)<\/li><li>\u201cEffects of charging and doping on orbital hybridizations and distributions in TiO2 clusters\u201d Zhao, H. Wu, M. M., Wang, Q., and Jena, P. Physica B&nbsp;<strong>406<\/strong>, 4322 (2011).<\/li><li>\u201cTuning the electronic and magnetic properties BN sheet impregnated with graphene flakes\u201d Kan, M., Zhou, J., Wang, Q., Sun, Q., and Jena, P. Phys. Rev. B&nbsp;<strong>84<\/strong>, 205412 (2011)<\/li><li>\u201cUnique Spectroscopic Signature of Nearly Degenerate Isomers of Au(CN)3Anion\u201d Samanta, D. Wu, M. M., and Jena, P. J. Phys. Chem.&nbsp;<em>Letters&nbsp;<\/em><strong>2<\/strong>, 3027 (2011)<\/li><li>\u201cAnisotropy and Transport Properties of Tubular C-BN Janus Nanostructures\u201d Wu, M. M., Zhong, X., Wang, Q., Sun, Q., Pandey, R., and Jena, P. J. Phys. Chem. C&nbsp;<strong>115<\/strong>, 23978 (2011)<\/li><li>\u201cSuperhalogen Properties of CumCln Clusters: Theory and Experiment\u201d Ko, Y. J., &nbsp;Wang, H., &nbsp;Pradhan, K., Koirala, P., Kandalam, A., Bowen, K., and Jena, P. J. Chem. Phys.&nbsp;<strong>135<\/strong>, 244312 (2011)<\/li><li>\u201cPhotoelectron Spectroscopic Study of Iron-Pyrene Cluster Anions\u201d Li, X., Bowen, Jr., K. H., Jena, P., and Kandalam, A. J. Chem. Phys.&nbsp;<strong>135<\/strong>, 204301 (2011)<\/li><li>\u201cDouble exchange mediated ferromagnetic coupling between Co atoms in di-cobalt complex\u201d Pradhan, K. and Jena, P. Appl. Phys. Letters.&nbsp;<strong>99<\/strong>, 153105 (2011)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2010<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>\u201cNanoclusters \u2013 A Bridge across Disciplines\u201d Jena, P. and Castleman, Jr., A. W. Elsevier (2010)<\/li><li>\u201cIntroduction to Atomic Clusters\u201d Jena, P. and Castleman, Jr., A. W. <em>Nanoclusters \u2013 A Bridge across Disciplines<\/em>, Ed. P. Jena and A. W. Castleman, Jr., Elsevier (2010).<\/li><li>\u201cClusters: An Embryonic Form of Crystals and Nanostructures\u201d Khang, H., Mal-Soon L, Mahanti, S. D., and Jena, P.<br><em>Nanoclusters \u2013 A Bridge across Disciplines<\/em>, Ed. P. Jena and A. W. Castleman, Jr., Elsevier (2010).<\/li><li>\u201cFirst-principles study of the effect of vacancies on magnetic properties of Zn<sub>1-x<\/sub>Co<sub>x<\/sub>O thin films\u201d Wang, Q., Sun, Q., and Jena, P. J. Phys. Cond. Matt.&nbsp;<strong>22<\/strong>, 076002 (2010)<\/li><li>\u201cTuning magnetic properties of Mn<sub>4<\/sub>&nbsp;cluster with gold coating\u201d Wang, Q., Sun, Q., and Jena, P. Phys. Chem. Chem. Phys.&nbsp;<strong>12<\/strong>, 1493 (2010).<\/li><li>\u201cElectric Field Enhanced Hydrogen Storage on BN Sheet\u201d Zhou, J., Sun, Q., Wang, Q., Jena, P., and Chen, X. S. Proc. Nat. Acad. Science&nbsp;<strong>107<\/strong>, 2801 (2010).<\/li><li>\u201cElectronic and magnetic properties of BN sheet decorated with hydrogen and fluorine\u201d Zhou, J., Wang, Q., Sun, Q., and Jena, P. Phys. Rev.&nbsp;<strong>B 81<\/strong>, 085442 (2010).<\/li><li>\u201cOrigin of the unusual properties of Au<em><sub>n<\/sub><\/em>(BO<sub>2<\/sub>) Clusters\u201d Gotz, M., Willis, M, Kandalam, A., Gantefor, G. G., Jena, P. Chem. Phys. Chem.&nbsp;<strong>11<\/strong>, 853 (2010).<\/li><li>\u201cDehydrogenation associated with Ti catalyst in sodium alanate\u201d Sa, L., Ahuja, R., Araujo, C. M., Johansson, B., and Jena, P. J. Phys. Chem. Solids&nbsp;<strong>71<\/strong>, 1073 (2010).<\/li><li>\u201cStructures of Anionic and Neutral Au<sub>16<\/sub>&nbsp;Clusters Revisited\u201d Chen, G., Sun, Q, Wang, Q., Kawazoe, Y., and Jena, P. J. Chem. Phys.&nbsp;<strong>132<\/strong>, 194306 (2010).<\/li><li>\u201cMagnetism in ZnO nanowires with Fe\/Co codoping: Firstprinciples density functional calculations\u201d Ghosh, S., Wang, Q., Das, G. P., and Jena, P. Phys. Rev. B&nbsp;<strong>81<\/strong>, 235215 (2010).<\/li><li>\u201cInteraction of C<sub>59<\/sub>Si with Si based clusters: A study of Janus Anisotropy\u201d Wu, M. M., Zhou, X., Zhou, J., Sun, Q., Wang, Q., and Jena, P. J. Phys. Condens. Matter&nbsp;<strong>22<\/strong>, 27530 (2010).<\/li><li>\u201cCommunications: Chain and double ring polymeric structures: Observation of Al<em><sub>n<\/sub><\/em>H<sub>3<em>n<\/em>+1<\/sub><sup>\u2013<\/sup>&nbsp;(<em>n<\/em>=4-8) and Al<sub>4<\/sub>H<sub>14<\/sub><sup>\u2013<\/sup>\u201c Li, X., Grubisic, A., Bowen, Bowen, K., Kandalam, A. K., Boggavarapu, K., Gantefor, G. F., and Jena, P. J. Chem, Phys.&nbsp;<strong>132<\/strong>, 241103 (2010).<\/li><li>\u201cStructure and Spectroscopic Properties of Iron Oxides with High Content of Oxygen, FeO<em><sub>n<\/sub><\/em>&nbsp;and FeO<em><sub>n<\/sub><\/em><sup>\u2013<\/sup>&nbsp;(<em>n<\/em>=5-12)\u201d Gutsev, G., Weatherford, C. A., Pradhan, K., and Jena, P. J. Phys. Chem. A&nbsp;<strong>114<\/strong>, 9014 (2010).<\/li><li>\u201cMechanochemically Driven Non-equilibrium Processes in MNH<sub>2<\/sub>-CaH<sub>2<\/sub>&nbsp;Systems (M=Li or Na)\u201d Dolotko, O., Zhang, H., Li, S., Jena, P., and Pecharsky, V. J. Alloys and Compounds,&nbsp;<strong>506<\/strong>, 224 (2010).<\/li><li>\u201cElectron affinities of&nbsp;<em>d<\/em><sup>1<\/sup>&nbsp;transition metal chloride clusters and onset of superhalogen behavior\u201d Joseph, J., Behera, S., and Jena, P. Chem. Phys. Lett.&nbsp;<strong>498<\/strong>, 56 (2010).<\/li><li>\u201cReaction Intermediates during Dehydrogenation of Metal Borohydrides: A Cluster Perspective\u201d Li, S. and Jena, P.<br>J. Phys. Chem. C<strong>114<\/strong>, 16849 (2010).<\/li><li>\u201cNegative ions of Transition Metal-Halogen Clusters\u201d Pradhan, K., Gutsev, G., and Jena, P. J. Phys. Chem. A&nbsp;<strong>133<\/strong>, 144301 (2010).<\/li><li>\u201cFirstprinciples study of hydrogen adsorption in metal doped COF-10\u201d Wu, M. M., Wang, Q., Sun, Q., Jena, P., and Kawazoe, Y. J. Chem. Phys.&nbsp;<strong>133<\/strong>, 154706 (2010).<\/li><li>\u201cElectronic structure and properties of isoelectronic magic clusters\u201d Ko, Y. J., Shakya, A., Wang, H., Grubisic, A., Zheng, W., Gotz, M., Gantefor, G., Bowen, K., Jena, P., and Boggavarapu, K. J. Chem. Phys.&nbsp;<strong>133<\/strong>, 124308 (2010).<\/li><li>\u201cSuperhalogen Properties of Coinage Metal Clusters\u201d Koirala, P., Willis, M., Boggavarapu, K., Kandalam, A., and Jena, P. J. Phys. Chem. C&nbsp;<strong>114<\/strong>, 16018 (2010) (invited).<\/li><li>\u201cHyperhalogens: Discovery of a New Class of Electro-negative Species\u201d Willis, M., Gotz, M., Kandalam, A. K., Gantefor, G, and Jena, P. Angew. Chem. Int. Ed.&nbsp;<strong>49<\/strong>, 8966 (2010).<\/li><li>\u201cGeometry, electronic properties, and hydrogen adsorption properties of Li<sub>3<\/sub>N-based nanostructures\u201d Jiang, Z. P., Zhou, X., Sun, Q., Wang, Q., and Jena, P. J. Phys. Chem. C&nbsp;<strong>114<\/strong>, 19202 (2010).<\/li><li>\u201cProbing the Existence of Energetically Degenerate Cluster Isomers by Chemically Tagging\u201d Wang, Q., Sun, Q., and Jena, P. Appl. Phys. Lett.&nbsp;<strong>97<\/strong>, 223104 (2010).<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2009<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>\u201cMaterials Issues in a Hydrogen Economy\u201d Jena, P., Kandalam, A. K., and Sun, Q.: Editors World Scientific Publications, Singapore, (2009)<\/li><li>\u201cFunctionalized Heterofullerenes for Hydrogen Storage\u201d Sun, Q., Wang, Q., and Jena, P. Appl. Phys. Lett.&nbsp;<strong>94<\/strong>, 013111 (2009).<\/li><li>\u201cMg-doped GaN Nanostructures: Energetics, Magnetism, and H<sub>2&nbsp;<\/sub>Adsorption\u201d Wang, Q., Sun, Q., Jena, P., and Kawazoe, Y. Appl. Phys. Lett.&nbsp;<strong>94<\/strong>, 013108 (2009).<\/li><li>\u201cTheoretical Study of Hydrogen Storage in Ca-Coated Fullerenes\u201d Wang, Q., Sun, Q., Jena, P., and Kawazoe, Y. J. Chem. Theory Comput.&nbsp;<strong>5<\/strong>, 374 (2009).<\/li><li>\u201cCarbon Nanomaterials as Catalysts for Hydrogen Uptake and Release in NaAlH<sub>4<\/sub>\u201d Berseth, P. A., Harter, A. G., Zidan, R., Blomqvist, A., Araujo, C. M., Scheicher, R. H., Ahuja, A., and Jena, P. Nano Lett.&nbsp;<strong>9<\/strong>, 1501 (2009).<\/li><li>\u201cPotential of AlN Nanostructures as Hydrogen Storage Materials\u201d Wang, Q., Sun, Q., Jena, P., and Kawazoe, Y.<br>ACS Nano&nbsp;<strong>3<\/strong>, 621 (2009).<\/li><li>\u201cMagnetic Properties of Transition Metal doped Zn<sub>1-x<\/sub>TM<sub>x<\/sub>O This Films with and without Intrinsic Defects: A Density Functional Study\u201d Wang, Q., Sun, Q., Jena, P., and Kawazoe, Y. Phys. Rev. B.&nbsp;<strong>79<\/strong>, 115407 (2009).<\/li><li>\u201cDoping Induced Anisotropic Growth in C<sub>60<\/sub>\u201d Wu, M. M., Sun, Q., Wang, Q., Jena, P., and Kawazoe, Y. J. Chem. Phys.&nbsp;<strong>130<\/strong>, 184714 (2009).<\/li><li>\u201cOrigin of the Anatase to Rutile Phase Conversion in Metal-Doped TiO<sub>2<\/sub>\u201d Li, S. and Jena, P. Phys. Rev. B. (Rapid Communications)&nbsp;<strong>79<\/strong>, 201204(2009).<\/li><li>\u201cPolyol-Mediated Synthesis of Ultrafine TiO<sub>2<\/sub>&nbsp;Nanocrystals and Tailored Physiochemical Properties by Ni Doping\u201d Wang, Y., Zhang, L., Li, S., and Jena, P. J. Chem. Phys.&nbsp;<strong>113<\/strong>, 9210(2009).<\/li><li>\u201cN-doped ZnO thin films and nanowires: energetics, impurity distribution, and magnetism\u201d Wang, Q., Sun, Q., Jena, P., and Kawazoe, Y. New J. Phys.&nbsp;<strong>11<\/strong>, 063035 (2009).<\/li><li>\u201cSuperhalogen properties of CuF<sub>n<\/sub>&nbsp;clusters\u201d Sun, Q., Wang, Q., and Jena, P. J. Chem. Phys.&nbsp;<strong>131<\/strong>, 124301(2009).<\/li><li>\u201cAl<sub>13<\/sub>H<sup>\u2013<\/sup>: Hydrogen atom site selectivity and the shell model\u201d Grubisic, A., Li, X., Stokes, S. T., Vetter, K., Gantefor. G., Bowen, K. H., Jena, P., Kiran, B., Burgert, R., and Schnockel, H. J. Chem. Phys.&nbsp;<strong>131<\/strong>, 121103 (2009).<\/li><li>\u201cFerromagnetism in semihydrogenated graphene\u201d Zhou, J., Wang, Q., Sun, Q., Chen, X. S., Kawazoe, Y., and Jena, P. Nano Letters&nbsp;<strong>9<\/strong>, 3867 (2009).<\/li><li>\u201cOrigin of the unusual stability of B<sub>12<\/sub>&nbsp;and B<sub>13<\/sub><sup>+<\/sup>&nbsp;clusters\u201d Boggavarapu, K., Gopakumar, G., Tho Nguyen, M., Kandalam, A., and Jena, P. J. Inorganic Chem. (communication)&nbsp;<strong>48<\/strong>, 9965 (2009).