Zhou, J. and Jena, P.: “Two-dimensional Topological Crystalline Quantum Spin Hall Effect in Transition Metal Intercalated Compounds”, Phys. Rev. B. 95, 081102 (R) (2017)
Zhao, T., Wang, Q., and Jena, P.: “Rational Design of Superalkalis and Their Role in CO2 Activation”, Nanoscale 9, 4891 (2017)
Hong F. and Jena, P.: “B12(SCN)122-: An Ultra-Stable Weakly-Coordinating Dianion for Electrolyte Salts in Metal-Ion Batteries”, J. Phys. Chem. C 121, 7697 (2017)
Li, X., Wang, Q., and Jena, P.: “ψ-graphene: A new metallic allotrope of planar carbon with potential applications as anode materials for lithium-ion batteries”, J. Phys. Chem. Letts. 8, 3234 (2017)
Zhong, M-M., Zhou, J., Fang, H., Jena, P.: “Role of ligands on the stability of BnXn and CBn-1Xn (n = 5–10; X = H, F, CN) and their potential as building blocks of electrolytes in lithium ion batteries”, Phys. Chem. Chem. Phys. 19, 17937 (2017)
Fang, H., Wang, S., Liu, J., Sun, Q., and Jena, P.: “Superhalogen-based Li-ion Superionic Conductors”, J. Mat. Chem. A 5, 13373 (2017)
Fang, H. and Jena, P.: “Atomic-level Design of Water-resistant Hybrid Perovskites for Solar Cells”, J. Phys. Chem. Letts 8, 3726 (2017)
Zhong, M. M., Jian Zhou, J., and Jena, P.: “Rational Design of Stable Dianions by functionalizing polycyclic aromatic hydrocarbons”, Chem. Phys. Chem. 18, 1937 (2017)
Reddy, G. N., Jana, M., Jena, P., and Giri, S.: “Organo−Zintl-Based Superatoms: [Ge9(CHO)3] and [Ge9(CHO)]”, Chem. Phys. Letters 686, 195 (2017)
Fang, H. and Jena, P.: “Cluster-ion based lithium superionic conductors”, Proc. Nat. Acad. Sci. 14, 1047 (2017)
Driver, N. and Jena, P.: “Electron Affinities of Modified Benzene”, Int. J. Quantum. Chem. (in press)
Wang, D., Li, Z., Zhou, J., Fang, H., He, X., Jena, P., Zeng, J-B., Wei-Ning Wang, W-N.: “Simultaneous Detection and Removal of Formaldehyde at Room Temperature: Janus Au@ZnO@ZIF-8 Nanoparticles” Nano-Micro Letters (in press)
Gutsev, G. L., Boateng, D. A., Jena, P., and Tibbetts, K. M.: “A Theoretical and Mass-Spectrometry Study of Dimethyl Methylphosphonate: New Isomers and Cation Decay Channels in an Intense Femtosecond Laser Field”, J. Phys. Chem. A (in press)
Wang, F. Q., Guo, Y., Wang, Q., Kawazoe, Y., and Jena, P.: “Exceptional Thermoelectric Properties of Layered GeAs2”, Chem. Mat. (in press)
Zhou, J. and Jena, P.: “Giant Valley Splitting and Valley Polarized Plasmonics in Group-III Transition-Metal Dichalcogenide Monolayers”, J. Phys. Chem. Letters (in press)
2016
Zhao, H., Zhou, J., Fang, H., and Jena, P.: “From Halogen to Superhalogen Behavior of Organic Molecules Created by Functionalizing Benzene”, Chem. Phys. Chem. 17, 184 (2016)
Zhang, S., Zhou, J., Wang, Q., and Jena, P.: “Beyond graphitic carbon nitride: Nitrogen-rich penta-CN2 sheet”, J. Phys. Chem. C 120, 3993 (2016)
Chen, Y., Kan, M., Sun, Q., and Jena, P.: “Structure and properties of Egyptian Blue monolayer family: XCuSi4O10 (X = Ca, Sr and Ba)”, J. Phys. Chem. Letters 7, 399 (2016)
Zhao, H., Zhou, J., and Jena, P.: “Stability of B12(CN)122-: Implications for Lithium and Magnesium Ion Batteries”, Angew. Chem. Int. Ed. (VIP) 55, 3704 (2016)
O’Neal, K. R., Zhou, J., Cherian, J. G., Turnbull, M. M., Landee, C. P., Jena, P., Liu, Z., and Musfeldt, J. L.: “Pressure-induced structural transition in copper pyrazine dinitrate and implications for quantum magnetism”, Phys. Rev. B93, 104409 (2016)
Fang, H. and Jena, P.: “Super-ion Inspired Colorful Hybrid Perovskite Solar Cells”, J. Mat. Chem. A 4, 4728 (2016)
Liu, J., Sun, Q., Y. Kawazoe, K., and Jena, P.: “Exfoliating biocompatible ferromagnetic Cr-trichalcogenide monolayers”, Chem. Chem. Phys. 18, 8777 (2016)
Giri, S., Reddy, G.N., and Jena, P.: “Organo-Zintl Clusters [P7R4]: A New Class of Superalkalis”, J. Phys. Chem. Lett. 7, 800 (2016)
Fang, H. and Jena, P.: “Molecular Origin of the properties of organic-inorganic hybrid perovskites: The Big Picture from Small Clusters”, J. Phys. Chem. Lett. 7, 1596−1603 (2016)
Huang, C., Zhou, J., Wu, H., Deng, K., Jena, P., Kan, E.: “Quantum Phase Transition in Germanene and Stanene Bilayer: From Normal Metal to Large-gap Topological Insulator”, J. Phys. Chem. Letters 7, 1919 (2016)
Zhou, J., Wang, Q., Sun, Q., and Jena, P.: “Coexistence of Topologically Insulating and Superconducting Phase in iodized Si (111) Films”, Nano Research 9, 1578 (2016)
Mukherjee, P., Gupta, B. C., Jena, P.: “Magnetic Properties of Bimetallic Clusters Composed of Gd and transition metals”, J. Appl. Phys. 119, 074301 (2016)
Zhou, Sun, Q., Q. Wang, Q., Kawazoe, Y., and Jena, P.: “Intrinsic quantum spin Hall and quantum anomalous Hall effect in h-Sb/Bi epitaxial growth on ferromagnetic MnO2 thin film”, Nanoscale 8, 11202 (2016)
Zhao, , Wang, Q., and Jena, P.: “Cluster Inspired Design of High Capacity Anode for Li-Ion Batteries”, ACS Energy Letters 1, 202 (2016)
Wang, F. Q., Yu, J., Wang, Q., Kawazoe, Y., and Jena, P.: “Lattice thermal conductivity of penta-graphene”, Carbon 105, 424 (2016)
Zhou, J., Zhang, S., Wang, Q., Sun, Q., Jena, P.: “Integrating superconducting phase and topological crystalline quantum spin Hall effect in hafnium intercalated gallium film”, Appl. Phys. Lett. 108, 253102 (2016)
Zhao, T., Zhou, J., Wang, Q., and Jena, P.: “Like Charges Attract?”, J. Phys. Chem. Letters 7, 2689 (2016)
Zhu, G., Liu, J., Sun, Q., and Jena, P.: “Assembling bi-coordinated Cr complex for ferromagnetic nanorings: Insight from first-principles calculations”, Phys. Chem. Chem. Phys. 18, 17868 (2016)
Chen, Y., Sun, Q., and Jena, P.: “SiTe Monolayers: Si-Based Analogues of Phosphorene”, J. Mat. Chem. C 4, 6353 (2016)
Zhou, J., Huang, C., Kan, E., and Jena, P.: “Valley contrasting in epitaxial growth of In/Tl homoatomic monolayer with large anomalous Nernst conductance”, Phys. Rev. B. 94, 035151(2016)
Zhao, H., Zhou, J., and Jena, P.: “Substituent-stabilized Organic Dianions in the Gas Phase-and Their Potential for Electrolytes in Li-Ion Batteries, Chem. Phys. Chem. 17, 2992 (2016)
Zhao, T., Zhou, J., Wang, Q., Kawazoe, Y., and Jena, P.: “Ferromagnetic and half-metallic FeC2 monolayer containing C2 dimers”, ACS Applied Materials and Interfaces 8, 26207 (2016)
Yao, Q., Fang, H., Deng, K., Kan, E., and Jena, P. “Superhalogens as Building Blocks of Two-Dimesional Organic-Inorganic Hybrid Perovskites for Optoelectronic Applications, Nanoscale 8, 17836 (2016)
Islamoglu, T., Behera, S., Kahveci, Z., Tessema, T-D., Jena, P., El-Kaderi: “Enhanced Carbon Dioxide Capture from Landfill Gas using Bifunctinalized Benzimidazole-Linked Polymers”, ACS Applied Materials & Interfaces 8, 14648 (2016)
Yu, J., Sun, Q., and Jena, P.: “Assembling π-conjugated molecules with negative Gaussian curvature for efficient metal-free organic thermoelectric material”, J. Phys. Chem. C 120, 27829 (2016)
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.: “Investigation of hydrogen induced fluorescence in C60 and its potential use in luminescence down shifting applications”. Nanoscale 8, 18760 (2016)
2015
Zhou, , Zhang, S., Wang, Q., Sun, Q., Kawazoe, Y., and Jena, P.: “Self-assembly of Metal Atoms (Na, K, Ca) on Graphene”, Nanoscale 7, 2352 (2015)
Jena, P., and Castleman, A. W.: “Mass spectrometry and its role advancing cluster science”, Int. J. Mass Spectrometry, 377, 235 (2015) (invited Retrospective)
Zhang, S., Zhou, J., Wang, Q., Chen, X., Kawazoe, Y., and Jena, P.: “Penta-graphene: A New Carbon Allotrope” , Proc. Nat. Acad. Sci. 112, 2372 (2015)