<\/li><li>\u201cStabilizing a 22 karat nanogolden cage\u201d Wang, Q., Sun, Q., and Jena, P.: J. Chem. Phys.&nbsp;<strong>131<\/strong>, 204501 (2009).<\/li><li>\u201cDehydrogentaion from Ti-activated Sodium Alanate\u201d Li, S. and Jena, P. <em>Materials Issues in a Hydrogen Economy<\/em>, eds. P. Jena, A. K. Kandalam, and Q. Sun, World Scientific (2009) p. 102.<\/li><li>\u201cComputational Design of Nanomaterials for Hydrogen Storage\u201d Sun, Q., Wang, Q., and Jena, P.<br><em>Materials Issues in a Hydrogen Economy<\/em>, eds. P. Jena, A. K. Kandalam, and Q. Sun, World Scientific (2009) p. 244.<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2008<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>\u201cDependence of Magnetism on Doping Concentration in V-doped ZnO\u201d <em>Wang, Q., Sun, Q., and Jena, P<\/em> Materials Trans.&nbsp;<strong>49<\/strong>, 2469 (2008)<\/li><li>\u201cLigand Induced Ferromagnetism in ZnO Nanostructures\u201d <em>Wang, Q., Sun, Q., and Jena, P<\/em> J. Chem. Phys.&nbsp;<strong>129<\/strong>, 164714 (2008)<\/li><li>\u201cRenewable Energy Gains Global Momentum\u201d <em>Fischer, J. R., Buchanan, G. L., Orbach, R., Harnish, R. L., and Jena, P<\/em> Resource,&nbsp;<strong>15,<\/strong>&nbsp;9 (2008)<\/li><li>\u201cGlobal views on advancing renewable energies\u201d <em>Jena , P., Harnish R. L., Fischer, J., and Dresselhaus, M<\/em> MRS Bulletin,&nbsp;<strong>33<\/strong>, 824 (2008)<\/li><li>\u201cInteraction of gas molecules with Ti-benzene complexes\u201d <em>Chen, G., Jena, P., and Kawazoe, Y<\/em> J. Chem. Phys.&nbsp;<strong>129<\/strong>, 074305 (2008)<\/li><li>\u201cPhotoelectron spectroscopic and theoretical studies of Fe<sub>m<\/sub>-(coronene)<sub>n<\/sub>&nbsp;(m=1,2, n=1,2) complexes\u201d <em>Li, X., Eustis, S., Bowen, K. H., Kandalam, A. K., and Jena, P<\/em> J. Chem. Phys.&nbsp;<strong>129<\/strong>, 074313 (2008)<\/li><li>\u201cUnique Magnetic Coupling between Mn doped stannaspherenes Mn@Sn<sub>12<\/sub>\u201d <em>Kandalam, A. K., Chen, G., and Jena, P<br><\/em>Appl. Phys. Lett.&nbsp;<strong>92<\/strong>, 143109 (2008)<\/li><li>\u201cMulti-decker Organometallic Complexes for Hydrogen Storage\u201d <em>Kandalam, A. K., Boggavarapu, K., and Jena, P<\/em> J. Phys. Chem.&nbsp;<strong>112<\/strong>, 6181 (2008)<\/li><li>\u201cComment on Magic Rule for Al<sub>n<\/sub>H<sub>m<\/sub>&nbsp;Clusters\u201d Kiran et al Reply <em>Kiran, B., Jena, P., Li, X., Grubisic, A., Stokes, S. T., Ganterfor, G., Bowen, B., Burgert, R., and Schnockel, H<\/em> Phys. Rev. Lett.&nbsp;<strong>100<\/strong>, 199702 (2008)<\/li><li>\u201cOptical Properties of Ti<sub>3<\/sub>SiC<sub>2<\/sub>&nbsp;and Ti<sub>4<\/sub>AlN<sub>3<\/sub>\u201d <em>Li, S., Ahuja, R., Barsoum, M. W., Jena, P., and Johansson, B<\/em> Appl. Phys. Lett.&nbsp;<strong>92<\/strong>, 221907 (2008)<\/li><li>\u201cRole of Catalysts in Dehydrogenation of MgH<sub>2<\/sub>&nbsp;Nanoclusters\u201d <em>Larsson, P., Araujo, C. M., Larsson, J. A., Jena, P., and Ahuja, R<\/em> Proc. Nat. Academy of Sciences&nbsp;<strong>105<\/strong>, 8227 (2008)<\/li><li>\u201cVacancy Induced Magnetism in ZnO Thin Films and Nanowires\u201d <em>Wang, Q., Sun, Q. Chen, G, Kawazoe, Y., and Jena, P<br><\/em>Phys. Rev.&nbsp;<strong>B 77<\/strong>, 205411 (2008)<\/li><li>\u201cLi- and B-decorated&nbsp;<em>cis<\/em>-polyacetylene \u2013 A Computational Study\u201d <em>Li, S. and Jena, P<\/em> Phys. Rev.&nbsp;<strong>B. 77<\/strong>, 193101 (2008)<\/li><li>\u201cDesign of Janus Nanoparticles with Atomic Precision: Tungsten-Doped Au nanostructures\u201d <em>Sun, Q., Wang, Q., Jena, P., Kawazoe, Y., and Chen, S. Y<\/em> ACS Nano&nbsp;<strong>2<\/strong>, 341 (2008)<\/li><li>\u201cSpin conservation accounts for aluminum cluster anion reactivity pattern with O<sub>2<\/sub>\u201d <em>Burgert, R., Schnockel, H., Grubisic, A., Li, X., Stokes, S. T., Bowen, K. H., Gantefor, G. F., Kiran, B., and Jena, P<\/em> Science&nbsp;<strong>319<\/strong>, 438 (2008)<\/li><li>\u201cStorage of molecular hydrogen in Li doped carbon nano peadpod structures\u201d <em>Chen, L., Zhang, Y., Koratkar, N., Nayak, S. N., and Jena, P<\/em> Phys. Rev.&nbsp;<strong>B. 77<\/strong>, 033405 (2008)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2007<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>\u201cStructure of SiAu<sub>16<\/sub>: Can a Si atom be stabilized in a gold cage?\u201d <em>Sun, Q., Wang, Q., Chen, G., and Jena, P<\/em> J. Chem. Physics,&nbsp;<strong>127<\/strong>, 214706 (2007)<\/li><li>\u201cOxidation of CO on Fe<sub>2<\/sub>O<sub>3<\/sub>&nbsp;Model Surfaces\u201d <em>Kandalam, A., Chatterjee, B., Khanna, S. N., Rao, B. K., Jena, P., and Reddy, B<\/em> Surface Science&nbsp;<strong>601<\/strong>, 4873 (2007)<\/li><li>\u201cOn the structural and energetic properties of the hydrogen absorber Li<sub>2<\/sub>Mg(NH)<sub>2<\/sub> <em>Araujo, C. M., Scheicher, R. H., Jena, P., and Ahuja, R<\/em> Appl. Phys. Letters&nbsp;<strong>91<\/strong>, 091924 (2007)<\/li><li>\u201cFirstprinciples Study of Magnetic Properties of V-doped ZnO\u201d <em>Wang, Q., Sun, Q., Jena, P., Hu, Z., Note, R., and Kawazoe, Y<\/em> Appl. Phys. Letters&nbsp;<strong>91<\/strong>, 063116 (2007)<\/li><li>\u201cTheoretical study of deep-defect states in bulk PbTe and in this films\u201d <em>Hoang, K., Mahanti, S. D., and Jena, P<\/em> Phys. Rev.&nbsp;<strong>B 76<\/strong>, 115432 (2007)<\/li><li>\u201cCloso-alanes (Al<sub>4<\/sub>H<sub>4<\/sub>, Al<sub>n<\/sub>H<sub>n+2<\/sub>(4 \u2264 n \u2264 8)): A New Chapter in Aluminum Hydride Chemistry\u201d <em>Kiran, B., Jena, P., Li, X., Grubisic, A., Stokes, S. T., Gantefor, G. F., Bowen, K., Burgert, R., and Schnokel, H<\/em> J. Am. Chem. Soc.&nbsp;<strong>129<\/strong>, 5969 (2007)<\/li><li>A Magic Rule for Al<sub>n<\/sub>H<sub>m<\/sub>&nbsp;Magic Clusters <em>Kiran, B., Jena, P., Li, X., Grubisic, A., Stokes, S. T., Gantefor, G. F., Bowen, K., Burgert, R., and Schnokel, H<\/em> Phys. Rev. Letters&nbsp;<strong>98<\/strong>, 256802 (2007)<\/li><li>Dehydrogenation from 3d-transition metal doped NaAlH<sub>4<\/sub>: Prediction of New catalysts <em>Blomqvist, A., Araujo, C. M., Ahuja, R., and Jena, P<\/em> Appl. Phys. Lett.&nbsp;<strong>90<\/strong>, 141904 (2007)<\/li><li>Gold coated nano iron oxide: magnetism and bio-selectivity for amino acids <em>Sun, Q., Wang, Q, Jena, P., Reddy , B.V., Gonzalez, C., and Marquez, M<\/em> J. Phys. Chem. C&nbsp;<strong>111<\/strong>, 4159 (2007)<\/li><li>Hydrogen Storage in organometallic structures grafted on silsequioxanes <em>Sun, Q., Wang, Q., Jena, P., Reddy, B., and Marquez, M<\/em> Chem. Mater.&nbsp;<strong>19<\/strong>, 3074 (2007)<\/li><li>Ground State Structure and Photo Electron Spectroscopy of Co<sub>m<\/sub>(coronene)<sup>\u2013<\/sup>&nbsp;Complexes <em>Kandalam, A. K., Boggavarapu, K., Jena, P., Li, X., Grubisic, A., and Bowen, K<\/em> J. Chem. Phys.&nbsp;<strong>126<\/strong>, 084306 (2007)<\/li><li>Ferromagnetic to Ferrimagnetic Crossover in Cr-doped GaN nanohole arrays <em>Wang, Q., Sun, Q., Jena, P., and Kawazoe, Y<\/em> Phys. Rev. B.&nbsp;<strong>75<\/strong>, 075312 (2007)<\/li><li>Unexpected Stability of Al<sub>4<\/sub>H<sub>6<\/sub>: A Borane Analog? <em>Li, X., Grubisic, A., Stokes, S. T., Gentefor, G. F., Bowen, K. H., Boggavarapu, K., Willis, M., Jena, P., Burgert, R., and Schnockel, H<\/em> Science&nbsp;<strong>315<\/strong>, 356 (2007)<\/li><li>Ab initio Study of Electronic and Magnetic Properties of the Carbon doped Ga<sub>1-x<\/sub>Mn<sub>x<\/sub>N (10-10) surface <em>Wang, Q., Sun, Q., and Jena, P<\/em> Phys. Rev. B 75, 035322 (2007)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2006<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Comment on \u201cCombinatorial Search for Optimal Hydrogen Storage Nanomaterials based on Polymers\u201d <em>Li, S. and Jena, P<\/em> Phys. Rev. Lett. 97, 209601 (2006)<\/li><li>Structure and Bonding of Au<sub>5<\/sub>M (M=Na, Mg, Al, Si, P, S) <em>Majumder, C., Kandalam, A. K., and Jena, P<\/em> Phys. Rev. B 74, 205437 (2006)<\/li><li>Dehydrogenation Mechanism in Catalyst-activated MgH<sub>2<\/sub> <em>Li, S., Jena, P., and Ahuja, R<\/em> Phys. Rev. B 74, 132106 (2006)<\/li><li>First-principles study of hydrogen storage on Li<sub>12<\/sub>C<sub>60<\/sub> <em>Sun, Q., Jena, P., Wang, Q., and Marquez, M<\/em> J. Am. Chem. Soc. 128, 9741 (2006)<\/li><li>A bridge across the disciplines of Physics and Chemistry <em>Castleman, Jr., A. W. and Jena, P<br><\/em>Proc. National Academy of Sciences, 103, 10560 (2006)<\/li><li>Clusters: A bridge across the disciplines of environment, materials science, and biology <em>Castleman, Jr., A. W. and Jena, P<\/em> Proc. National Academy of Sciences, 103, 10554 (2006)<\/li><li>Clusters: A bridge between disciplines <em>Castleman, Jr., A. W. and Jena, P<\/em> Proc. National Academy of Sciences,103, 10552 (2006)<\/li><li>Hydrogen storage and the 18-electron rule<em> B. Kiran, A. K. Kandalam, and P. Jena<\/em> J. Chem. Phys. 124, 224703 (2006)<\/li><li>Clustering of Cr in GaN nanotubes and the onset of ferri-magnetic order <em>Q. Wang, Q. Sun, P. Jena, and Y. Kawazoe<br><\/em>Phys. Rev. B.<strong>&nbsp;73<\/strong>&nbsp;, 205320 (2006)<\/li><li>Effect of Ti and metal vacancies on the electronic structure, stability, and dehydrogenation of Na<sub>3<\/sub>AlH<sub>6<\/sub>: Supercell band-structure formalism and gradient corrected density-functional theory <em>S. Li, P. Jena, and R. Ahuja<\/em> Phys. Rev.B&nbsp;<strong>73<\/strong>, 214107 (2006)<\/li><li>Dilute magnetic III-V semiconductor spintronics materials: A first-principles approach <em>G. P. Das, B. K. Rao, P. Jena, and Y. Kawazoe<\/em> Comp. Mat. Science&nbsp;<strong>36<\/strong>, 84 (2006)<\/li><li>Effect of gold coating on the magnetic and structural properties of Fe nano-clusters for biomedical applications: A density functional theory study <em>Q. Sun, A. K. Kandalam, Q. Wang, P. Jena, Y. Kawazoe, and M. Marquez<\/em> Phys. Rev. B&nbsp;<strong>73<\/strong>, 134409 (2006)<\/li><li>Ferromagnetism in Al<sub>1-x<\/sub>Cr<sub>x<\/sub>N thin films by density functional calculations <em>Q. Wang, A. K. Kandalam, Q. Sun, and P. Jena<\/em> Phys. Rev. B&nbsp;<strong>73<\/strong>, 115411 (2006)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2005<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Interaction of Pd and PdCl<sub>2<\/sub>&nbsp;with cellulose: A theoretical investigation <em>B. Chatterjee, B. V. Reddy, B. K. Rao, S. N. Khanna, and P. Jena<\/em> J. Phys. Chem. B&nbsp;<strong>109<\/strong>, 23655 (2005)<\/li><li>DFT study of structure and binding energies of Fe-Corannulene complex <em>K. Kandalam, B. K. Rao, and P. Jena<\/em> J. Phys. Chem. A.&nbsp;<strong>109<\/strong>, 9220 (2005)<\/li><li>Vacancy mediated hydrogen desorption in NaAlH<sub>4<\/sub> <em>M. Araujo, S. Li, R. Ahuja, and P. Jena<\/em> Phys. Rev. B.&nbsp;<strong>72<\/strong>, 165101 (2005)<\/li><li>Magnetic coupling between Cr atoms doped at bulk and surface sites of ZnO <em>Q. Wang, Q. Sun, P. Jena, and Y. Kawazoe<\/em> Appl. Phys. Lett.&nbsp;<strong>87<\/strong>, 162509 (2005)<\/li><li>Clustering of Ti on C<sub>60<\/sub>&nbsp;surface and its effect on hydrogen storage <em>Q. Sun, Q. Wang, and P. Jena<\/em> J. Am. Chem. Soc. (communication)&nbsp;<strong>127<\/strong>, 14582, (2005)<\/li><li>Ferromagnetism in Mn doped GaN Nanowires <em>Q. Wang, Q. Sun, and P. Jena<\/em> Phys. Rev. Lett.&nbsp;<strong>95<\/strong>, 167202 (2005)<\/li><li>Evolution of the Electronic Structure of Be Clusters <em>V. Cerowski, B. K. Rao, S. N. Khanna, P. Jena, S. Ishii, K. Ohno, and Y. Kawazoe<\/em> J. Chem. Phys.&nbsp;<strong>123<\/strong>, 074329 (2005)<\/li><li>Ferromagnetic Cr doped GaN Nano-wire <em>Q. Wang, Q. Sun, P. Jena, and Y. Kawazoe<\/em> Nano Letters&nbsp;<strong>5<\/strong>, 1587 (2005)<\/li><li>Ab initio Study of Ferromagnetism in Ga<sub>1-x<\/sub>Cr<sub>x<\/sub>N Thin Film <em>Q. Wang, Q. Sun, P. Jena, and Y. Kawazoe<\/em> Phys. Rev. B&nbsp;<strong>72<\/strong>, 045435 (2005)<\/li><li>Role of Titanium in Hydrogen Desorption in Sodium Alanates <em>M. Araujo, R. Ahuja, J. M. O. Guillen, and P. Jena<\/em> Appl. Phys. Letters&nbsp;<strong>86<\/strong>, 251913 (2005)<\/li><li>Storage of molecular hydrogen in B-N cage: Energetics and thermal stability <em>Q. Sun, Q. Wang, and P. Jena<\/em> Nano Letters&nbsp;<strong>5<\/strong>, 1273 (2005)<\/li><li>First Principles Study of Ferromagnetic Coupling in Zn<sub>1-x<\/sub>Cr<sub>x<\/sub>Te Film <em>Q. Wang, Q. Sun, P. Jena, and Y. Kawazoe<\/em> J. Appl. Phys.&nbsp;<strong>97<\/strong>, 043904 (2005)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2004<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Periodic Table of 3d Metal Dimers and Their Ions <em>G. L. Gutsev, M. D. Mochena, P. Jena, C. W. Bauschlicher Jr., and H. Patridge III<\/em> J. Chem. Phys. 121, 6785 (2004)<\/li><li>Metastability of a Gold Nano-ring: Density Functional Calculations <em>Q. Sun, Q. Wang, P. Jena, and Y. Kawazoe<\/em> Phys. Rev. B. 70, 245411 (2004)<\/li><li>Carrier-mediated Ferromagnetism in N Co-doped(Zn, Mn)O (1010) Thin Film <em>Q. Wang, Q. Sun, P. Jena, and Y. Kawazoe<\/em> Phys. Rev. B. 70, 052408 (2004)<\/li><li>Appearance of Bulk Properties in Tungsten Oxide Clusters <em>Q. Sun, B. K. Rao, P. Jena, D. Stolcic, G. Gantef\u00f6r, and A. W. Castleman<\/em> J. Chem. Phys. 121, 9417 (2004)<\/li><li>Electronic Structure and Bonding of Au on SiO<sub>2<\/sub>&nbsp;Cluster: A Nano-bullet for Tumor <em>Q.Sun, Q. Wang, B. K. Rao, and P. Jena<\/em> Phys. Rev. Lett. 93, 186803 (2004)<\/li><li>Antiferromagnetic Coupling Driven by Bond Length Contraction Near Ga<sub>1-x<\/sub>Mn<sub>x<\/sub>N Film Surface <em>Q. Wang, Q. Sun, P. Jena, and Y. Kawazoe<\/em> Phys. Rev. Lett. 93, 155501 (2004)<\/li><li>Chemisorption of Atomic and Molecular Oxygen on Au and Ag Cluster Anions: Discrimination of Different Isomers<br><em>Y. D. Kim, G. Gantef\u00f6r, Q. Sun, and P. Jena<\/em> Chem. Phys. Lett. 396, 69 (2004)<\/li><li>Experimental and Theoretical Studies of Inorganic Clusters M<sub>4<\/sub>X<sub>6<\/sub>( M = W, Mo; X = O,S) <em>Bertram, Y. D. Kim, G. Gantef\u00f6r, Q. Sun, P. Jena, J. Tamuliene, and G. Seifert<\/em> Chem. Phys. Lett. 396, 341 (2004)<\/li><li>Ferromagnetism in Cr-doped GaN: A First Principles Calculation <em>G. P. Das, B. K. Rao, and P. Jena<\/em> Phys. Rev. B. 69, 214422 (2004)<\/li><li>Binding of Butadiene Molecules Mediated by Ni Atom and Ni<sup>+<\/sup>&nbsp;Ion <em>A. K. Kandalam, B. K. Rao, P. Jena, and A. C. Lilly<\/em> J. Phys. Chem. A 108, 5234 (2004)<\/li><li>Magnetism and Energetics of Mn Doped ZnO (10-10) Thin Films <em>Q. Wang, Q. Sun, B. K. Rao, and P. Jena<\/em> Phys. Rev. B. 69, 233310 (2004)<\/li><li>First Principles Study of Magnetism in (1120) Zn<sub>1-x<\/sub>Mn<sub>x<\/sub>O Thin Film <em>Q. Wang and P. Jena<\/em> Appl. Phys. Lett. 84, 4170 (2004)<\/li><li>Geometry and Electronic Structure of V<sub>n<\/sub>(Bz)<sub>m<\/sub>&nbsp;Complexes <em>A. K. Kandalam, B. K. Rao, P. Jena, and R. Pandey<\/em> J. Chem. Phys. 120, 10414 (2004)<\/li><li>Interaction of Magic Gold Cluster with Si<sub>60<\/sub>&nbsp;Cage <em>Q. Sun, Q. Wang, Y. Kawazoe, and P. Jena<\/em> Eur. Phys. J.D. 29, 231 (2004)<\/li><li>Spectroscopic Signature of Magnetic Bistability in Mn<sub>2<\/sub>O<sup>\u2013<\/sup>&nbsp;Anion and its Implications for Piezomagnetism at the Nano-Scale <em>S. N. Khanna, P. Jena, W. \u2013J. Zheng, J. M. Nilles, and K. H. Bowen<\/em> Phys. Rev. B. 69, 144418 (2004)<\/li><li>Competition between Linear and Cyclic Structures in Mono-chromium Carbide Clusters: A Photoelectron Spectroscopy and Density Functional Study, <em>H. \u2013J. Zhai, L. \u2013S. Wang, P. Jena, G. L. Gutsev, and C. W. Bauschlicher, J<\/em>r. J. Chem. Phys. 120, 8996 (2004)<\/li><li>Effect of Sequential Oxidation on the Electronic Structure of Tungsten Clusters<em> Q. Sun, B. K. Rao, P. Jena, D. Stolcic, G. Gantef\u00f6r and Y. Kawazoe<\/em> Chem. Phys. Lett. 387, 29 (2004)<\/li><li>Interactions of Au Cluster Anions with Oxygen <em>Q. Sun, P. Jena, Y. D. Kim, M. Fischer and G. Gantef\u00f6r<\/em> J. Chem. Phys. 120, 6510 (2004)<\/li><li>Comment on \u201cFully Coordinated Silica Nanoclusters (SiO<sub>2<\/sub>)<em><sub>n<\/sub><\/em>Molecular Rings\u201d <em>Q. Sun, Q. Wang, and P. Jena<br><\/em>Phys. Rev. Lett. 92, 039601 (2004)<\/li><li>Soft Breakdown of an Insulating Nano-wire in an Electric Field <em>Q. Sun, Q. Wang, Y. Kawazoe, and P. Jena<\/em> Nanotechnology 15, 260 (2004)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2003<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Anomalous Behavior of Atomic Hydrogen Interacting with Au Clusters <em>S. Buckart, G. Gantefor, Y. D. Kim, and P. Jena<\/em> J. Am. Chem. Soc. 125, 14205 (2003)<\/li><li>Nitrogen Induced Magnetic Transition in Small Chromium Clusters <em>Q. Wang, Q. Sun, B. K. Rao, P. Jena, and Y. Kawazoe<\/em> J. Chem. Phys. 119, 7124 (2003)<\/li><li>Geometry and Energetics of Si60 Isomers, <em>Q. Sun Q. Wang, P. Jena, J. Z. Yu, and Y. Kawazoe<\/em> Science and Technology of Advanced Materials 4, 361 (2003)<\/li><li>Ferromagnetism in Mn Doped GaN: From Clusters to Crystals <em>G. P. Das, B. K. Rao, and P. Jena<\/em> Phys. Rev. B. 68, 035207 (2003)<\/li><li>Ferrimagnetism in Mn<sub>7<\/sub>&nbsp;cluster <em>S. N. Khanna, B.K. Rao, P. Jena, and M. Knickelbein<\/em> Chem. Phys. Lett. 378, 374 (2003)<\/li><li>First Principles Studies of Geometry and Energetics of Si<sub>36<\/sub>&nbsp;Cluster <em>Q. Sun, Q. Wang, P. Jena, S. Waterman, and Y. Kawazoe<\/em> Phys. Rev. A 67, 063201 (2003)<\/li><li>Stability and Magnetic Properties of Iron Atoms Encapsulated in Si Clusters <em>S. N. Khanna, B. K. Rao, P. Jena, P., S. K. Nayak<\/em> Chem. Phys. Lett. 373, 433 (2003)<\/li><li>Atomic Structure, Binding Energy, and Magnetic Properties of Iron Atoms Supported on a Polyatomatic Hydrocarbon <em>L. Senapati, S. K. Nayak, B.K. Rao, and P. Jena<\/em> J. Chem. Phys. 118, 8671 (2003)<\/li><li>Stabilization of Si<sub>60<\/sub>&nbsp;Cage Structure <em>Q. Sun, Q. Wang, P. Jena, B. K. Rao, and Y. Kawazoe<\/em> Phys. Rev. Lett. 90, 135503 (2003)<\/li><li>Direct Observation of Key Reaction Intermediates on Gold Clusters <em>Stolcic, M. Fischer, G. Gantefor, Y. C. Kim, Q. Sun, and P. Jena<\/em> J. Am. Chem. Soc. (Communications) 125, 2848 (2003)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2002<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Design of Heterostructure Peapod Using Magic Si Clusters <em>Q. Sun, Q. Wang, Y. Kawazoe, and P. Jena<\/em> Phys. Rev. B. 66 245425 (2002)<\/li><li>Giant Magnetic Moments of Nitrogen Stabilized Mn Clusters and its Relevance to Ferromagnetism in Mn Doped GaN <em>B. K. Rao and P. Jena<\/em> Phys. Rev. Lett. 89, 185504 (2002)<\/li><li>Electronic Structure of Sub-stoichiometric Fe-Al Intermetallics <em>G. P. Das, B. K. Rao, P. Jena, and S. C. Deevi<\/em> Phys. Rev. B. 66 184203 (2002)<\/li><li>Spectroscopy of Ni<sub>n<\/sub>(Benzene)<sub>m<\/sub>&nbsp;Anion Complexes <em>B. K. Rao and P. Jena<\/em> J. Chem. Phys. 117, 5234 (2002)<\/li><li>Magic Numbers in Metallo-Inorganic Clusters: Chromium Encapsulated in Silicon Cages <em>S. N. Khanna, B. K. Rao, and P. Jena<\/em> Phys. Rev. Lett. 89, 016803 (2002)<\/li><li>First Principles Calculations of Metal Stabilized Si<sub>20<\/sub>&nbsp;Cages <em>Q. Sun, Q. Wang, T. M. Briere, V. Kumar, Y. Kawazoe, and P. Jena<\/em> Phys. Rev. B. 65, 235417 (2002)<\/li><li>Electronic Signature of the Magicity and Ionic Bonding in Al<sub>13<\/sub>X (X = Li-K) Clusters <em>S. N. Khanna, B. K. Rao, and P. Jena<\/em> Phys. Rev. B. 65, 125105 (2002)<\/li><li>Caging of Ni clusters by Benzene Molecule and its Subsequent Loss of Magnetism <em>B. K. Rao and P. Jena<\/em> J. Chem. Phys. 116, 1343 (2002)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2001<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Electronic Structure of Chromium Oxide Molecules, CrO<sub>n<\/sub>&nbsp;and CrO<sub>n<\/sub><sup>\u2013<\/sup>(n = 1-5) from Photoelectron spectroscopy and ab initio calculations <em>G. L. Gutsev, P. Jena, H. Wu, and L. \u2013S. Wang<\/em> J. Chem. Phys. 115, 7935 (2001)<\/li><li>Relationship Between Photo-electron Spectroscopy and Magnetic Moment of Ni<sub>7<\/sub>&nbsp;Clusters <em>S. N. Khanna, M. Beltran, and P. Jena<\/em> Phys. Rev. B. 6423(23), (2001)<\/li><li>Effect of Atomic Relaxation on the Magnetic Moment of Fe, Co, and Ni Dimers Supported on Cu(001) <em>S. K. Nayak, P. Jena, V. Stepanyuk, and W. Hergert<\/em> J. Surface Science 491, 219 (2001)<\/li><li>Magnetic Excitations in Co<sub>2<\/sub>&nbsp;Dimer <em>G. L. Gutsev, S. N. Khanna, and P. Jena<\/em> Chem. Phys. Lett. 345, 481 (2001)<\/li><li>Electronic Structure of Sub-stoichiometric Iron-Aluminide Clusters <em>B. V. Reddy, A. C. Lilly, S. C. Deevi, and P. Jena<\/em> J. Phys. Condens. Matter. 