Zhu, G., Su, Q., Kawazoe, Y., and Jena, P.: “Porphyrin-based porous sheet: Optoelectronic properties and hydrogen storage”, Int. J. Hydrogen Energy 40, 3689 (2015)
Jena, P.: “Superhalogens: A Bridge Between Complex Metal Hydrides and Li-ion Batteries”, J. Phys. Chem. Letters 6, 1119 (2015) (invited Perspective)
Jena, P.: “Atomic Clusters: Opportunities in the face of challenges”, J. Phys. Chem. Letters 6, 1549 (2015) (invited Viewpoint)
Zhou, J. Wang, Q., Sun, Q., Kawazoe, Y., and Jena, P.: “Giant Magnetocrystalline Anisotropy of 5d Transition Metal-based Phthalocyanine Sheet”, Phys. Chem. Chem. Phys. 17, 17182 (2015)
Yan, Y., Remhof, A., Rentsch, D., Giri, S., Jena,, and Züttel, A.: “A Novel Strategy for Reversible Hydrogen Storage in Ca(BH4)2”, Chem. Commun. 51, 11008 (2015)
Liu, Y., Zhou, J., and Jena, P.: “Electronic Structure and Stability of Mono- and Bi-metallic Borohydrides and Their Underlying Hydrogen-Storage Properties – A Cluster Study”, J. Phys. Chem. C 119, 11056 (2015)
Gutsev, G. L., Belay, K. G., Weatherford, C. W., Ramachandran, B. R., Gutsev, L. G., and Jena, P.: “Structure and Properties of Polyfluorides Fn– Clusters (n = 3 – 29)”, J. Phys. Chem. A. 119, 6483 (2015)
Zhou, J., Wang, Q., Sun, Q., and Jena, P.: “High-temperature superconductivity in heavily N-(B-) doped graphene”, Phys. Rev. B 92, 064505 (2015)
Li, Y., Zhang, S., Yu, J., Wang, Q., Sun, Q., and Jena, P.: “A new C=C embedded porphyrin sheet with superior oxygen reduction performance”, Nano Research, 8(9), 2901-2912 (2015)
Kandalam, A. K., Kiran, B., and Jena, P.: “Superhalogens beget Superhalogens: A case study with (BO2)n oligomers”, Phys. Chem. Chem. Phys. 17, 26589 (2015)
Guo, Y., Wang, Q., Kawazoe, Y., and Jena, P.: “A New Silicon Phase with Direct Band Gap and Novel Optoelectronic Properties”, Sci. Reports 5, 14342 (2015)
Liu, J., Guo, Y., Zhang, S., Wang, Q., Kawazoe, Y. and Jena, P.: “New Phosphorene Allotropes Containing Ridges with 2- and 4- Coordination”, J. Phys. Chem. C 119, 24674 (2015)
Wu, F., Huang, C., Wu, H., Lee, C., Deng, K., Kan, E., and Jena, P.: “High-temperature Ferromagnetism and Half-metallicity in Flat Two –dimensional Transition-metal Dinitrides”,Nano Letters. 15, 8277 (2015)
Tao, K., Guo, Q., Jena, P., Xue, D., and Stepanyuk, V.” “Tuning Magnetic Properties of Antiferromagnetic Chains with Exchange Interactions: ab initio Studies”, Phys. Chem. Chem. Phys. 17, 26302 (2015)
Mukherjee, P., Gupta, B., and Jena, P.: “Catalytic activities of Pt nanotubes: A density functional study”, E. Phys. J. B 88, 247 (2015)
2014
Zu, G., Lu, K., Sun, Q., Kawazoe, Y., and Jena, P.: “Lithium-doped Triazine-based C3N4 Sheet for Hydrogen Storage at Ambient Temperature”, J. Comp. Mat. Science 81, 275 (2014)
Zhu, G., Kan, M., Sun, Q., and Jena, P.: “Anisotropic Mo2-phthalocyanine sheet: A new member of the organometallic family”, J. Phys. Chem. A 118, 304 (2014)
Kan, M., Wang, J. Y., Li, X. W., Zhang, S. H., Li, Y. W., Kawazoe, Y., Sun, Q., and Jena, P. : “Structural stability and induced phase transition of MoS2 monolayer”, J. Phys. Chem. C 118, 1515 (2014)
Wang, H., Zhang, , Jae Ko, Y., Grubisic, A., Li, X., Gantefoer, G., Schnoeckel,2 H., Eichhorn, B. W., Lee, M. S., Jena, P., Kandalam, A., K., Kiran, B., and Bowen, K. H.: “Aluminum Zintl Anion Moieties within Sodium Aluminum Clusters”, J. Chem. Phys. 140, 054301 (2014)
Tao, K., Sun, Q., Wang, Q., Stepanyuk, V., and Jena, P.: “Self-consistent Determination of Hubbard U for Explaining the Anomalous Magnetism of Gd13 Cluster”, Phys. Rev. B 89, 085103 (2014)
Giri, S., Behera, S., and Jena, P.: “Superalkalis and Sueprhalogens as building blocks of Supersalts”, J. Phys. Chem. A118, 638 (2014)
Child, B., Gronett, S., and Jena, P.: “Aromatic Superhalogens”, Chemistry- A European Journal 20, 4736 (2014)
Wang, H., Ko, Y-J., Zhang, X., Gantefoer, G., Schnoeckel, H., Eichhorn, B., Jena, P., Kiran, B., Kandalam, A., Bowen, K.: “The Viability of Aluminum Zintl Anion Moieties within Magnesium-Aluminum Clusters”, J. Chem. Phys. 140, 124309 (2014)
Behera, S., Samanta, D., King, N., and Jena, P.: “Potential for ZrO clusters as replacement Pd catalyst”, J. Chem. Phys. 141, 034301 (2014)
Giri, S., Moore, C. H., Mcleskey, J. T., and Jena, P.: “Origin of Red-shift in the Photo absorption Peak in MEH-PPV Polymer”, J. Phys. Chem. C 118, 13444 (2014)
Awnehss, A., Behera, S., El-Kaderi, H., and Jena, P.: “New insights into Carbon dioxide interactions with benzimidazole-linked polymers”, Chem. Comm. 50, 3571 (2014)
Mukherjee, P., Gupta, B., and Jena, P.: “Chain like structures of Gold supported by Silicon substrate”, Physica Status Solidi B 251, 913 (2014)
Zhou, J., Giri, S., and Jena, P.: “18-electron rule inspired Zintl-like ions composed of all transition metals”, Phys. Chem. Chem. Phys. 16, 20241(2014)
O’Neal, K. R., Brinzari, T. V., Wright, J. B., Ma, C., Giri, S., Schlueter, J. A., Wang, Q., Jena, P., Liu, Z., and Musfeldt, J. “Pressure-Induced Magnetic Crossover Driven by Hydrogen Bonding in CuF2(H2O)2(3-chloropyridine)”, Scientific Reports 4, 6054 (2014)
Zhao, H. M. Zhao, Lin, X., Li, Y., Wang, Q., and Jena, : “Structural, electronic and magnetic properties of neutral and anionic Fe2(BO2)n (n=1~3) clusters”, Phys. Letters A 378, 2959 (2014)
Rao, B. K., Samanta, D., Joshi, S., Basu, K., Baldwin, S. D., Jha, A., Dukat, M., Glennon, R. A., and Jena, P.: “Receptor-Ligand Interaction at 5-HT3 Serotonin Receptors: A Cluster Approach”, J. Phys. Chem. A 118, 8471(2014)
Graham, D. , Buytendyk, A. M., Zhang, X., Collins, E. L., Kiran, B., Gantefoer, Eichhorn, B. W., Gutsev, G. L., Behera, S., Jena, P., and Bowen, K. H.: “Alanate Anion, AlH4–: Photoelectron Spectrum and Computations”, J. Phys. Chem. A 118, 8158(2014)
Zhao, T., Zhang, S., Wang, Q., Kawazoe, Q., and Jena, P.: “Tuning the Properties of Silicene with Magnetic Superhalogens”, Phys. Chem. Chem. Phys. 16, 22979(2014)
Teprovich Jr., J, Colon-Mercado, H., Ward, P., Peters, B., Giri, S., Zhou, J., Greenway, S., Compton, R., Jena, P., and Zidan, R.: “Experimental and Theoretical Analysis of Fast Lithium Ionic Conduction in a LiBH4-C60 Nanocomposite”, J. Phys. Chem. C 118, 21755 (2014)
Kong, X-Y., Xu, H-G., Koirala, P., Zheng, W-J., Kandalam, K., Jena, P.: “Identification of Hyperhalogens in Agn(BO2)m(n=1-3, m=1-2) clusters: Anion Photoelectron Spectroscopy and Density Functional Calculations”, Phys. Chem. Chem. Phys. 16, 26067 (2014)
Zhou, J., Sun, Q., Wang, Q, and Jena, P.: “Tailoring Li Adsorption on graphene”, Phys. Rev. B. 90, 205427 (2014)
Giri, S., Behera, S., and Jena, P.: “Superhalogens as Building Blocks of Halogen-free Electrolytes in Li-ion Batteries”, Angew. Chem. Int. Ed. 53, 13916 (2014)
Liu, Y., Giri, S., Zhou, J., and Jena, P.: “Intermediate phases during decomposition of metal borohydrides, M(BH4)n(M=Na, Mg, Y)”, J. Phys. Chem. C 118, 28456 (2014)
Pradhan, K. and Jena, P.: “LiFe2Cln (n = 4-6) Clusters: Double-exchange Mediated Molecular Magnets”, Appl. Phys. Letters 105, 163112 (2014)
Yu, J., Sun, , Kawazoe, Y., and Jena, P.: “Stability and properties of 2D porous nanosheets based on tetraoxa[8]circulene analogues”, Nanoscale 6, 14962 (2014)
2013
“Competition between surface chemisorption and cage formation in Fe12O12 clusters” Gutsev, G. L., Weatherford, C. A., Jena, P., Johnson, E., and Ramachnadran, B. R. Chem. Phys. Letters 556, 211 (2013).