13, 8363 (2001)<\/li><li>Structure and Magnetic Properties of Fe-Ni Clusters <em>B. K. Rao, S. Ramos de Debiaggi, and P. Jena<\/em> Phys. Rev. B. 64, 024418 (2001)<\/li><li>Energetics and Electronic Structure of Carbon Doped Aluminum Clusters <em>B. K. Rao and P. Jena<\/em> J. Chem. Phys. 115, 778 (2001)<\/li><li>Geometry, Electronic Structure and Energetics of Copper Doped Aluminum Clusters <em>S. N. Khanna, C. Ashman, B. K. Rao, and P. Jena<\/em> J. Chem. Phys. 114, 9792 (2001)<\/li><li>Electronic Structure and Chemical Bonding of 3d-metal Dimers ScX, X = Sc to Zn. <em>G. L. Gutsev, P. Jena, B. K. Rao, and S. N. Khanna<\/em> J. Chem. Phys. 114, 10738 (2001)<\/li><li>Electronic Structure and Properties of Transition Metal Benzene Complexes <em>R. Pandey, B. K. Rao, P. Jena, M. A. Blanco<\/em> J. Am. Chem. Soc. 123, 3799 (2001)<\/li><li>Magnetic Moment and Photo-detachment Spectroscopy of Ni<sub>5<\/sub>&nbsp;Clusters <em>S. N. Khanna and P. Jena<\/em> Chem. Phys. Lett. 336, 467 (2001)<\/li><li>AlH<sub>3<\/sub>&nbsp;and Al<sub>2<\/sub>H<sub>6<\/sub>: Magic Clusters with Unmagical Properties <em>B. K. Rao, P. Jena, S. Burkart, G. Gantef\u00f6r, and G. Seifert<\/em> Phys. Rev. Lett. 86, 692 (2001)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">2000<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Experimental and Theoretical Study of Photoelectron Spectra of MnO<sub>x<\/sub><sup>\u2013<\/sup>&nbsp;(X = 1-3) Clusters <em>G. L. Gutsev, B. K. Rao, P. Jena, Li Xi, and L. \u2013S. Wang<\/em> J. Chem. Phys. 112, 1473 (2000)<\/li><li>Systematic Study of Oxo, Peroxo, and Superoxo Isomers of 3d-metal Dioxides and their Anions <em>G. L. Gutsev, B. K. Rao, and P. Jena<\/em> J. Phys. Chem. A. 104, 11961 (2000)<\/li><li>Electronic Structure and Transport Properties of Fe-Al Alloys <em>B. V. Reddy, P. Jena, and S. C. Deevi<\/em> Intermetallics 8, 1197 (2000)<\/li><li>Isomers of Al<sub>13<\/sub>&nbsp;Cluster and Their Interaction with Alkali Atoms <em>B. K. Rao, S. N. Khanna, and P. Jena<\/em> Phys. Rev. B 62, 4666 (2000)<\/li><li>Unambiguous Assignment of the Ground State of a Nearly Degenerate Cluster <em>G. L. Gutsev, S. N. Khanna, and P. Jena<\/em> Phys. Rev. B. 62, 1604 (2000)<\/li><li>Alkalization of Aluminum Clusters <em>B. K. Rao and P. Jena<\/em> J. Chem. Phys. 113, 1508 (2000)<\/li><li>Electronic Structure of 3d-metal Monoxide Anions G<em>. L. Gutsev, B. K. Rao, and P. Jena<\/em> J. Phys. Chem. A 104, 5374 (2000)<\/li><li>Unique Magnetic Signature of Transition Metal Atoms Supported on Benzene <em>R. Pandey, B. K. Rao, P. Jena, and J. M. Newsam<\/em> Chem. Phys. Lett. 321, 142 (2000)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1999<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Isomerism and Novel Magnetic Order in Mn<sub>13<\/sub>&nbsp;Cluster <em>S. K. Nayak, M. Nooijen, and P. Jena<\/em> J. Phys. Chem. 103, 9853 (1999)<\/li><li>Structure and Magnetic Ordering in Cr<sub>8<\/sub>&nbsp;and Cr<sub>13<\/sub>&nbsp;Clusters <em>B. V. Reddy, S. N. Khanna, and P. Jena<\/em> Phys. Rev. B. 60, 15597 (1999)<\/li><li>On the origin of the Unusual Stability of MnO<sub>4<\/sub> <em>G. L. Gutsev, B. K. Rao, P. Jena, X. Li, and L. \u2013S. Wang<\/em> Chem. Phys. Lett.312, 598 (1999)<\/li><li>A Search for \u201cQuadrupole Bound\u201d Anions <em>G. L. Gutsev, P. Jena, and R. J. Bartlett<\/em> J. Chem. Phys., 111, 504 (1999)<\/li><li>Photodecomposition of MnO<sub>4<\/sub><sup>\u2013<\/sup>: A Theoretical Study <em>G. L. Gutsev, B. K. Rao, and P. Jena<\/em> J. Phys. Chem. A. 103, 10819 (1999)<\/li><li>Structure, Stability and Magnetic Properties of FeO<sub>n<\/sub><sup>\u2013<\/sup>&nbsp;(n=1-4) Clusters <em>G. L. Gutsev, S. N. Khanna, B. K. Rao, and P. Jena<\/em> J. Phys. Chem. 103, 5812 (1999)<\/li><li>Evolution of the Electronic Structure and Properties of Neutral and Charged Aluminum Clusters: A Comprehensive Analysis <em>B. K. Rao and P. Jena<\/em> J. Chem. Phys. 111, 1890 (1999)<\/li><li>FeO<sub>4<\/sub>: A Unique Example of Closed Shell Cluster Mimicking a Super-halogen <em>G. L. Gutsev, S. N. Khanna, B. K. Rao, and P. Jena<\/em> Phys. Rev. A. 59, 3681 (1999)<\/li><li>Structure and Stability of Al<sub>X<\/sub>&nbsp;and Al<sub>X<\/sub><sup>\u2013<\/sup>&nbsp;Species <em>G. L. Gutsev, P. Jena, and R. J. Bartlett<\/em> J. Chem. Phys.110, 2928 (1999)<\/li><li>Observation of Spin-protected High Energy Isomer of Al<sub>4<\/sub>N<sup>\u2013<\/sup>&nbsp;Cluster <em>S. K. Nayak, B. K. Rao, P. Jena, and L. \u2013S. Wang<br><\/em>Chem. Phys. Lett. 301, 379 (1999)<\/li><li>Electronic Structure and Magnetism of Rh<sub>n<\/sub>&nbsp;(n=2-13) Clusters <em>B. V. Reddy, S. K. Nayak, S. N. Khanna, B. K. Rao, and P. Jena<\/em> Phys. Rev. B. 59, 5214 (1999)<\/li><li>Atomic Structure, Stability, and Magnetic Properties of Small MnO Clusters <em>S. K. Nayak and P. Jena<\/em> J. Am. Chem. Soc. 121, 644 (1999)<\/li><li>Thermodynamical Stability of CH<sub>3<\/sub>ONO and CH<sub>3<\/sub>ONO<sup>\u2013<\/sup>: A Coupled Cluster and Hartree-Fock-Density-Functional-Theory Study <em>G. L. Gutsev, P. Jena, and R. J. Bartlett<\/em> J. Chem. Phys. 110, 403 (1999)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1998<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li><\/li><\/ul>\n\n\n\n<ul class=\"wp-block-list\"><li>Thermodynamics of Ni Clusters <em>S. K. Nayak, S. N. Khanna, B. K. Rao, and P. Jena<\/em> J. Phys. Chem., 10, 10853 (1998)<\/li><li>Optically induced Magnetism in Cobalt Iron-Cyanide <em>G. L. Gutsev, B. V. Reddy, S. N. Khanna, B. K. Rao, and P. Jena<\/em> Phys. Rev. B, 58, 14131 (1998)<\/li><li>Two Thermodynamically Stable States in SiO- and PN <em>G. L. Gutsev, P. Jena, and R. J. Bartlett<\/em> Phys. Rev. A. 58, 4972 (1998)<\/li><li>Equilibrium Geometries, Electronic Structure, and Magnetic Properties of Small Mn Clusters <em>S. K. Nayak, B. K. Rao, and P. Jena<\/em> J. Phys. Chem. 10, 10863 (1998)<\/li><li>Chemically Induced Magnetic Transition in Transition Metal Systems <em>S. E. Weber, B. V. Reddy, B. K. Rao, and P. Jena<\/em> Chem. Phys. Lett. 295, 175 (1998)<\/li><li>Giant Magnetic Moments and Magnetic Bistability of Stoichiometric MnO Clusters <em>S. K. Nayak and P. Jena<\/em> Phys. Rev. Lett. 81, 2970 (1998)<\/li><li>Structure and Stability of BF<sub>3<\/sub>*F and AlF<sub>3<\/sub>*F Superhalogens <em>G. L. Gutsev, P. Jena, and R. J. Bartlett<\/em> Chem. Phys. Lett. 292, 289 (1998)<\/li><li>Electric Quadropole Moments and Electron Affinities of Atoms from H to Cl: A Coupled Cluster Study <em>G. L. Gutsev, P. Jena, and R. J. Bartlett<\/em> Chem. Phys. Lett. 291, 547 (1998)<\/li><li>Atomic and Electronic Structure of Neutral and Charged Si<sub>n<\/sub>O<sub>m<\/sub>&nbsp;Clusters <em>S. K. Nayak, B. K. Rao, S. N. Khanna, and P. Jena<\/em> J. Chem. Phys. 109, 1245 (1998)<\/li><li>Anomalous Magnetism of Small Mn Clusters <em>S. K. Nayak and P. Jena<\/em> Chem. Phys. Lett. 289, 473 (1998)<\/li><li>Signature of Crystalline Order in Ultra-small Metal-oxide Clusters <em>B. V. Reddy and P. Jena<\/em> Chem. Phys. Lett. 288, 253 (1998)<\/li><li>Physics of Ni Clusters: II. Electronic Structure and Magnetic Properties <em>B. V. Reddy, S. K. Nayak, S. N. Khanna, B. K. Rao, and P. Jena<\/em> J. Phys. Chem. 102, 1748 (1998)<\/li><li>Evolution of Bonding in AlnN Clusters: A Transition from Non-metallic to Metallic Character <em>S. K. Nayak, S. N. Khanna, and P. Jena<\/em> Phys. Rev. B 57, 3787 (1998)<\/li><li>Dynamics and Instabilities near the Glass Transition: From Clusters to Crystals <em>S. K. Nayak, P. Jena, K. D. Ball, S. B. Berry<\/em> J. Chem. Phys. 108, 234 (1998)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1997<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Isomerism of Ni Cluster Anions and its Role on Photodetachment Spectroscopy <em>S. E. Weber and P. Jena<\/em> Chem. Phys. Lett. 281, 401 (1997)<\/li><li>Magnetism of Free and Supported Vanadium Clusters <em>S. E. Weber, B. K. Rao, P. Jena, W. Hergert, V. S. Stepanyuk, K. Wildberger, R. Zeller, and P. H. Dederichs<\/em> J. Phys. Condensed Matter 9, 10739 (1997)<\/li><li>Relationship Between Magnetism, Topology, and Reactivity of Rh Clusters <em>S. K. Nayak, S. E. Weber, P. Jena, K. Wildberger, R. Zeller, P. H. Dederichs, V. S. Stepanyuk, and W. Hergert<\/em> Phys. Rev. B 56, 8849 (1997)<\/li><li>(BAl<sub>12<\/sub>)Cs: A Cluster Assembled Solid <em>C. Ashman, S. N. Khanna, F. Liu, P. Jena, T. Kaplan, and M. Mostoller<\/em> Phys. Rev. B 55, 15868 (1997)<\/li><li>Magic Numbers in Supported Metal Clusters <em>S. K. Nayak, P. Jena, V. S. Stepanyuk, W. Hergert, and K. Wildberger<\/em> Phys. Rev. B., 56, 6952 (1997)<\/li><li>Magnetic Bistability of Supported Mn Clusters <em>V. S. Stepanyuk, W. Hergert, S. K. Nayak, and P. Jena<\/em> Surf. Sci. Lett. 384, L892 (1997)<\/li><li>Atomic and Electronic Structure of Neutral and Charged Boron and Boron-Rich Clusters <em>J. Niu, B. K. Rao, and P. Jena<\/em> J. Chem. Phys., 107, 132 (1997)<\/li><li>Electronic Structure and Binding Energies of Hydrogen-decorated Vacancies in Ni <em>H. Zheng, B. K. Rao, S. N. Khanna, and P. Jena<\/em> Phys. Rev. B., 55. 4174 (1997)<\/li><li>Physics of Ni Clusters: Energetics and Equilibrium Geometries <em>S. K. Nayak, S. N. Khanna, B. K. Rao, and P. Jena<\/em> J. Phys. Chem., 101, 1072 (1997)<\/li><li>Electronic Structure of Light Metal Hydrides <em>P. K. Khowash, B. K. Rao, T. McMullen, and P. Jena<\/em> Phys. Rev. B. 55, 1454 (1997)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1996<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Equilibrium Structure and Bonding of Small Iron-Carbon Clusters <em>B. Nash, B. K. Rao, and P. Jena<\/em> J. Chem. Phys. 105, 11020 (1996)<\/li><li>Atomic structure of Nb Cluster Isomers and their Role on Reactivity <em>S. K. Nayak, S. N. Khanna, B. K. Rao, and P. Jena<\/em> Chem. Phys. Lett., 256 588 (1996)<\/li><li>Evidence for a New Class of Solids: First Principles Study of K(Al<sub>13<\/sub>) <em>Liu, M. Mostoller, T. Kaplan, S. N. Khanna, and P. Jena<\/em> Chem. Phys. Lett., 248, 213 (1996)<\/li><li>Structure and Properties of Ni<sub>7<\/sub>&nbsp;Isomers <em>S. K. Nayak, B. V. Reddy, S. N. Khanna, B. K. Rao, and P. Jena<\/em> Chem. Phys. Lett, 253 390 (1996)<\/li><li>Anomalous Spectroscopy of Li<sub>4<\/sub>&nbsp;Clusters <em>B. K. Rao, P. Jena, and A. K. Ray<\/em> Phys. Rev. Lett. 76, 2878 (1996)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1995<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Quantum Diffusion of Muonium in Alkali Halides <em>T. McMullen, J. Meng, J. M. Vail, and P. Jena<\/em> Phys. Rev. B. 51, 15879 (1995)<\/li><li>Atomic Clusters: Building Blocks for a Class of Solids<em> S. N. Khanna and P. Jena<\/em> Phys. Rev. B. 51, 13705 (1995)<\/li><li>Interaction of H<sub>2<\/sub>&nbsp;and He with Metal Atoms, Clusters and Ions <em>J. Niu, B. K. Rao, P. Jena, and M. Manninen<\/em> Phys. Rev. B. 51, 4475 (1995)<\/li><li>Reverse Isotope Effect on the Superconductivity of PdH, PdD, and PdT. <em>M. Yussouff, B. K. Rao, and P. Jena<\/em> Sol. State. Commun. 94, 549 (1995)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1994<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Atomic Clusters on Surfaces: Interaction, Structure, and Stability <em>A. Antonelli, S. N. Khanna, and P. Jena<\/em> Brazillian J. Phys. 24, 948 (1994)<\/li><li>The Origin of Anomalous Bond Dissociation Energies of V<sup>+<\/sup>(H<sub>2<\/sub>)<sub>n<\/sub>&nbsp;Clusters <em>J. Niu, B. K. Rao, S. N. Khanna, and P. Jena<\/em> Chem. Phys. Lett. 230, 299 (1994)<\/li><li>Magnetic Properties of Transition Metal Superlattices <em>B. V. Reddy, S. N. Khanna, P. Jena, M. R. Press, and S. Jaswal<\/em> J. Mas. Mag. Res., 130, 255 (1994)<\/li><li>Designing Ionic Solids from Metallic Clusters <em>S. N. Khanna and P. Jena<\/em> Chem. Phys. Lett., 219, 479 (1994)<\/li><li>Reactivity of Hydrogen with Open and Closed Shell Metal Clusters <em>S. N. Khanna and P. Jena<\/em> Chem. Phys. Lett. 218, 383 (1994)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1993<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Thermal Stability of Supported Metal Clusters <em>A. Antonelli, S. N. Khanna, and P. Jena<\/em> Phys. Rev. B. 48, 8263 (1993)<\/li><li>Interplanar Relaxation at the (0001) surface of Be <em>A. Antonelli, S. N. Khanna, and P. Jena<\/em> Surf. Sci. 289, L614 (1993)<\/li><li>Stability of Clusters in Two Dimensions <em>A. K. Ray, B. K. Rao, and P. Jena<\/em> Phys. Rev. B 48, 14702 (1993)<\/li><li>Magnetism of AlMn Quasicrystals <em>Liu, S. N. Khanna, L. Magaud, P. Jena, v. de Coulon, F. Reuse, S. S. Jaswal, X. G. He, and F. Cyrot-Lackmann<\/em> Phys. Rev. B. 48, 1295 (1993)<\/li><li>Band Structures of Solids Composed of Metal Clusters <em>M. Manninen, Mansikka-aho, S. N. Khanna, and P. Jena<\/em> Solid St. Commun. 85, 11 (1993)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1992<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Clusters with Novel Propertities <em>P. Jena, S. N. Khanna, and B. K. Rao<\/em> Int. J. Mod. Phys. B6, 3657 (1992)<\/li><li>Electronic, Magnetic, and Geometric Structure of Metallo-carbohedrenes <em>B. V. Reddy, S. N. Khanna, and P. Jena<\/em> Science 258, 1640, (1992)<\/li><li>On Assembling Crystals From Clusters <em>S. N. Khanna and P. Jena<\/em> Phys. Rev. Lett. 69, 1664 (1992)<\/li><li>Optical Resonances in Bimetallic Clusters and Their Relation to Electronic Structure <em>C. Yannouleas, P. Jena, and S. N. Khanna<\/em> Phys. Rev. B46, 9751 (1992)<\/li><li>Comment on \u201cPatterns and Barriers for Fission of Charged Small Metal Clusters\u201d <em>P. Jena, S. N. Khanna, and C. Yannouleas<\/em> Phys. Rev. Lett. 69, 1471 (1992)<\/li><li>Thermal Stability and Structural Transition in Be Micro-Clusters <em>Z. Cai, S. D. Mahanti, A. Antonelli, S. N. Khanna, and P. Jena<\/em> Phys. Rev. B. 46, 7841 (1992)<\/li><li>Hydrogen Uptake by an Alkali Metal Ion <em>B. K. Rao and P. Jena<\/em> Euro. Phys. Lett. 20, 307 (1992)<\/li><li>Binding of Hydrogen Molecules by a Transition Metal Ion <em>J. Niu, B. K. Rao, and P. Jena<\/em> Phys. Rev. Lett. 68, 2277 (1992)<\/li><li>Role of Excess Electrons on the Stability of Cluster Hydrides <em>B. K. Rao, S. N. Khanna, and P. Jena<\/em> Phys. Rev. B. 45, 13 631 (1992)<\/li><li>Novel phenomena in charged clusters<em> S. N. Khanna and P. Jena<\/em> Nanostructured Materials 1, 137 (1992)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1991<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Simulation of Muonium Quantum Diffusion Including Self-Consistent Electronic Structure in Alkali Halides <em>J. M. Vail, T. McMullen, J. Meng, and P. Jena<\/em> Radiation Effects in Solids, 119-121, 593, (1991)<\/li><li>Limitation on the success of the Jellium Model for Metal Clusters <em>L. Magaud, S. N. Khanna, and P. Jena<\/em> Chem. Phys. Lett. 183, 333 (1991)<\/li><li>Electronic Structure of LiMgH<sub>3<\/sub>&nbsp;Class of Compounds. I. Cluster Calculations <em>Y. Li, B. K. Rao, T. McMullen, P. Jena, and P. Khowash<\/em> Phys. Rev. B. 44, 6030 (1991)<\/li><li>Screening of a Positive Muon by a Semion Gas <em>T. McMullen, P. Jena, and S. N. Khanna<\/em> Int. J. Mod. Phys. 5, 1579 (1991)<\/li><li>Energetics and electronic structure of hydrogenated clusters <em>P. Jena, B. K. Rao, and S. N. Khanna<\/em> J. Less Common Metals 172-174, 387 (1991)<\/li><li>Theory of hydrogen pairing in metals <em>S. E. Weber, F. Liu, S. N. Khanna, B. K. Rao, and P. Jena<\/em> J. Less Common Metals 172-174, 485 (1991)<\/li><li>Positron trapping at defects in copper oxide superconductors <em>T. McMullen, P. Jena, S. N. Khanna, Y. Li, and K. O. Jensen<\/em> Phys. Rev. B 43, 10422 (1991)<\/li><li>Magnetism of Small Vanadium Clusters <em>F. Liu, S. N. Khanna, and P. Jena<\/em> Phys. Rev. B 43, 8179 (1991)<\/li><li>Geometries and Binding Energies of Small Be Clusters Using Various Levels of Approximations for Exchange and Correlation: A Comparative Study <em>B. K. Rao, S. N. Khanna, J. Meng, and P. Jena<\/em> Z. Phys. D 18, 171 (1991)<\/li><li>Electronic Shell Structure and the crystal field splitting in simple metal clusters <em>M. Manninen and P. Jena<\/em> Euro. Phys. Lett. 14, 643 (1991)<\/li><li>Ferromagnetism in small clusters <em>J. Merikoski, J. Timonen, M. Manninen, and P. Jena<\/em> Phys. Rev. Lett. 66, 938 (1991)<\/li><li>Energetics and electronic structure of hydrogenated metal clusters <em>B. K. Rao, S. N. Khanna, and P. Jena<\/em> Phys. Rev. B 43, 1416 (1991)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1990<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Molecular view of the interfacial adhesion in aluminum-silicon carbide metal-matrix composites <em>B. K. Rao and P. Jena<\/em> Appl. Phys. Lett. 57, 2308 (1990)<\/li><li>Hole Trapping in Li<sub>x<\/sub>Ni<sub>1-x<\/sub>O <em>J. Meng, J.M. Vail, and P. Jena<\/em> J. Phys. Condensed Matter 2, 10371 (1990)<\/li><li>Liu et. al. Reply <em>F. Liu, L. Feng, M.S.S. Challa, S. N. Khanna, and P. Jena<\/em> Phys. Rev. Lett. 65, 1169 (1990)<\/li><li>Reaction Induced Excitations of Clusters, <em>P. Jena, S. N. Khanna, and B. K. Rao<\/em> Chem. Phys. Lett. 171, 439 (1990)<\/li><li>Quantum Size Effect on the Magnetism of Finite Systems <em>F. Liu, S. N. Khanna, and P. Jena<\/em> Phys. Rev. B 42, 976 (1990)<\/li><li>Energetics, electronic structure, and positron annihilation studies of carbon-vacancy complexes in Fe <em>M.R. Press, S. N. Khanna, P. Jena, and M. J. Puska<\/em> Z. Phys. B81, 281 (1990)<\/li><li>Theoretical Study of Muon Induced Soliton in Polyacetylene <em>B. K. Rao, P. Jena, and J.A. Darsey<\/em> Phys. Rev. B 42, 3052 (1990)<\/li><li>Charge State Stability of Ni and Cu Impurities in MgO <em>J. Meng, J.M. Vail, A.M. Stoneham, and P. Jena<\/em> Phys. Rev. B 42, 1156 (1990)<\/li><li>Effect of Size and Dimensionality on the Magnetic Moment of Transition Metals <em>F. Liu, L. Feng, S. N. Khanna, and P. Jena<\/em> J. Appl. Phys. 67, 4484 (1990)<\/li><li>Ab-initio tight binding theory for the electronic structure <em>F. Liu, S. N. Khanna, and P. Jena<\/em> J. Non Crystalline Solids 117\/118, 297 (1990)<\/li><li>Metastability of Doubly Charged Au Dimer <em>Li Yi, S. N. Khanna, and P. Jena<\/em> Phys. Rev. Lett. 64, 1188 (1990)<\/li><li>Energetics and electronic structure of In on Cu (l00) surface <em>Li Yi, M.R. Press, S. N. Khanna, P. Jena, and M. Yussouff<\/em><br>Phys. Rev. B 41, 4930 (1990)<\/li><li>Nature of short range interaction of deuterium atoms in Pd <em>F. Liu, B.K Rao, and P.Jena<\/em> Solid St. Commun. 72, 891 (1990)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1989<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Theory of Hydrogen Pairing in Yttrium<br><em>F. Liu, M.S.S. Challa, S. N. Khanna, and P. Jena<\/em><br>Phys. Rev. Lett. 63, 1396 (1989)<\/li><li>Self-consistent phonon approach to thermal vibrations in model small cluster<br><em>S. Shimamura, S. N. Khanna, and P. Jena<\/em><br>Phys. Rev. B 40, 2459 (1989)<\/li><li>Magnetism and Local Order: II. Self-consistent cluster calculations<br><em>M.R. Press, S. N. Khanna, and P. Jena<\/em><br>Phys. Rev. B 40, 399 (1989)<\/li><li>Magnetism and local order: Ab-initio tightbinding theory<br><em>F. Liu, M.R. Press, S. N. Khanna, and P. Jena<\/em><br>Phys. Rev. B 39, 69l4 (l989)<\/li><li>Charge exchange reactions in metal clusters: Role of magic numbers<br><em>S. N. Khanna, P. Jena, and B. K. Rao<\/em><br>Phys. Rev. B 40, 966 (1989)<\/li><li>Magnetism and local order<br><em>F. Liu, M.R. Press, S. N. Khanna, and P. Jena<\/em><br>Z. Phys. D12, 361 (1989)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1988<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Quantum chemical study of adhesion at the Al\/SiC interface<br><em>S. Li, R.J. Arsenault, and P. Jena<\/em><br>J. Appl. Phys. 64, 6246 (l988)<\/li><li>Theoretical study of the geometry of Mn<sub>5<\/sub><br><em>D. D. Shillady, P. Jena, B. K. Rao, and M.R. Press<\/em><br>Int. J. Quant. Chem. Symposium 22, 23l (l988)<\/li><li>Electron localization in charged metal clusters<br><em>B. K. Rao and P. Jena<\/em><br>Int. J. Quant. Chem. Symposium 22, 287 (l988)<\/li><li>Simple theory of the electronic structure: Cluster to crystals<br><em>L. Feng, M.R. Press, S. N. Khanna, and P. Jena<\/em><br>Phys. Rev. B 38, 5760 (l988)<\/li><li>Electronic structure of LiBeH<sub>3<\/sub>.