“Structure, stability and property modulations of stoichiometric graphene oxide” Zhang, S., Zhou, J., Wang, and Jena, P. J. Phys. Chem. C 117, 1064 (2013).
“Patterning C-N sheets to kagome lattice for magnetic materials” Li, X., Zhou, J., Wang, Q., and Jena, P. J. Phys. Chem. Letters 4, 259 (2013).
“Structure, stability and superhalogen properties of sodium and magnesium borohydrides” Paduani, C. and Jena, P. Chem. Phys. Lett. 556, 173 (2013).
“Structure and Properties of Mn4Cl9: An Antiferromagnetic Binary Superhalogen” Li, Y., Zhang, S., Wang, Q., and Jena, P. J. Chem. Phys. 138, 054309 (2013).
“Electronic and Magnetic Properties of Manganese and Iron Atoms Decorated with BO2 Superhalogens” Koirala, P., Pradhan, K., Kandalam, A., and Jena, P. J. Phys. Chem. A (invited) 117, 1310 (2013)
“Hydroxyl-decorated graphene systems as candidates for organic metal-free ferroelectrics, multiferroics, and high-performance proton battery cathode materials” Wu, M., Burton, J. D., Tsymbal, E. Y., Zheng, X., and Jena, P. Phys. Rev. B (Rapid Communication) 87, 081406(R) (2013)
“Role of Ti-based catalysts in the dehydrogenation mechanism of magnesium borohydride: A Cluster approach” Paduani, C. and Jena, P. Int. Journal of Hydrogen Energy 38, 2357 (2013)
“Giant magnetic moments of B and C doped cubctohedral Mn13 clusters” Wu, M. and Jena, P. Nanoscale, 5, 2114 (2013)
“Beyond the Periodic Table of Elements: The Role of Superatoms” Jena, P. J. Phys. Chem. Letters 4, 1432 (2013) (invited perspective)
“Functionalized Graphitic Carbon Nitride for Efficient Energy Storage” Wu, M., Wang, Q., Sun, Q., and Jena, P. J. Phys. Chem. C 117, 6055 (2013)
“An all-electron density functional theory study of the structure and properties of the neutral and singly charged M12 and M13 clusters: M=Sc-Zn” Gutsev, G. L., Weatherford, C. W., Belay, K. G., Ramachandran, B. R., and Jena, P. J. Chem. Phys. 138, 164303 (2013)
“Magnetic Hollow Cages with Colossal Moments” Wu, M. and Jena. P. J. Chem. Phys. 139, 044301 (2013)
“Electronic and magnetic properties of pristine and transition metal doped ZnTe nanowire” Mukherjee, P., Gupta, B. C., and Jena, P. J. Phys. Condes. Matter. 25, 266003 (2013)
“Nitrate Superhalogens as Building Blocks of Hypersalts” Behera, S., Samanta, D., and Jena, P. J. Phys. Chem. A 117, 5428 (2013)
“Unusual Magnetic Properties of Functionalized Graphene Nanoribbons” Wu, M., Zheng, X. C., and Jena, P. J. Phys. Chem. Lett. 4, 2482 (2013)
“Communication: In Search of Four-Atom Chiral Metal Clusters” Zhang, X., Visser, B., Tschurl, M., Collins, E., Wang, Y., Wang, Q., Li, Y., Sun, Q., Jena, P.,Boesl, U., Heiz, U., and Bowen, K. J. Chem. Phys. (Commun.) 139, 111101 (2013)
“Anomalous Property of Ag(BO2)2 Hyperhalogen: Does Spin-Orbit Coupling Matter?” Chen, H., Kong, X., Zheng,W., Yao, J., Kandalam, A. K., and Jena, P.: Chem. Phys. Chem. 14, 3303(2013)
“An All-Metal Cluster Mimicking the Chemistry of Halogens” Zhao, T., Li, Y., Wang, Q., and Jena, P. Chem. Phys. Chem. 14, 3227 (2013)
“Stabilization of Hydrogen Rich, Yet Highly Pyrophoric Al(BH4)3 via the Synthesis of the Hypersalt K[Al(BH4)4]” 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 117, 19905 (2013)
“Hydrogen mimicking the properties of coinage metal atoms in Cu and Ag monohydrides clusters” Vetter, K., Proch, S., Ganetfor, G. F., Behera, S., and Jena, P. Phys. Chem. Chem. Phys. 15, 21007 (2013)
“Intrinsic Ferromagnetism in MnO2 Monolayer” Kan, M., Zhou, J., Sun, Q., Kawazoe, Y., and Jena, P. J. Phys. Chem. Letters 4, 3382 (2013)
“Stable Metallic 3D Metallic Phase of Carbon with Interlocking Hexagons” Zhang, S., Wang, Q., Chen, X., and Jena, P. Proc. Nat. Acad. Sci. 110, 18809 (2013)
“Three Dimensional Metallic Boron Nitride” Zhang, S., Wang, Q., Kawazoe, Y., and Jena, P. J. Am. Chem. Soc. 135, 18216 (2013)
2012
“Functionalized boranes for hydrogen storage” Pathak, B., Pradhan, K., Hussain, T., Ahuja, R., and Jena P. Chem. Phys. Chem. 13, 300 (2012).
“Structure and properties of the aluminum borates Al(BO2)n and Al(BO2)n- series (n=1-4)” Gutsev, G. L., Weattherford, C. A., Johnson, L. E., and Jena, P. J. Comp. Chem. 33, 416 (2012).
“A recipe for designing molecules with ever increasing electron affinities” Paduani, C. and Jena, P. J. Phys. Chem. A 116, 1469 (2012).
“Adsorption of oxygen-containing functional groups on free and supported graphene” Wang, Q., Sun Q., Ye, D.X, KawazoeY., and Jena, P. Phys. Rev. B. 85, 085404 (2012).
“Doping induced magnetic transition in Mn-based molecular systems” Pradhan, K. and Jena, P. Chem. Phys. Lett. 525-26, 97 (2012)
“Tuning Magnetic properties of Graphene Nanoribbons with Topological Line Defects: From Antiferromagnetic to ferromagnetic” Kan, M., Zhou, J., Sun, Q., Wang, Q., Kawazoe, Y., and Jena, P. Phys. Rev. B. 85, 155450 (2012)
“Magnetism of two-dimensional triangular nanoflakes based kagome lattices” Li, X., Zhou, J., Wang, Q., Kawazoe, Y., and Jena, P. New J. Phys. 14, 033043 (2012)
“Structural Patterns in Carbon Chemisorption on an Icosahedral Iron Cluster” Gutsev, G. L.; Weatherford, C.; Jena, P. ; Johnson, E.; and Ramachandran, B. J. Phys. Chem. C 116, 7050 (2012)
“Density Functional Theory Study of the Interaction of Hydrogen with Li6C60” Wang, Q. and Jena, P. J. Phys. Chem. Letters3, 1084 (2012)
“Evolution of the superhalogen properties in PtCln clusters” Joseph, J., Pradhan, K., Jena, Wang, H., Ko, Y. J., Zhang, X., and Bowen, K. H. J. Chem. Phys. 136, 194305 (2012)
“Zinc in +III Oxidation State” Samanta, D. and Jena, P.: J. Am. Chem. Soc. (communications) 134, 8400 (2012)
2011
“Materials for Hydrogen Storage: Past, Present, and Future” Jena, P. J. Phys. Chem. Letters (invited) 2, 206 (2011).
“Stability and electronic structure of bilayer graphone” Zhou, J. Wang, Q., Sun, Q., and Jena, P. Appl. Phys. Letters 98, 063108 (2011)
“Reaction induced magnetic transition in Mn2 dimers” Wu, M. M., Wang, Q., Sun, Q., and Jena, P. J. Phys. Chem. A 115, 549 (2011).
“Manganese Based Magnetic Superhalogens” 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. 50, 2568 (2011).
“Structures and Photoelectron Spectroscopy of Cun(BO2)m (n, m=1, 2) Clusters: Observation of Hyperhalogen Behavior” Feng, Y., Xu, H-Guang, Zheng, W., Zhao, H., Kandalam, A. K., and Jena, P. J. Chem. Phys. 134, 094309 (2011).
“A systematic study of neutral and charged 3d-metal trioxides and tetraoxides” Pradhan, K., Gutsev, G. L., Weatherford, C. A., and Jena, P. J. Chem. Phys. 134, 144305 (2011).
“Enhanced Hydrogen Storage in Li Functionalized BC3 Nanotube” Zhou, J., Wang, Q., Sun, Q., and Jena, P. J. Phys. Chem. C 115, 6136 (2011).
“Electronic Structures and Bonding of graphyne sheet and its BN analog” Zhou, J., Lv, K., Wang, Q., Chen, X. S., Sun, Q., and Jena, P. J. Chem. Phys. 134, 174701 (2011).
“Interactions of a Mn atom with halogen atoms and stability of its half-filled 3d-shell” Pradhan, K., Gutsev, G., Weatherford, C., and Jena, P. J. Chem. Phys. 134, 234311 (2011)
“Single Pd Atoms in Activated Carbon Fibers and their Contribution to Hydrogen Storage” Contescu, C. I., van Benthem, K., Li, S., Bonifacio, C. S., Pennycook, S. J., Jena, P., and Gallego, N. C. Carbon 49, 4050 (2011)
“Ti-Doped Nano Porous Graphene: A Material for Hydrogen Storage and Sensor” Sa L., Zhao, H., and Jena, P. Frontiers of Phys. 6, 204 (2011).