<br><em>M.R. Press, B.K. Rao, and P. Jena<\/em><br>Phys. Rev. B 38, 2380 (1988)<\/li><li>Electronic structure and geometries of hetero-atomic clusters<br><em>B. K. Rao and P. Jena<\/em><br>Phys. Rev. B 37, 2867 (1988)<\/li><li>Atomic relaxations around vacancies and voids in molybdenum and their effects on<br>trapped positron lifetime<br><em>S. N. Khanna, B. K. Rao, P. Jena, and M. J. Puska<\/em><br>Phys. Rev. B 37, 6 (1988)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1987<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Stability of doubly charged transition metal dimmers<br><em>L. Feng, M.R. Press, S. N. Khanna, and P. Jena<\/em><br>Phys. Rev. Lett. 59, 2562 (l987)<\/li><li>Electronic structure, magnetic behavior, and stability of NiP<br><em>M.R. Press, S. N. Khanna, and P. Jena<\/em><br>Phys. Rev. B 36, 5446 (1987)<\/li><li>Hydrogen decoration of In-vacancy complexes in Ni<br><em>M. J. Puska, P. Jena, and R. M. Nieminen<\/em><br>Phys. Rev. B 35, 6059 (1987).<\/li><li>Spontaneous fragmentation of multiply charged clusters<br><em>B. K. Rao, P. Jena, M. Manninen, and R. M. Nieminen<\/em><br>Phys. Rev. Lett. 58, 1188 (1987)<\/li><li>Evolution of the electronic and structural properties of micro-clusters<br><em>B. K. Rao, S. N. Khanna, and P. Jena<\/em><br>Phys. Rev. B 36, 953 (1987)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1986<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Structural and electronic properties of compound metal clusters<br><em>B. K. Rao, S. N. Khanna, and P. Jena<\/em><br>Z. Phys. D 3, 219 (1986)<\/li><li>Fragmentation channels and their relationship to magic number studies of micro clusters<br><em>P. Jena, B. K. Rao, and R.M. Nieminen<\/em><br>Solid St. Commun. 59, 509 (1986)<\/li><li>Abinitio studies of the electronic structure of micro-clusters<br><em>B. K. Rao, S. N. Khanna, and P. Jena<\/em><br>Ultra-microscopy 20, 51 (1986)<\/li><li>Equilibrium geometries, magic numbers, and electronic structure of carbon clusters<br><em>B. K. Rao, S. N. Khanna, and P. Jena<\/em><br>Solid St. Commun. 58, 53 (1986)<\/li><li>Molecular cluster calculations of the electronic structure of lithium hydrides<br><em>B. K. Rao and P. Jena<\/em><br>J. Phys. C 19, 5167 (1986)<\/li><li>Modelling of metal clusters as fragments of crystalline solids<br><em>B. K. Rao and P. Jena<\/em><br>J. Phys. F. 16, 461 (1986)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1985<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Equilibrium geometries of small metal clusters and their relationship to crystalline<br>structure<br><em>B. K. Rao, S. N. Khanna, and P. Jena<\/em><br>Solid St. Commun. 56, 731 (1985)<\/li><li>Electronically driven magnetic transition and dimensionality cross-over in Li<sub>4<\/sub>&nbsp;cluster<br><em>B. K. Rao, S. N. Khanna, and P. Jena<\/em><br>Chem. Phys. Lett. 121, 202 (1985)<\/li><li>Physics of small metal clusters: topology, magnetism, and electronic structure<br><em>B. K. Rao and P. Jena<\/em><br>Phys. Rev. B 32, 2058 (1985)<\/li><li>Relationship between topological and magnetic order in small metal clusters<br><em>B. K. Rao, P. Jena, and M. Manninen<\/em><br>Phys. Rev. B 32, 477 (1985)<\/li><li>Hartree-Fock interaction between a helium atom and lithium metal: A test of the effective<br>medium theory<br><em>B. K. Rao, P. Jena, D. D. Shillady, A. Hinterman, and M. Manninen<\/em><br>Solid St. Commun. 55, 725 (1985)<\/li><li>Role of elastic and electronic interactions in trapping of hydrogen by impurities in<br>transition metals<br><em>P. Jena, R. M. Nieminen, M. J. Puska, and M. Manninen<\/em><br>Phys. Rev. B 31, 7612 (1985)<\/li><li>Nuclear quadrupole interaction due to point defects in aluminum \u2013 effect of host lattice<br>structure<br><em>M. J. Ponnambalam and P. Jena<\/em><br>Phys. Rev. B 31, 5680 (1985)<\/li><li>On the Switendick Criterion for Stable Hydrides<br><em>B. K. Rao and P. Jena<\/em><br>Phys. Rev. B 31, 6726 (1985)<\/li><li>Positron annihilation in helium and krypton decorated micro voids in fcc metals<br><em>P. Jena and B. K. Rao<\/em><br>Phys. Rev. B 31, 5634 (1985)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1984<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Theory of fractional Knight shift in liquid binary alloys<br><em>P. Jena, G. B. Taggart, and B. K. Rao<\/em><br>Phys. Rev. B 30, 6826 (1984)<\/li><li>Effect of symmetry breaking on hydrogen site preference in small metal clusters<br><em>B. K. Rao, P. Jena, and M. Manninen<\/em><br>Phys. Rev. Lett. 53, 2300 (1984)<\/li><li>Structural properties of micro-crystallites<br><em>B. K. Rao, P. Jena, and D. D. Shillady<\/em><br>Phys. Rev. B 30, 7293 (1984)<\/li><li>Effect of crystal potential on electric field gradient calculations due to impurities in cubic<br>metals<br><em>M. J. Ponnambalam and P. Jena<\/em><br>Solid St. Commun. 52, 411 (1984)<\/li><li>Charge densities, interionic potentials, and phonon frequencies in Al<br><em>P. Jena, D. Esterling, and M. Manninen<\/em><br>J. Phys. F. 14, 2017 (1984)<\/li><li>Electronically induced trapping of hydrogen by impurities in niobium<br><em>M. Manninen, M. J. Puska, R. M. Nieminen, and P. Jena<\/em><br>Phys. Rev. B 30, 1065 (1984)<\/li><li>Effect of zero-point motion on the superconducting transition temperature of PdH(D)<br><em>P. Jena, J. Jones, and R. M. Nieminen<\/em><br>Phys. Rev. B 28, 4140 (1984)<\/li><li>Distribution of electric field gradients around impurities in Al<br><em>M. J. Ponnambalam and P. Jena<\/em><br>Hyperfine Int. 20, 65 (1984)<\/li><li>Muonic states in uniaxially strained iron<br><em>P. Jena, M. Manninen, R. M. Nieminen, and M. J. Puska<\/em><br>Phys. Rev. B 29, 4170 (1984)<\/li><li>Cluster calculations of the interaction of hydrogen with lattice defects in Li<br><em>D. Shillady and P. Jena<\/em><br>Hyperfine Int. 17-19, 247 (1984)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1983<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Evidence of magnetically induced electronic and phonon anomalies in cubic Pd<sub>2<\/sub>MnSn<br><em>K. K. Wang, P. Boolchand, J. Scanlon, and P. Jena<\/em><br>J. Phys. F. 13, 1547 (1983)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1982<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Positron annihilation as a probe for impurities trapped by vacancy clusters<br><em>P. Jena and M. J. Ponnambalam<\/em><br>Phys. Rev. B 26, 5264 (1982)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1981<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Ab-initio calculation of interionic potentials and electronic properties of a simple metal-A1<br><em>M. Manninen, P. Jena, R. Nieminen, and J. K. Lee<\/em><br>Phys. Rev. B 24, 7057 (1981)<\/li><li>Positron annihilation in metal vacancy \u2013 hydrogen complexes<br><em>P. Jena, M. J. Ponnambalam, and M. Manninen<\/em><br>Phys. Rev. B 24, 2884 (1981)<\/li><li>Screening of an atomic impurity in electron liquid<br><em>M. P. Das, P. Jena, and M. J. Ponnambalam<\/em><br>J. Phys. Soc. 50, No. 7 (1981)<\/li><li>Theory of electric field gradient due to a point defect in a cubic metal<br><em>M. J. Ponnambalam and P. Jena<\/em><br>Phys. Rev. Lett. 46, 610 (1981)<\/li><li>Abinitio calculation of the temperature dependence of electric field gradient in Be<br><em>J. Rath and P. Jena<\/em><br>Phys. Rev. B 23, 3823 (1981)<\/li><li>Theory of impurity hyperfine field systematics in ferromagnetic hosts<br><em>P. Jena and M. Manninen<\/em><br>Hyperfine Int. 9, 405 (1981)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1980<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Volume dependence of the magnetic properties of alkali metals<br><em>M. Manninen and P. Jena<\/em><br>J. Phys. F. 10, 1567 (1980)<\/li><li>Temperature dependence of impurity resistivity due to hydrogen in metals<br><em>M. Manninen and P. Jena<\/em><br>Solid St. Commun. 34, 179 (1980)<\/li><li>Self-consistent calculation of hyperfine fields at impurity sites in ferromagnetic hosts<br><em>M. Manninen and P. Jena<\/em><br>Phys. Rev. B 22, 2411 (1980)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1979<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Model of electronic structure of hydrogen in metals. Pd-H<br><em>P. Jena, F.Y. Fradin and D.E. Ellis<\/em><br>Phys. Rev. B 20, 3543 (1979)<\/li><li>Hyperfine field distribution in Fe3Si1-xAR alloys and a theoretical interpretation<br><em>T. Burch, K. Raj, P. Jena, V. Niculescu, J.I. Budnick and W.B. Muir<\/em><br>Phys. Rev. B 19, 2933 (1979)<\/li><li>Effect of zero-point motion on the hyperfine field at an interstitial positive muon site in<br>ferromagnetic Ni<br><em>J. Rath, M. Manninen, P. Jena and C.S. Wang<\/em><br>Solid St. Commun. 31, 1003 (1979)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1978<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Electric field gradient at Cu nuclei due to an interstitial positive muon<br><em>P. Jena, S.G. Das and K.S. Singwi<\/em><br>Phys. Rev. Lett. 40, 264 (1978)<\/li><li>Systematics in the Knight shift of rare-earth monopnictides<br><em>P. Jena and D.J Lam<\/em><br>Phys. Rev. B 17, 1 (1978)<\/li><li>Selfconsistent screening of a positive muon in a spin-polarized electron gas<br><em>P. Jena, K.S. Singwi and R. Nieminen<\/em><br>Phys. Rev. B 17, 30l (1978)<\/li><li>Isotope effect on the electronic spin density of PdH superconductor<br><em>P. Jena, C. L. Wiley and F.Y. Fradin<\/em><br>Phys. Rev. Lett. 40, 578 (1978)<\/li><li>Temperature dependence of nuclear quadrupole interaction in Mg<br><em>P. Jena<\/em><br>Phys. Rev. B 17, 1046 (1978)<\/li><li>Heat of solution of hydrogen in Al and Mg<br><em>P. Jena and K.S. Singwi<\/em><br>Phys. Rev. B 17, 1592 (1978)<\/li><li>Electronic structure of hydrogen in simple metals<br><em>P. Jena and K.S. Singwi<\/em><br>Phys. Rev. B 17, 3518 (1978)<\/li><li>Hyperfine field systematics at nonmagnetic ions in ferromagnetic alloys<br><em>P. Jena and D. J. W. Geldart<\/em><br>J. Mag. Mag. Mat. 8, 99 (1978)<\/li><li>Nonlinear electron density distribution around point defects in simple metals-I.<br>Formulation<br><em>A.K. Gupta, P. Jena, and K.S. Singwi<\/em><br>Phys. Rev. B 18, 2712 (1978)<\/li><li>Nonlinear electron density distribution around point defects in simple metals-II.<br>Applications<br><em>P. Jena, A. K. Gupta, and K.S. Singwi<\/em><br>Phys. Rev. B 18, 2723 (1978)<\/li><li>On the feasibility of using positive muons as probes of defect structure<br><em>P. Jena<\/em><br>Solid St. Commun. 27, 1249 (1978)<\/li><li>129 I magnetic hyperfine structure in the Heusler alloys Pd<sub>2<\/sub>MnSb and PdMnSb<br><em>P. Boolchand, M. Tenhover, and P. Jena<\/em><br>Phys. Rev. B 18, 3393 (1978)<\/li><li>Conduction electron polarization in intermetallic actinide compounds<br><em>P. Jena, R. Emmons, D.J. Lam, and D.K. Ray<\/em><br>Phys. Rev. B 18, 3562 (1978)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1977<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Positive muon as a probe of magnetization density in ferromagnetic metal vacancies<br><em>P. Jena<\/em><br>Phys. Lett. 60A, 50 (1977)<\/li><li>Positron annihilation in small metal voids<br><em>P. Jena , A.K. Gupta and K.S. Singwi<\/em><br>Solid St. Commun. 21, 293 (1977)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1976<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Momentum of a fast particle in a dissipative medium with excitation threshold<br><em>T. McMullen, B. Bergersen and P. Jena<\/em><br>J. Phys. C 9, 975 (1976)<\/li><li>Temperature dependence of electric field gradients in noncubic metals<br><em>P. Jena<\/em><br>Phys. Rev. Lett. 36, 418 (1976)<\/li><li>Theory of spin polarization around an interstitial positive muon in ferromagnetic materials<br><em>P. Jena<\/em><br>Solid St. Commun. 19, 45 (1976)<\/li><li>Electron-hole droplets and impurity band states in heavily doped Si(P)<br><em>B. Bergersen, J. Rostworoski, M. Eswaran, R.R. Parsons and P. Jena<\/em><br>Phys. Rev. B 14, 1633 (1976)<\/li><li>Non-local pseudo-potential theory of electron transport in liquid metals<br><em>G. Kirczenow and P. Jena<\/em><br>Phys. Rev. B 14, 2422 (1976)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1975<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Electron-hole liquid in heavily doped n-type Ge and Si<br><em>B. Bergersen, P. Jena and A.J. Berlinsky<\/em><br>J. Phys. C 8, 1377 (1975)<\/li><li>Bloch enhancement in nuclear quadrupole resonance of A1 alloys<br><em>P.M. Holtham and P. Jena<\/em><br>J. Phys. F 5, 1649 (1975)<\/li><li>Magnetic hyperfine structure of 125Te in ferromagnetic Pd2MnSb<br><em>P. Boolchand, M. Tenhover, S. Jha, C. Langouche, B.B. Triplett, S.S. Hanna and P. Jena<br><\/em>Phys. Lett. 54A, 293 (1975)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1974<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Interpretation of hyperfine fields in concentrated ferromagnetic alloys<br><em>P. Jena and D.J.W. Geldart<\/em><br>Solid St. Commun. 15, 139 (1974)<\/li><li>Variational perturbation theory in classical statistical mechanics<br><em>W.R. Smith and P. Jena<\/em><br>Phys. in Canada, 3, 42 (1974)<\/li><li>On the X-ray edge anomalies in Li<br><em>B. Bergersen, P. Jena and T. McMullen<\/em><br>J. Phys. F 4, 1219 (1974)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1973<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Electron distribution around a magnetic impurity in nonmagnetic host<br><em>P. Jena and D.J.W. Geldart<\/em><br>Phys. Rev. B 7, 439 (1973)<\/li><li>Theory of nuclear quadrupole interaction in nontransition metals-Mg<br><em>P. Jena, T.P Das and S.D. Mahanti<\/em><br>Phys. Rev. B 7, 975 (1973)<\/li><li>A simple theory of liquid-solid phase transition<br><em>P. Jena and W.R. Smith<\/em><br>Phys. Lett. 21, 295 (1973)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1972<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Negative conduction electron contribution to the field gradient in Be.<br><em>N.C. Mohapatra, C.M. Singal, T.P. Das and P.Jena<\/em><br>Phys. Rev. Lett. 29, 456 (1972).<\/li><li>Statistical mechanical perturbation theory for liquid metals.<br><em>W.R. Smith and P. Jena<\/em><br>Phys. Lett. 41A, 200 (1972)<\/li><li>Temperature dependence of liquid interference functions<br><em>N.C. Halder and P. Jena<\/em><br>J. Chem. Phys. 57, 1830 (1972)<\/li><li>Electronic structure and nuclear magnetic resonance properties of liquid metals<br><em>P. Jena and N.C. Halder<\/em><br>Phys. Rev. B 6, 2131 (1972)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1971<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Theory of hyperfine properties of liquid metals \u2013 applications to Cd<br><em>P. Jena, T.P Das , G.D. Gaspari and N.C. Halder<\/em><br>Phys. Rev. B 3, 2158 (1971)<\/li><li>Role of effective mass in interpreting the change of Knight shift in Cd upon melting<br><em>P. Jena and N.C. Halder<\/em><br>Phys. Rev. Lett. 26, 1024 (1971)<\/li><li>Knight shift calculations in liquid Mg<br><em>P. Jena and N.C. Halder<\/em><br>Phys. Rev. B 4, 711 (1971)<\/li><li>Exchange core polarization contribution to spin density in liquid metals<br><em>N.C. Halder and P. Jena<\/em><br>Phys. Rev. B 4, 2385 (1971)<\/li><li>Temperature dependence of magnetic hyperfine properties of Be.<br><em>P. Jena and T.P Das<\/em><br>Phys. Rev. B 4, 3931 (1971)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1970<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Pseudopotential calculations of Knight shifts and relaxation time in Mg<br><em>P. Jena, T.P Das and S.D. Mahanti<\/em><br>Phys. Rev. B 2, 2264 (1970)<\/li><li>Effect of core polarization on Knight shift and relaxation time in metallic Cd<br><em>P. Jena, T.P Das , G.D. Gaspari and S.D. Mahanti<\/em><br>Phys. Rev. B 1, 1160 (1970)<\/li><li>Theory of hyperfine properties of Be and Mg metals<br><em>P. Jena, T.P Das and S.D. Mahanti<\/em><br>Phys. Rev. B 1, 432 (1970)<\/li><\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">1968<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Theory of isotropic and anisotropic Knight shifts in Be<br><em>P. Jena, S.D. Mahanti and T.P Das<\/em><br>Phys. Rev. Lett. 20, 555 (1968)<\/li><\/ul>\n","protected":false},"excerpt":{"rendered":"<p>2017 Huang, C., Zhou, J., Wu, H., Deng, K., Jena, P., Kan, K.: \u201cQuantum Anomalous Hall Effect in Ferromagnetic Transition Metal Halides\u201d, Phys. Rev. B 95, 045113 (2017) Cheng, Y., Feng, X., Cao, X., Wen, B., Wang, Q., Kawazoe, Y., and Jena, P.: \u201cBody-Centered Tetragonal C16\uff1aA Novel Topological Node-Line Semi-Metallic Carbon Composed of Tetrarings\u201d, Small [&hellip;]<\/p>\n","protected":false},"author":1530,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-7","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/pages\/7","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/users\/1530"}],"replies":[{"embeddable":true,"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/comments?post=7"}],"version-history":[{"count":0,"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/pages\/7\/revisions"}],"wp:attachment":[{"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/media?parent=7"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}},{"id":6,"date":"2022-04-07T22:37:04","date_gmt":"2022-04-07T22:37:04","guid":{"rendered":"https:\/\/blogs.vcu.edu\/mframako\/?page_id=6"},"modified":"2022-04-07T23:07:25","modified_gmt":"2022-04-07T23:07:25","slug":"research","status":"publish","type":"page","link":"https:\/\/blogs.vcu.edu\/jena-group\/research\/","title":{"rendered":"Research"},"content":{"rendered":"\n<p class=\"wp-block-paragraph\">Puru Jena\u2019s current research interests include three main topics: Atomic clusters Hydrogen storage, and Spintronics.<\/p>\n\n\n\n<div class=\"wp-block-image\"><figure class=\"alignright size-large\"><img decoding=\"async\" width=\"255\" height=\"392\" data-src=\"https:\/\/blogs.vcu.edu\/mframako\/wp-content\/uploads\/sites\/903\/2022\/04\/atomicCluster.jpg\" alt=\"\" class=\"wp-image-27 lazyload\" src=\"data:image\/svg+xml;base64,PHN2ZyB3aWR0aD0iMSIgaGVpZ2h0PSIxIiB4bWxucz0iaHR0cDovL3d3dy53My5vcmcvMjAwMC9zdmciPjwvc3ZnPg==\" style=\"--smush-placeholder-width: 255px; --smush-placeholder-aspect-ratio: 255\/392;\" \/><\/figure><\/div>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>Atomic Clusters:<\/strong> Atomic clusters consisting of a few to a few thousand atoms constitute an intermediate state of matter between atoms, molecules and solids. Since the size and composition of clusters can be controlled one atom at a time, their study provides an unprecedented opportunity to understand how properties of bulk matter evolve. These studies include determination of cluster geometry, its electronic structure, and optical, magnetic, catalytic, and vibrational properties. The geometry of clusters are calculated from first principles using both density functional theory and quantum chemical methods and most up to date computer codes such as Gaussian, DMol, ADF, and VASP. The effect of temperature on cluster stability and properties are studied using quantum mechanical based molecular dynamics method. The effect of charge on cluster geometries, stability of clusters as a function of charge, size, and composition, and design of clusters or superatoms that mimic the properties of atoms are among the problems of current interest. These superatoms can be used to construct a three dimensional Periodic Table and can form the basis for the synthesis of cluster assembled materials where clusters instead of atoms form the building blocks. Synthesis of clusters with tailored magnetic and optical properties for applications in biomedicine, catalytic materials for applications in hydrogen storage, superhalogen and superoxide cluster for applications as high energy density materials are some of the high impact areas being pursued. A strong collaboration with several international experimental groups is helping to validate the theoretical predictions.