“Pressure-induced local structure distortion in Cu(pyz)F2(H2O)2” Musfeldt, J. L., Liu, Z., Li, S., Kang, J., Jena, P., Manson, J., Schlueter, J., Carr, L. G., Whangbo, M. J. Inorg. Chem. 50, 6347 (2011).
“Intrinsic ferromagnetism in two-dimensional carbon structures: Triangular grapheme nanoflakes linked by carbon chains” Zhou, J., Wang, Q., Sun, Q., and Jena, P Phys. Rev. B. Rapid Commun. 84, 081402(R) (2011).
“Theoretical study of C60 as catalyst for dehydrogenation in LiBH4” Scheicher, R. H, Li, S., Arahujo, C. M., Blomqvist, A., Ahuja, R., and Jena, P. J. Nanotechnology 22, 335401 (2011)
“Synthesis and characterization of highly porous borazine-linked polymers and their performance in hydrogen storage applications” Reich, T. E., Jackson, K. T., Li, S., Jena, P., and El-Kaderi, H. M. J. Mat. Chem. 21, 10629 (2011).
“Borane Derivatives: A new class of super and hyper halogens” Pathak, B., Samanta, D., Ahuja, R., and Jena, P. Chem. Phys. Chem. 12, 2422 (2011)
“Density Functional Study of Neutral and Anionic AlOn and ScOn with High Oxygen Content” Gutsev, G. L, Weatherford, C. A., Pradhan, K., and Jena, P. J. of Computational Chemistry 32, 2974 (2011).
“Potential Candidates for Hyperhalogens: A Comparative Study of BO2, AlO2, and VO3” Pradhan, K. and Jena, P. J. Chem. Phys. 135, 144305 2011)
“Au(CN)n Complexes: “Superhalogens with pesudohalogens as building blocks” Samanta, D., Wu, M. M., and Jena, P. J. Inorg. Chem. 50, 8918 (2011)
“Ferromagnetism in 2-D carbon chains linked by 1,3,5-benzenetriyl units” Li, X. W., Wang, Q., and Jena, P. J. Phys. Chem. C 115, 19621 (2011)
“Theoretical Study of the Stability and Electronic Structure of Al(BH4)n and Al(BF4)n (n=1-4) and their Hyperhalogen Behavior” Paduani, C., Wu, M., Willis, M., and Jena, P. J. Phys. Chem. A 115, 10237 (2011)
“Sc-pthalocyanine sheet: Promising material for hydrogen storage” Lu, K., Zhou, J., Zhou, L., Wang, Q., Sun, Q., and Jena, P. Appl. Phys. Letts. 99, 163104 (2011)
“Effects of charging and doping on orbital hybridizations and distributions in TiO2 clusters” Zhao, H. Wu, M. M., Wang, Q., and Jena, P. Physica B 406, 4322 (2011).
“Tuning the electronic and magnetic properties BN sheet impregnated with graphene flakes” Kan, M., Zhou, J., Wang, Q., Sun, Q., and Jena, P. Phys. Rev. B 84, 205412 (2011)
“Unique Spectroscopic Signature of Nearly Degenerate Isomers of Au(CN)3Anion” Samanta, D. Wu, M. M., and Jena, P. J. Phys. Chem. Letters 2, 3027 (2011)
“Anisotropy and Transport Properties of Tubular C-BN Janus Nanostructures” Wu, M. M., Zhong, X., Wang, Q., Sun, Q., Pandey, R., and Jena, P. J. Phys. Chem. C 115, 23978 (2011)
“Superhalogen Properties of CumCln Clusters: Theory and Experiment” Ko, Y. J., Wang, H., Pradhan, K., Koirala, P., Kandalam, A., Bowen, K., and Jena, P. J. Chem. Phys. 135, 244312 (2011)
“Photoelectron Spectroscopic Study of Iron-Pyrene Cluster Anions” Li, X., Bowen, Jr., K. H., Jena, P., and Kandalam, A. J. Chem. Phys. 135, 204301 (2011)
“Double exchange mediated ferromagnetic coupling between Co atoms in di-cobalt complex” Pradhan, K. and Jena, P. Appl. Phys. Letters. 99, 153105 (2011)
2010
“Nanoclusters – A Bridge across Disciplines” Jena, P. and Castleman, Jr., A. W. Elsevier (2010)
“Introduction to Atomic Clusters” Jena, P. and Castleman, Jr., A. W. Nanoclusters – A Bridge across Disciplines, Ed. P. Jena and A. W. Castleman, Jr., Elsevier (2010).
“Clusters: An Embryonic Form of Crystals and Nanostructures” Khang, H., Mal-Soon L, Mahanti, S. D., and Jena, P. Nanoclusters – A Bridge across Disciplines, Ed. P. Jena and A. W. Castleman, Jr., Elsevier (2010).
“First-principles study of the effect of vacancies on magnetic properties of Zn1-xCoxO thin films” Wang, Q., Sun, Q., and Jena, P. J. Phys. Cond. Matt. 22, 076002 (2010)
“Tuning magnetic properties of Mn4 cluster with gold coating” Wang, Q., Sun, Q., and Jena, P. Phys. Chem. Chem. Phys. 12, 1493 (2010).
“Electric Field Enhanced Hydrogen Storage on BN Sheet” Zhou, J., Sun, Q., Wang, Q., Jena, P., and Chen, X. S. Proc. Nat. Acad. Science 107, 2801 (2010).
“Electronic and magnetic properties of BN sheet decorated with hydrogen and fluorine” Zhou, J., Wang, Q., Sun, Q., and Jena, P. Phys. Rev. B 81, 085442 (2010).
“Origin of the unusual properties of Aun(BO2) Clusters” Gotz, M., Willis, M, Kandalam, A., Gantefor, G. G., Jena, P. Chem. Phys. Chem. 11, 853 (2010).
“Dehydrogenation associated with Ti catalyst in sodium alanate” Sa, L., Ahuja, R., Araujo, C. M., Johansson, B., and Jena, P. J. Phys. Chem. Solids 71, 1073 (2010).
“Structures of Anionic and Neutral Au16 Clusters Revisited” Chen, G., Sun, Q, Wang, Q., Kawazoe, Y., and Jena, P. J. Chem. Phys. 132, 194306 (2010).
“Magnetism in ZnO nanowires with Fe/Co codoping: Firstprinciples density functional calculations” Ghosh, S., Wang, Q., Das, G. P., and Jena, P. Phys. Rev. B 81, 235215 (2010).
“Interaction of C59Si with Si based clusters: A study of Janus Anisotropy” Wu, M. M., Zhou, X., Zhou, J., Sun, Q., Wang, Q., and Jena, P. J. Phys. Condens. Matter 22, 27530 (2010).
“Communications: Chain and double ring polymeric structures: Observation of AlnH3n+1– (n=4-8) and Al4H14–“ Li, X., Grubisic, A., Bowen, Bowen, K., Kandalam, A. K., Boggavarapu, K., Gantefor, G. F., and Jena, P. J. Chem, Phys. 132, 241103 (2010).
“Structure and Spectroscopic Properties of Iron Oxides with High Content of Oxygen, FeOn and FeOn– (n=5-12)” Gutsev, G., Weatherford, C. A., Pradhan, K., and Jena, P. J. Phys. Chem. A 114, 9014 (2010).
“Mechanochemically Driven Non-equilibrium Processes in MNH2-CaH2 Systems (M=Li or Na)” Dolotko, O., Zhang, H., Li, S., Jena, P., and Pecharsky, V. J. Alloys and Compounds, 506, 224 (2010).
“Electron affinities of d1 transition metal chloride clusters and onset of superhalogen behavior” Joseph, J., Behera, S., and Jena, P. Chem. Phys. Lett. 498, 56 (2010).
“Reaction Intermediates during Dehydrogenation of Metal Borohydrides: A Cluster Perspective” Li, S. and Jena, P. J. Phys. Chem. C114, 16849 (2010).
“Negative ions of Transition Metal-Halogen Clusters” Pradhan, K., Gutsev, G., and Jena, P. J. Phys. Chem. A 133, 144301 (2010).
“Firstprinciples study of hydrogen adsorption in metal doped COF-10” Wu, M. M., Wang, Q., Sun, Q., Jena, P., and Kawazoe, Y. J. Chem. Phys. 133, 154706 (2010).
“Electronic structure and properties of isoelectronic magic clusters” 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. 133, 124308 (2010).
“Superhalogen Properties of Coinage Metal Clusters” Koirala, P., Willis, M., Boggavarapu, K., Kandalam, A., and Jena, P. J. Phys. Chem. C 114, 16018 (2010) (invited).
“Hyperhalogens: Discovery of a New Class of Electro-negative Species” Willis, M., Gotz, M., Kandalam, A. K., Gantefor, G, and Jena, P. Angew. Chem. Int. Ed. 49, 8966 (2010).
“Geometry, electronic properties, and hydrogen adsorption properties of Li3N-based nanostructures” Jiang, Z. P., Zhou, X., Sun, Q., Wang, Q., and Jena, P. J. Phys. Chem. C 114, 19202 (2010).
“Probing the Existence of Energetically Degenerate Cluster Isomers by Chemically Tagging” Wang, Q., Sun, Q., and Jena, P. Appl. Phys. Lett. 97, 223104 (2010).
2009
“Materials Issues in a Hydrogen Economy” Jena, P., Kandalam, A. K., and Sun, Q.: Editors World Scientific Publications, Singapore, (2009)
“Functionalized Heterofullerenes for Hydrogen Storage” Sun, Q., Wang, Q., and Jena, P. Appl. Phys. Lett. 94, 013111 (2009).
“Mg-doped GaN Nanostructures: Energetics, Magnetism, and H2 Adsorption” Wang, Q., Sun, Q., Jena, P., and Kawazoe, Y. Appl. Phys. Lett. 94, 013108 (2009).
“Theoretical Study of Hydrogen Storage in Ca-Coated Fullerenes” Wang, Q., Sun, Q., Jena, P., and Kawazoe, Y. J. Chem. Theory Comput. 5, 374 (2009).
“Carbon Nanomaterials as Catalysts for Hydrogen Uptake and Release in NaAlH4” Berseth, P. A., Harter, A. G., Zidan, R., Blomqvist, A., Araujo, C. M., Scheicher, R. H., Ahuja, A., and Jena, P. Nano Lett. 9, 1501 (2009).
“Potential of AlN Nanostructures as Hydrogen Storage Materials” Wang, Q., Sun, Q., Jena, P., and Kawazoe, Y. ACS Nano 3, 621 (2009).
“Magnetic Properties of Transition Metal doped Zn1-xTMxO This Films with and without Intrinsic Defects: A Density Functional Study” Wang, Q., Sun, Q., Jena, P., and Kawazoe, Y. Phys. Rev. B. 79, 115407 (2009).
“Doping Induced Anisotropic Growth in C60” Wu, M. M., Sun, Q., Wang, Q., Jena, P., and Kawazoe, Y. J. Chem. Phys. 130, 184714 (2009).
“Origin of the Anatase to Rutile Phase Conversion in Metal-Doped TiO2” Li, S. and Jena, P. Phys. Rev. B. (Rapid Communications) 79, 201204(2009).
“Polyol-Mediated Synthesis of Ultrafine TiO2 Nanocrystals and Tailored Physiochemical Properties by Ni Doping” Wang, Y., Zhang, L., Li, S., and Jena, P. J. Chem. Phys. 113, 9210(2009).
“N-doped ZnO thin films and nanowires: energetics, impurity distribution, and magnetism” Wang, Q., Sun, Q., Jena, P., and Kawazoe, Y. New J. Phys. 11, 063035 (2009).
“Superhalogen properties of CuFn clusters” Sun, Q., Wang, Q., and Jena, P. J. Chem. Phys. 131, 124301(2009).
“Al13H–: Hydrogen atom site selectivity and the shell model” 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. 131, 121103 (2009).
“Ferromagnetism in semihydrogenated graphene” Zhou, J., Wang, Q., Sun, Q., Chen, X. S., Kawazoe, Y., and Jena, P. Nano Letters 9, 3867 (2009).
“Origin of the unusual stability of B12 and B13+ clusters” Boggavarapu, K., Gopakumar, G., Tho Nguyen, M., Kandalam, A., and Jena, P. J. Inorganic Chem. (communication) 48, 9965 (2009).
“Stabilizing a 22 karat nanogolden cage” Wang, Q., Sun, Q., and Jena, P.: J. Chem. Phys. 131, 204501 (2009).
“Dehydrogentaion from Ti-activated Sodium Alanate” Li, S. and Jena, P. Materials Issues in a Hydrogen Economy, eds. P. Jena, A. K. Kandalam, and Q. Sun, World Scientific (2009) p. 102.
“Computational Design of Nanomaterials for Hydrogen Storage” Sun, Q., Wang, Q., and Jena, P. Materials Issues in a Hydrogen Economy, eds. P. Jena, A. K. Kandalam, and Q. Sun, World Scientific (2009) p. 244.
2008
“Dependence of Magnetism on Doping Concentration in V-doped ZnO” Wang, Q., Sun, Q., and Jena, P Materials Trans. 49, 2469 (2008)
“Ligand Induced Ferromagnetism in ZnO Nanostructures” Wang, Q., Sun, Q., and Jena, P J. Chem. Phys. 129, 164714 (2008)
“Renewable Energy Gains Global Momentum” Fischer, J. R., Buchanan, G. L., Orbach, R., Harnish, R. L., and Jena, P Resource, 15, 9 (2008)
“Global views on advancing renewable energies” Jena , P., Harnish R. L., Fischer, J., and Dresselhaus, M MRS Bulletin, 33, 824 (2008)
“Interaction of gas molecules with Ti-benzene complexes” Chen, G., Jena, P., and Kawazoe, Y J. Chem. Phys. 129, 074305 (2008)
“Photoelectron spectroscopic and theoretical studies of Fem-(coronene)n (m=1,2, n=1,2) complexes” Li, X., Eustis, S., Bowen, K. H., Kandalam, A. K., and Jena, P J. Chem. Phys. 129, 074313 (2008)
“Unique Magnetic Coupling between Mn doped stannaspherenes Mn@Sn12” Kandalam, A. K., Chen, G., and Jena, P Appl. Phys. Lett. 92, 143109 (2008)
“Multi-decker Organometallic Complexes for Hydrogen Storage” Kandalam, A. K., Boggavarapu, K., and Jena, P J. Phys. Chem. 112, 6181 (2008)
“Comment on Magic Rule for AlnHm Clusters” Kiran et al Reply Kiran, B., Jena, P., Li, X., Grubisic, A., Stokes, S. T., Ganterfor, G., Bowen, B., Burgert, R., and Schnockel, H Phys. Rev. Lett. 100, 199702 (2008)
“Optical Properties of Ti3SiC2 and Ti4AlN3” Li, S., Ahuja, R., Barsoum, M. W., Jena, P., and Johansson, B Appl. Phys. Lett. 92, 221907 (2008)
“Role of Catalysts in Dehydrogenation of MgH2 Nanoclusters” Larsson, P., Araujo, C. M., Larsson, J. A., Jena, P., and Ahuja, R Proc. Nat. Academy of Sciences 105, 8227 (2008)
“Vacancy Induced Magnetism in ZnO Thin Films and Nanowires” Wang, Q., Sun, Q. Chen, G, Kawazoe, Y., and Jena, P Phys. Rev. B 77, 205411 (2008)
“Li- and B-decorated cis-polyacetylene – A Computational Study” Li, S. and Jena, P Phys. Rev. B. 77, 193101 (2008)
“Design of Janus Nanoparticles with Atomic Precision: Tungsten-Doped Au nanostructures” Sun, Q., Wang, Q., Jena, P., Kawazoe, Y., and Chen, S. Y ACS Nano 2, 341 (2008)
“Spin conservation accounts for aluminum cluster anion reactivity pattern with O2” Burgert, R., Schnockel, H., Grubisic, A., Li, X., Stokes, S. T., Bowen, K. H., Gantefor, G. F., Kiran, B., and Jena, P Science 319, 438 (2008)
“Storage of molecular hydrogen in Li doped carbon nano peadpod structures” Chen, L., Zhang, Y., Koratkar, N., Nayak, S. N., and Jena, P Phys. Rev. B. 77, 033405 (2008)
2007
“Structure of SiAu16: Can a Si atom be stabilized in a gold cage?” Sun, Q., Wang, Q., Chen, G., and Jena, P J. Chem. Physics, 127, 214706 (2007)
“Oxidation of CO on Fe2O3 Model Surfaces” Kandalam, A., Chatterjee, B., Khanna, S. N., Rao, B. K., Jena, P., and Reddy, B Surface Science 601, 4873 (2007)
“On the structural and energetic properties of the hydrogen absorber Li2Mg(NH)2Araujo, C. M., Scheicher, R. H., Jena, P., and Ahuja, R Appl. Phys. Letters 91, 091924 (2007)
“Firstprinciples Study of Magnetic Properties of V-doped ZnO” Wang, Q., Sun, Q., Jena, P., Hu, Z., Note, R., and Kawazoe, Y Appl. Phys. Letters 91, 063116 (2007)
“Theoretical study of deep-defect states in bulk PbTe and in this films” Hoang, K., Mahanti, S. D., and Jena, P Phys. Rev. B 76, 115432 (2007)
“Closo-alanes (Al4H4, AlnHn+2(4 ≤ n ≤ 8)): A New Chapter in Aluminum Hydride Chemistry” Kiran, B., Jena, P., Li, X., Grubisic, A., Stokes, S. T., Gantefor, G. F., Bowen, K., Burgert, R., and Schnokel, H J. Am. Chem. Soc. 129, 5969 (2007)
A Magic Rule for AlnHm Magic Clusters Kiran, B., Jena, P., Li, X., Grubisic, A., Stokes, S. T., Gantefor, G. F., Bowen, K., Burgert, R., and Schnokel, H Phys. Rev. Letters 98, 256802 (2007)
Dehydrogenation from 3d-transition metal doped NaAlH4: Prediction of New catalysts Blomqvist, A., Araujo, C. M., Ahuja, R., and Jena, P Appl. Phys. Lett. 90, 141904 (2007)
Gold coated nano iron oxide: magnetism and bio-selectivity for amino acids Sun, Q., Wang, Q, Jena, P., Reddy , B.V., Gonzalez, C., and Marquez, M J. Phys. Chem. C 111, 4159 (2007)
Hydrogen Storage in organometallic structures grafted on silsequioxanes Sun, Q., Wang, Q., Jena, P., Reddy, B., and Marquez, M Chem. Mater. 19, 3074 (2007)
Ground State Structure and Photo Electron Spectroscopy of Com(coronene)– Complexes Kandalam, A. K., Boggavarapu, K., Jena, P., Li, X., Grubisic, A., and Bowen, K J. Chem. Phys. 126, 084306 (2007)
Ferromagnetic to Ferrimagnetic Crossover in Cr-doped GaN nanohole arrays Wang, Q., Sun, Q., Jena, P., and Kawazoe, Y Phys. Rev. B. 75, 075312 (2007)