<\/p>\n\n\n\n<div class=\"wp-block-image\"><figure class=\"alignleft size-large\"><img decoding=\"async\" width=\"226\" height=\"209\" data-src=\"https:\/\/blogs.vcu.edu\/mframako\/wp-content\/uploads\/sites\/903\/2022\/04\/hydrogenStorage.gif\" alt=\"\" class=\"wp-image-28 lazyload\" src=\"data:image\/svg+xml;base64,PHN2ZyB3aWR0aD0iMSIgaGVpZ2h0PSIxIiB4bWxucz0iaHR0cDovL3d3dy53My5vcmcvMjAwMC9zdmciPjwvc3ZnPg==\" style=\"--smush-placeholder-width: 226px; --smush-placeholder-aspect-ratio: 226\/209;\" \/><\/figure><\/div>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>Hydrogen Storage:<\/strong> The rising population and standard of living around the world has put considerable pressure on existing energy sources. Nearly 80% of the current demand on energy is met by fossil fuels whose supply is not only limited but they have adverse effect on the environment. Thus, a clean energy solution has to be found to meet the world\u2019s growing energy needs. A possible solution to the energy problem is to develop renewable energies that are clean, abundant, cost effective, and safe. One such promise is hydrogen, although hydrogen is not an energy source, but an energy carrier. It needs to be produced, stored, and used in fuel cell technology. While considerable challenges exist in all these areas, storing hydrogen with large gravimetric and volumetric density under ambient thermo dynamical conditions is essential. Research in Jena\u2019s group is aimed at developing these materials. Using state-of-the-art theoretical calculations work is aimed at understanding fundamental mechanisms that govern the interaction of hydrogen with light materials. The work involves using catalysts to improve the hydrogen storage and release behavior of complex light metal hydrides such as alanates, imides, amides, and borohydrides. Also being studied are nanomaterials such as those based on carbon fullerenes, nanotubes, nanohorns, and BN and AlN nanomaterials. A novel form of storing hydrogen where an applied electric field can polarize the H 2 molecule similar to that developed in Jena\u2019s group using metal ions is also under way. Collaboration with experimentalist in national laboratories provides a constant feedback on optimizing material characteristics.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>Spintronics:<\/strong> Using electron spin as an extra degree of freedom in the synthesis of new electronic devices has great potential for not only learning exciting new science, but also to usher a new era of technological innovations. In this context the most important challenge is to understand the magnetic properties of dilute wide band gap semiconductors such as GaN and ZnO. The discovery that small amount of Mn impurities in GaAS can lead to ferromagnetism and that tailoring of impurity type and concentration as well semiconductor host can lead to room temperature dilute magnetic semiconductors (DMS) have created a new field called spintronics. A fundamental understanding of DMS materials involves determining the site the impurity atoms occupy, their distribution both within and on the surface, their preferred magnetic coupling, the effect of impurity concentration, and the morphology of the semiconductor host such as nanowires, nanotubles, and ultra thin films. Using density functional theory studies are being carried out to understand electronic structure and magnetic coupling of transition metal impurities in GaN and ZnO nanowires, nanotubes, and multi layers. The effect of intrinsic defects as well as vacancy induced magnetic coupling is also being studied. The theoretical work is strongly coupled with ongoing experiments around the world.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Puru Jena\u2019s current research interests include three main topics: Atomic clusters Hydrogen storage, and Spintronics. Atomic Clusters: Atomic clusters consisting of a few to a few thousand atoms constitute an intermediate state of matter between atoms, molecules and solids. Since the size and composition of clusters can be controlled one atom at a time, their [&hellip;]<\/p>\n","protected":false},"author":1530,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-6","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/pages\/6","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/users\/1530"}],"replies":[{"embeddable":true,"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/comments?post=6"}],"version-history":[{"count":0,"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/pages\/6\/revisions"}],"wp:attachment":[{"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/media?parent=6"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}},{"id":2,"date":"2022-04-07T22:31:03","date_gmt":"2022-04-07T22:31:03","guid":{"rendered":"https:\/\/blogs.vcu.edu\/mframako\/?page_id=2"},"modified":"2022-04-15T15:20:03","modified_gmt":"2022-04-15T15:20:03","slug":"sample-page","status":"publish","type":"page","link":"https:\/\/blogs.vcu.edu\/jena-group\/","title":{"rendered":"Puru Jena&#8217;s Group"},"content":{"rendered":"\n<div class=\"wp-block-image\"><figure class=\"alignright size-large\"><img decoding=\"async\" width=\"145\" height=\"194\" data-src=\"https:\/\/blogs.vcu.edu\/mframako\/wp-content\/uploads\/sites\/903\/2022\/04\/jenaPuru.jpg\" alt=\"\" class=\"wp-image-17 lazyload\" src=\"data:image\/svg+xml;base64,PHN2ZyB3aWR0aD0iMSIgaGVpZ2h0PSIxIiB4bWxucz0iaHR0cDovL3d3dy53My5vcmcvMjAwMC9zdmciPjwvc3ZnPg==\" style=\"--smush-placeholder-width: 145px; --smush-placeholder-aspect-ratio: 145\/194;\" \/><\/figure><\/div>\n\n\n\n<p class=\"wp-block-paragraph\">Dr. Purusottam (Puru) Jena, Distinguished Professor of Physics at Virginia Commonwealth University received B. Sc. (Hons) and M. Sc. in Physics from Utkal University, India in 1964 and 1966, respectively, and Ph. D. in Physics from the University of California at Riverside in 1970. After postdoctoral and visiting appointments at State University of New York, Albany; Dalhousie University, Halifax, Canada; University of British Columbia, Vancouver, Canada; Northwestern University, Evanston; and Argonne National Laboratory he joined Michigan Technological University, Houghton as an Associate Professor of Physics in 1978. He moved to Virginia Commonwealth University, Richmond in 1980 where he was promoted to Full Professor in 1982. Dr. Jena has remained at VCU ever since with the exception of a year (1986-87) as a Program Director at the Materials Science Division of the National Science Foundation, and a year (2007-08) as a Jefferson Science Fellow and Senior Science Advisor at the US Department of State.<\/p>\n\n\n\n<div class=\"wp-block-image\"><figure class=\"alignleft size-large\"><img decoding=\"async\" width=\"300\" height=\"225\" data-src=\"https:\/\/blogs.vcu.edu\/mframako\/wp-content\/uploads\/sites\/903\/2022\/04\/jenaGroup.jpg\" alt=\"\" class=\"wp-image-18 lazyload\" src=\"data:image\/svg+xml;base64,PHN2ZyB3aWR0aD0iMSIgaGVpZ2h0PSIxIiB4bWxucz0iaHR0cDovL3d3dy53My5vcmcvMjAwMC9zdmciPjwvc3ZnPg==\" style=\"--smush-placeholder-width: 300px; --smush-placeholder-aspect-ratio: 300\/225;\" \/><\/figure><\/div>\n\n\n\n<p class=\"wp-block-paragraph\">Dr. Jena\u2019s research covers a wide range of topics in nano-structured materials, condensed matter Physics, and materials Science. These include structure and properties of metals, semiconductors, superconductors, alloys, liquid metals, point and complex defects, surfaces, thin films, atomic clusters, and cluster assembled materials. His current research is focused on three major areas: Structure and properties of nano-clusters and cluster assembled materials (0 D), nanotubes and nanowires (1D) and mono- and multi layered materials (2D) with emphasis on energy storage; electronic, magnetic, and optical properties. Dr. Jena is the author of nearly 525 papers including 12 edited books. He has given over 425 invited talks in international conferences and academic institutions in 29 countries around the world and has organized 50 international conferences. He has received over $12.5 million dollars of funding from federal agencies such as the Department of Energy, Department of Defense, National Science Foundation, and NASA.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">Dr. Jena\u2019s honors include: Presidential Medallion from Virginia Commonwealth University (2011); Jefferson Science Fellow at the US Department of State (2007); David Hare Professorship lecture at the Indian Association for Cultivation of Science, Kolkata, India (2005); Fellow of the American Physical Society (2000); Outstanding Faculty Award from the State Council of Higher Education of Virginia (2001); University Award of Excellence (1993) and Outstanding Scholar Award (1987) from Virginia Commonwealth University; and Chair of the Gordon Conference on Metal-Hydrogen Interactions (1993). He has served as a member of numerous scientific panels at the National Science Foundation, Department of Energy, and Army Research Office. He was a member of the Executive Committee in 2003 that drafted the report on the \u201cBasic Research Needs for the Hydrogen Economy\u201d for the Department of Energy. He has also served on the Virginia Governor\u2019s task force on green energy technologies and on the Presidential Commission on bilateral scientific collaboration between USA and Russia (2011).<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Dr. Purusottam (Puru) Jena, Distinguished Professor of Physics at Virginia Commonwealth University received B. Sc. (Hons) and M. Sc. in Physics from Utkal University, India in 1964 and 1966, respectively, and Ph. D. in Physics from the University of California at Riverside in 1970. After postdoctoral and visiting appointments at State University of New York, [&hellip;]<\/p>\n","protected":false},"author":1530,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"open","template":"","meta":{"footnotes":""},"class_list":["post-2","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/pages\/2","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/users\/1530"}],"replies":[{"embeddable":true,"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/comments?post=2"}],"version-history":[{"count":0,"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/pages\/2\/revisions"}],"wp:attachment":[{"href":"https:\/\/blogs.vcu.edu\/jena-group\/wp-json\/wp\/v2\/media?parent=2"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}]