Unexpected Stability of Al4H6: A Borane Analog? Li, X., Grubisic, A., Stokes, S. T., Gentefor, G. F., Bowen, K. H., Boggavarapu, K., Willis, M., Jena, P., Burgert, R., and Schnockel, H Science 315, 356 (2007)
Ab initio Study of Electronic and Magnetic Properties of the Carbon doped Ga1-xMnxN (10-10) surface Wang, Q., Sun, Q., and Jena, P Phys. Rev. B 75, 035322 (2007)
2006
Comment on “Combinatorial Search for Optimal Hydrogen Storage Nanomaterials based on Polymers” Li, S. and Jena, P Phys. Rev. Lett. 97, 209601 (2006)
Structure and Bonding of Au5M (M=Na, Mg, Al, Si, P, S) Majumder, C., Kandalam, A. K., and Jena, P Phys. Rev. B 74, 205437 (2006)
Dehydrogenation Mechanism in Catalyst-activated MgH2Li, S., Jena, P., and Ahuja, R Phys. Rev. B 74, 132106 (2006)
First-principles study of hydrogen storage on Li12C60Sun, Q., Jena, P., Wang, Q., and Marquez, M J. Am. Chem. Soc. 128, 9741 (2006)
A bridge across the disciplines of Physics and Chemistry Castleman, Jr., A. W. and Jena, P Proc. National Academy of Sciences, 103, 10560 (2006)
Clusters: A bridge across the disciplines of environment, materials science, and biology Castleman, Jr., A. W. and Jena, P Proc. National Academy of Sciences, 103, 10554 (2006)
Clusters: A bridge between disciplines Castleman, Jr., A. W. and Jena, P Proc. National Academy of Sciences,103, 10552 (2006)
Hydrogen storage and the 18-electron rule B. Kiran, A. K. Kandalam, and P. Jena J. Chem. Phys. 124, 224703 (2006)
Clustering of Cr in GaN nanotubes and the onset of ferri-magnetic order Q. Wang, Q. Sun, P. Jena, and Y. Kawazoe Phys. Rev. B. 73 , 205320 (2006)
Effect of Ti and metal vacancies on the electronic structure, stability, and dehydrogenation of Na3AlH6: Supercell band-structure formalism and gradient corrected density-functional theory S. Li, P. Jena, and R. Ahuja Phys. Rev.B 73, 214107 (2006)
Dilute magnetic III-V semiconductor spintronics materials: A first-principles approach G. P. Das, B. K. Rao, P. Jena, and Y. Kawazoe Comp. Mat. Science 36, 84 (2006)
Effect of gold coating on the magnetic and structural properties of Fe nano-clusters for biomedical applications: A density functional theory study Q. Sun, A. K. Kandalam, Q. Wang, P. Jena, Y. Kawazoe, and M. Marquez Phys. Rev. B 73, 134409 (2006)
Ferromagnetism in Al1-xCrxN thin films by density functional calculations Q. Wang, A. K. Kandalam, Q. Sun, and P. Jena Phys. Rev. B 73, 115411 (2006)
2005
Interaction of Pd and PdCl2 with cellulose: A theoretical investigation B. Chatterjee, B. V. Reddy, B. K. Rao, S. N. Khanna, and P. Jena J. Phys. Chem. B 109, 23655 (2005)
DFT study of structure and binding energies of Fe-Corannulene complex K. Kandalam, B. K. Rao, and P. Jena J. Phys. Chem. A. 109, 9220 (2005)
Vacancy mediated hydrogen desorption in NaAlH4M. Araujo, S. Li, R. Ahuja, and P. Jena Phys. Rev. B. 72, 165101 (2005)
Magnetic coupling between Cr atoms doped at bulk and surface sites of ZnO Q. Wang, Q. Sun, P. Jena, and Y. Kawazoe Appl. Phys. Lett. 87, 162509 (2005)
Clustering of Ti on C60 surface and its effect on hydrogen storage Q. Sun, Q. Wang, and P. Jena J. Am. Chem. Soc. (communication) 127, 14582, (2005)
Ferromagnetism in Mn doped GaN Nanowires Q. Wang, Q. Sun, and P. Jena Phys. Rev. Lett. 95, 167202 (2005)
Evolution of the Electronic Structure of Be Clusters V. Cerowski, B. K. Rao, S. N. Khanna, P. Jena, S. Ishii, K. Ohno, and Y. Kawazoe J. Chem. Phys. 123, 074329 (2005)
Ferromagnetic Cr doped GaN Nano-wire Q. Wang, Q. Sun, P. Jena, and Y. Kawazoe Nano Letters 5, 1587 (2005)
Ab initio Study of Ferromagnetism in Ga1-xCrxN Thin Film Q. Wang, Q. Sun, P. Jena, and Y. Kawazoe Phys. Rev. B 72, 045435 (2005)
Role of Titanium in Hydrogen Desorption in Sodium Alanates M. Araujo, R. Ahuja, J. M. O. Guillen, and P. Jena Appl. Phys. Letters 86, 251913 (2005)
Storage of molecular hydrogen in B-N cage: Energetics and thermal stability Q. Sun, Q. Wang, and P. Jena Nano Letters 5, 1273 (2005)
First Principles Study of Ferromagnetic Coupling in Zn1-xCrxTe Film Q. Wang, Q. Sun, P. Jena, and Y. Kawazoe J. Appl. Phys. 97, 043904 (2005)
2004
Periodic Table of 3d Metal Dimers and Their Ions G. L. Gutsev, M. D. Mochena, P. Jena, C. W. Bauschlicher Jr., and H. Patridge III J. Chem. Phys. 121, 6785 (2004)
Metastability of a Gold Nano-ring: Density Functional Calculations Q. Sun, Q. Wang, P. Jena, and Y. Kawazoe Phys. Rev. B. 70, 245411 (2004)
Carrier-mediated Ferromagnetism in N Co-doped(Zn, Mn)O (1010) Thin Film Q. Wang, Q. Sun, P. Jena, and Y. Kawazoe Phys. Rev. B. 70, 052408 (2004)
Appearance of Bulk Properties in Tungsten Oxide Clusters Q. Sun, B. K. Rao, P. Jena, D. Stolcic, G. Ganteför, and A. W. Castleman J. Chem. Phys. 121, 9417 (2004)
Electronic Structure and Bonding of Au on SiO2 Cluster: A Nano-bullet for Tumor Q.Sun, Q. Wang, B. K. Rao, and P. Jena Phys. Rev. Lett. 93, 186803 (2004)
Antiferromagnetic Coupling Driven by Bond Length Contraction Near Ga1-xMnxN Film Surface Q. Wang, Q. Sun, P. Jena, and Y. Kawazoe Phys. Rev. Lett. 93, 155501 (2004)
Chemisorption of Atomic and Molecular Oxygen on Au and Ag Cluster Anions: Discrimination of Different Isomers Y. D. Kim, G. Ganteför, Q. Sun, and P. Jena Chem. Phys. Lett. 396, 69 (2004)
Experimental and Theoretical Studies of Inorganic Clusters M4X6( M = W, Mo; X = O,S) Bertram, Y. D. Kim, G. Ganteför, Q. Sun, P. Jena, J. Tamuliene, and G. Seifert Chem. Phys. Lett. 396, 341 (2004)
Ferromagnetism in Cr-doped GaN: A First Principles Calculation G. P. Das, B. K. Rao, and P. Jena Phys. Rev. B. 69, 214422 (2004)
Binding of Butadiene Molecules Mediated by Ni Atom and Ni+ Ion A. K. Kandalam, B. K. Rao, P. Jena, and A. C. Lilly J. Phys. Chem. A 108, 5234 (2004)
Magnetism and Energetics of Mn Doped ZnO (10-10) Thin Films Q. Wang, Q. Sun, B. K. Rao, and P. Jena Phys. Rev. B. 69, 233310 (2004)
First Principles Study of Magnetism in (1120) Zn1-xMnxO Thin Film Q. Wang and P. Jena Appl. Phys. Lett. 84, 4170 (2004)
Geometry and Electronic Structure of Vn(Bz)m Complexes A. K. Kandalam, B. K. Rao, P. Jena, and R. Pandey J. Chem. Phys. 120, 10414 (2004)
Interaction of Magic Gold Cluster with Si60 Cage Q. Sun, Q. Wang, Y. Kawazoe, and P. Jena Eur. Phys. J.D. 29, 231 (2004)
Spectroscopic Signature of Magnetic Bistability in Mn2O– Anion and its Implications for Piezomagnetism at the Nano-Scale S. N. Khanna, P. Jena, W. –J. Zheng, J. M. Nilles, and K. H. Bowen Phys. Rev. B. 69, 144418 (2004)
Competition between Linear and Cyclic Structures in Mono-chromium Carbide Clusters: A Photoelectron Spectroscopy and Density Functional Study, H. –J. Zhai, L. –S. Wang, P. Jena, G. L. Gutsev, and C. W. Bauschlicher, Jr. J. Chem. Phys. 120, 8996 (2004)
Effect of Sequential Oxidation on the Electronic Structure of Tungsten Clusters Q. Sun, B. K. Rao, P. Jena, D. Stolcic, G. Ganteför and Y. Kawazoe Chem. Phys. Lett. 387, 29 (2004)
Interactions of Au Cluster Anions with Oxygen Q. Sun, P. Jena, Y. D. Kim, M. Fischer and G. Ganteför J. Chem. Phys. 120, 6510 (2004)
Comment on “Fully Coordinated Silica Nanoclusters (SiO2)nMolecular Rings” Q. Sun, Q. Wang, and P. Jena Phys. Rev. Lett. 92, 039601 (2004)
Soft Breakdown of an Insulating Nano-wire in an Electric Field Q. Sun, Q. Wang, Y. Kawazoe, and P. Jena Nanotechnology 15, 260 (2004)
2003
Anomalous Behavior of Atomic Hydrogen Interacting with Au Clusters S. Buckart, G. Gantefor, Y. D. Kim, and P. Jena J. Am. Chem. Soc. 125, 14205 (2003)
Nitrogen Induced Magnetic Transition in Small Chromium Clusters Q. Wang, Q. Sun, B. K. Rao, P. Jena, and Y. Kawazoe J. Chem. Phys. 119, 7124 (2003)
Geometry and Energetics of Si60 Isomers, Q. Sun Q. Wang, P. Jena, J. Z. Yu, and Y. Kawazoe Science and Technology of Advanced Materials 4, 361 (2003)
Ferromagnetism in Mn Doped GaN: From Clusters to Crystals G. P. Das, B. K. Rao, and P. Jena Phys. Rev. B. 68, 035207 (2003)
Ferrimagnetism in Mn7 cluster S. N. Khanna, B.K. Rao, P. Jena, and M. Knickelbein Chem. Phys. Lett. 378, 374 (2003)
First Principles Studies of Geometry and Energetics of Si36 Cluster Q. Sun, Q. Wang, P. Jena, S. Waterman, and Y. Kawazoe Phys. Rev. A 67, 063201 (2003)
Stability and Magnetic Properties of Iron Atoms Encapsulated in Si Clusters S. N. Khanna, B. K. Rao, P. Jena, P., S. K. Nayak Chem. Phys. Lett. 373, 433 (2003)
Atomic Structure, Binding Energy, and Magnetic Properties of Iron Atoms Supported on a Polyatomatic Hydrocarbon L. Senapati, S. K. Nayak, B.K. Rao, and P. Jena J. Chem. Phys. 118, 8671 (2003)
Stabilization of Si60 Cage Structure Q. Sun, Q. Wang, P. Jena, B. K. Rao, and Y. Kawazoe Phys. Rev. Lett. 90, 135503 (2003)
Direct Observation of Key Reaction Intermediates on Gold Clusters Stolcic, M. Fischer, G. Gantefor, Y. C. Kim, Q. Sun, and P. Jena J. Am. Chem. Soc. (Communications) 125, 2848 (2003)
2002
Design of Heterostructure Peapod Using Magic Si Clusters Q. Sun, Q. Wang, Y. Kawazoe, and P. Jena Phys. Rev. B. 66 245425 (2002)
Giant Magnetic Moments of Nitrogen Stabilized Mn Clusters and its Relevance to Ferromagnetism in Mn Doped GaN B. K. Rao and P. Jena Phys. Rev. Lett. 89, 185504 (2002)
Electronic Structure of Sub-stoichiometric Fe-Al Intermetallics G. P. Das, B. K. Rao, P. Jena, and S. C. Deevi Phys. Rev. B. 66 184203 (2002)
Spectroscopy of Nin(Benzene)m Anion Complexes B. K. Rao and P. Jena J. Chem. Phys. 117, 5234 (2002)
Magic Numbers in Metallo-Inorganic Clusters: Chromium Encapsulated in Silicon Cages S. N. Khanna, B. K. Rao, and P. Jena Phys. Rev. Lett. 89, 016803 (2002)
First Principles Calculations of Metal Stabilized Si20 Cages Q. Sun, Q. Wang, T. M. Briere, V. Kumar, Y. Kawazoe, and P. Jena Phys. Rev. B. 65, 235417 (2002)
Electronic Signature of the Magicity and Ionic Bonding in Al13X (X = Li-K) Clusters S. N. Khanna, B. K. Rao, and P. Jena Phys. Rev. B. 65, 125105 (2002)
Caging of Ni clusters by Benzene Molecule and its Subsequent Loss of Magnetism B. K. Rao and P. Jena J. Chem. Phys. 116, 1343 (2002)
2001
Electronic Structure of Chromium Oxide Molecules, CrOn and CrOn–(n = 1-5) from Photoelectron spectroscopy and ab initio calculations G. L. Gutsev, P. Jena, H. Wu, and L. –S. Wang J. Chem. Phys. 115, 7935 (2001)
Relationship Between Photo-electron Spectroscopy and Magnetic Moment of Ni7 Clusters S. N. Khanna, M. Beltran, and P. Jena Phys. Rev. B. 6423(23), (2001)
Effect of Atomic Relaxation on the Magnetic Moment of Fe, Co, and Ni Dimers Supported on Cu(001) S. K. Nayak, P. Jena, V. Stepanyuk, and W. Hergert J. Surface Science 491, 219 (2001)
Magnetic Excitations in Co2 Dimer G. L. Gutsev, S. N. Khanna, and P. Jena Chem. Phys. Lett. 345, 481 (2001)
Electronic Structure of Sub-stoichiometric Iron-Aluminide Clusters B. V. Reddy, A. C. Lilly, S. C. Deevi, and P. Jena J. Phys. Condens. Matter. 13, 8363 (2001)
Structure and Magnetic Properties of Fe-Ni Clusters B. K. Rao, S. Ramos de Debiaggi, and P. Jena Phys. Rev. B. 64, 024418 (2001)
Energetics and Electronic Structure of Carbon Doped Aluminum Clusters B. K. Rao and P. Jena J. Chem. Phys. 115, 778 (2001)
Geometry, Electronic Structure and Energetics of Copper Doped Aluminum Clusters S. N. Khanna, C. Ashman, B. K. Rao, and P. Jena J. Chem. Phys. 114, 9792 (2001)
Electronic Structure and Chemical Bonding of 3d-metal Dimers ScX, X = Sc to Zn. G. L. Gutsev, P. Jena, B. K. Rao, and S. N. Khanna J. Chem. Phys. 114, 10738 (2001)
Electronic Structure and Properties of Transition Metal Benzene Complexes R. Pandey, B. K. Rao, P. Jena, M. A. Blanco J. Am. Chem. Soc. 123, 3799 (2001)
Magnetic Moment and Photo-detachment Spectroscopy of Ni5 Clusters S. N. Khanna and P. Jena Chem. Phys. Lett. 336, 467 (2001)
AlH3 and Al2H6: Magic Clusters with Unmagical Properties B. K. Rao, P. Jena, S. Burkart, G. Ganteför, and G. Seifert Phys. Rev. Lett. 86, 692 (2001)
2000
Experimental and Theoretical Study of Photoelectron Spectra of MnOx– (X = 1-3) Clusters G. L. Gutsev, B. K. Rao, P. Jena, Li Xi, and L. –S. Wang J. Chem. Phys. 112, 1473 (2000)
Systematic Study of Oxo, Peroxo, and Superoxo Isomers of 3d-metal Dioxides and their Anions G. L. Gutsev, B. K. Rao, and P. Jena J. Phys. Chem. A. 104, 11961 (2000)
Electronic Structure and Transport Properties of Fe-Al Alloys B. V. Reddy, P. Jena, and S. C. Deevi Intermetallics 8, 1197 (2000)
Isomers of Al13 Cluster and Their Interaction with Alkali Atoms B. K. Rao, S. N. Khanna, and P. Jena Phys. Rev. B 62, 4666 (2000)
Unambiguous Assignment of the Ground State of a Nearly Degenerate Cluster G. L. Gutsev, S. N. Khanna, and P. Jena Phys. Rev. B. 62, 1604 (2000)
Alkalization of Aluminum Clusters B. K. Rao and P. Jena J. Chem. Phys. 113, 1508 (2000)
Electronic Structure of 3d-metal Monoxide Anions G. L. Gutsev, B. K. Rao, and P. Jena J. Phys. Chem. A 104, 5374 (2000)
Unique Magnetic Signature of Transition Metal Atoms Supported on Benzene R. Pandey, B. K. Rao, P. Jena, and J. M. Newsam Chem. Phys. Lett. 321, 142 (2000)
1999
Isomerism and Novel Magnetic Order in Mn13 Cluster S. K. Nayak, M. Nooijen, and P. Jena J. Phys. Chem. 103, 9853 (1999)
Structure and Magnetic Ordering in Cr8 and Cr13 Clusters B. V. Reddy, S. N. Khanna, and P. Jena Phys. Rev. B. 60, 15597 (1999)
On the origin of the Unusual Stability of MnO4G. L. Gutsev, B. K. Rao, P. Jena, X. Li, and L. –S. Wang Chem. Phys. Lett.312, 598 (1999)
A Search for “Quadrupole Bound” Anions G. L. Gutsev, P. Jena, and R. J. Bartlett J. Chem. Phys., 111, 504 (1999)
Photodecomposition of MnO4–: A Theoretical Study G. L. Gutsev, B. K. Rao, and P. Jena J. Phys. Chem. A. 103, 10819 (1999)
Structure, Stability and Magnetic Properties of FeOn– (n=1-4) Clusters G. L. Gutsev, S. N. Khanna, B. K. Rao, and P. Jena J. Phys. Chem. 103, 5812 (1999)
Evolution of the Electronic Structure and Properties of Neutral and Charged Aluminum Clusters: A Comprehensive Analysis B. K. Rao and P. Jena J. Chem. Phys. 111, 1890 (1999)
FeO4: A Unique Example of Closed Shell Cluster Mimicking a Super-halogen G. L. Gutsev, S. N. Khanna, B. K. Rao, and P. Jena Phys. Rev. A. 59, 3681 (1999)
Structure and Stability of AlX and AlX– Species G. L. Gutsev, P. Jena, and R. J. Bartlett J. Chem. Phys.110, 2928 (1999)
Observation of Spin-protected High Energy Isomer of Al4N– Cluster S. K. Nayak, B. K. Rao, P. Jena, and L. –S. Wang Chem. Phys. Lett. 301, 379 (1999)
Electronic Structure and Magnetism of Rhn (n=2-13) Clusters B. V. Reddy, S. K. Nayak, S. N. Khanna, B. K. Rao, and P. Jena Phys. Rev. B. 59, 5214 (1999)
Atomic Structure, Stability, and Magnetic Properties of Small MnO Clusters S. K. Nayak and P. Jena J. Am. Chem. Soc. 121, 644 (1999)
Thermodynamical Stability of CH3ONO and CH3ONO–: A Coupled Cluster and Hartree-Fock-Density-Functional-Theory Study G. L. Gutsev, P. Jena, and R. J. Bartlett J. Chem. Phys. 110, 403 (1999)
1998
Thermodynamics of Ni Clusters S. K. Nayak, S. N. Khanna, B. K. Rao, and P. Jena J. Phys. Chem., 10, 10853 (1998)
Optically induced Magnetism in Cobalt Iron-Cyanide G. L. Gutsev, B. V. Reddy, S. N. Khanna, B. K. Rao, and P. Jena Phys. Rev. B, 58, 14131 (1998)
Two Thermodynamically Stable States in SiO- and PN G. L. Gutsev, P. Jena, and R. J. Bartlett Phys. Rev. A. 58, 4972 (1998)
Equilibrium Geometries, Electronic Structure, and Magnetic Properties of Small Mn Clusters S. K. Nayak, B. K. Rao, and P. Jena J. Phys. Chem. 10, 10863 (1998)
Chemically Induced Magnetic Transition in Transition Metal Systems S. E. Weber, B. V. Reddy, B. K. Rao, and P. Jena Chem. Phys. Lett. 295, 175 (1998)
Giant Magnetic Moments and Magnetic Bistability of Stoichiometric MnO Clusters S. K. Nayak and P. Jena Phys. Rev. Lett. 81, 2970 (1998)
Structure and Stability of BF3*F and AlF3*F Superhalogens G. L. Gutsev, P. Jena, and R. J. Bartlett Chem. Phys. Lett. 292, 289 (1998)
Electric Quadropole Moments and Electron Affinities of Atoms from H to Cl: A Coupled Cluster Study G. L. Gutsev, P. Jena, and R. J. Bartlett Chem. Phys. Lett. 291, 547 (1998)
Atomic and Electronic Structure of Neutral and Charged SinOm Clusters S. K. Nayak, B. K. Rao, S. N. Khanna, and P. Jena J. Chem. Phys. 109, 1245 (1998)
Anomalous Magnetism of Small Mn Clusters S. K. Nayak and P. Jena Chem. Phys. Lett. 289, 473 (1998)
Signature of Crystalline Order in Ultra-small Metal-oxide Clusters B. V. Reddy and P. Jena Chem. Phys. Lett. 288, 253 (1998)
Physics of Ni Clusters: II. Electronic Structure and Magnetic Properties B. V. Reddy, S. K. Nayak, S. N. Khanna, B. K. Rao, and P. Jena J. Phys. Chem. 102, 1748 (1998)
Evolution of Bonding in AlnN Clusters: A Transition from Non-metallic to Metallic Character S. K. Nayak, S. N. Khanna, and P. Jena Phys. Rev. B 57, 3787 (1998)
Dynamics and Instabilities near the Glass Transition: From Clusters to Crystals S. K. Nayak, P. Jena, K. D. Ball, S. B. Berry J. Chem. Phys. 108, 234 (1998)
1997
Isomerism of Ni Cluster Anions and its Role on Photodetachment Spectroscopy S. E. Weber and P. Jena Chem. Phys. Lett. 281, 401 (1997)
Magnetism of Free and Supported Vanadium Clusters S. E. Weber, B. K. Rao, P. Jena, W. Hergert, V. S. Stepanyuk, K. Wildberger, R. Zeller, and P. H. Dederichs J. Phys. Condensed Matter 9, 10739 (1997)
Relationship Between Magnetism, Topology, and Reactivity of Rh Clusters S. K. Nayak, S. E. Weber, P. Jena, K. Wildberger, R. Zeller, P. H. Dederichs, V. S. Stepanyuk, and W. Hergert Phys. Rev. B 56, 8849 (1997)
(BAl12)Cs: A Cluster Assembled Solid C. Ashman, S. N. Khanna, F. Liu, P. Jena, T. Kaplan, and M. Mostoller Phys. Rev. B 55, 15868 (1997)
Magic Numbers in Supported Metal Clusters S. K. Nayak, P. Jena, V. S. Stepanyuk, W. Hergert, and K. Wildberger Phys. Rev. B., 56, 6952 (1997)
Magnetic Bistability of Supported Mn Clusters V. S. Stepanyuk, W. Hergert, S. K. Nayak, and P. Jena Surf. Sci. Lett. 384, L892 (1997)
Atomic and Electronic Structure of Neutral and Charged Boron and Boron-Rich Clusters J. Niu, B. K. Rao, and P. Jena J. Chem. Phys., 107, 132 (1997)
Electronic Structure and Binding Energies of Hydrogen-decorated Vacancies in Ni H. Zheng, B. K. Rao, S. N. Khanna, and P. Jena Phys. Rev. B., 55. 4174 (1997)
Physics of Ni Clusters: Energetics and Equilibrium Geometries S. K. Nayak, S. N. Khanna, B. K. Rao, and P. Jena J. Phys. Chem., 101, 1072 (1997)
Electronic Structure of Light Metal Hydrides P. K. Khowash, B. K. Rao, T. McMullen, and P. Jena Phys. Rev. B. 55, 1454 (1997)
1996
Equilibrium Structure and Bonding of Small Iron-Carbon Clusters B. Nash, B. K. Rao, and P. Jena J. Chem. Phys. 105, 11020 (1996)
Atomic structure of Nb Cluster Isomers and their Role on Reactivity S. K. Nayak, S. N. Khanna, B. K. Rao, and P. Jena Chem. Phys. Lett., 256 588 (1996)
Evidence for a New Class of Solids: First Principles Study of K(Al13) Liu, M. Mostoller, T. Kaplan, S. N. Khanna, and P. Jena Chem. Phys. Lett., 248, 213 (1996)
Structure and Properties of Ni7 Isomers S. K. Nayak, B. V. Reddy, S. N. Khanna, B. K. Rao, and P. Jena Chem. Phys. Lett, 253 390 (1996)
Anomalous Spectroscopy of Li4 Clusters B. K. Rao, P. Jena, and A. K. Ray Phys. Rev. Lett. 76, 2878 (1996)
1995
Quantum Diffusion of Muonium in Alkali Halides T. McMullen, J. Meng, J. M. Vail, and P. Jena Phys. Rev. B. 51, 15879 (1995)
Atomic Clusters: Building Blocks for a Class of Solids S. N. Khanna and P. Jena Phys. Rev. B. 51, 13705 (1995)
Interaction of H2 and He with Metal Atoms, Clusters and Ions J. Niu, B. K. Rao, P. Jena, and M. Manninen Phys. Rev. B. 51, 4475 (1995)
Reverse Isotope Effect on the Superconductivity of PdH, PdD, and PdT. M. Yussouff, B. K. Rao, and P. Jena Sol. State. Commun. 94, 549 (1995)
1994
Atomic Clusters on Surfaces: Interaction, Structure, and Stability A. Antonelli, S. N. Khanna, and P. Jena Brazillian J. Phys. 24, 948 (1994)
The Origin of Anomalous Bond Dissociation Energies of V+(H2)n Clusters J. Niu, B. K. Rao, S. N. Khanna, and P. Jena Chem. Phys. Lett. 230, 299 (1994)
Magnetic Properties of Transition Metal Superlattices B. V. Reddy, S. N. Khanna, P. Jena, M. R. Press, and S. Jaswal J. Mas. Mag. Res., 130, 255 (1994)
Designing Ionic Solids from Metallic Clusters S. N. Khanna and P. Jena Chem. Phys. Lett., 219, 479 (1994)
Reactivity of Hydrogen with Open and Closed Shell Metal Clusters S. N. Khanna and P. Jena Chem. Phys. Lett. 218, 383 (1994)
1993
Thermal Stability of Supported Metal Clusters A. Antonelli, S. N. Khanna, and P. Jena Phys. Rev. B. 48, 8263 (1993)
Interplanar Relaxation at the (0001) surface of Be A. Antonelli, S. N. Khanna, and P. Jena Surf. Sci. 289, L614 (1993)
Stability of Clusters in Two Dimensions A. K. Ray, B. K. Rao, and P. Jena Phys. Rev. B 48, 14702 (1993)
Magnetism of AlMn Quasicrystals Liu, S. N. Khanna, L. Magaud, P. Jena, v. de Coulon, F. Reuse, S. S. Jaswal, X. G. He, and F. Cyrot-Lackmann Phys. Rev. B. 48, 1295 (1993)
Band Structures of Solids Composed of Metal Clusters M. Manninen, Mansikka-aho, S. N. Khanna, and P. Jena Solid St. Commun. 85, 11 (1993)
1992
Clusters with Novel Propertities P. Jena, S. N. Khanna, and B. K. Rao Int. J. Mod. Phys. B6, 3657 (1992)
Electronic, Magnetic, and Geometric Structure of Metallo-carbohedrenes B. V. Reddy, S. N. Khanna, and P. Jena Science 258, 1640, (1992)
On Assembling Crystals From Clusters S. N. Khanna and P. Jena Phys. Rev. Lett. 69, 1664 (1992)
Optical Resonances in Bimetallic Clusters and Their Relation to Electronic Structure C. Yannouleas, P. Jena, and S. N. Khanna Phys. Rev. B46, 9751 (1992)
Comment on “Patterns and Barriers for Fission of Charged Small Metal Clusters” P. Jena, S. N. Khanna, and C. Yannouleas Phys. Rev. Lett. 69, 1471 (1992)
Thermal Stability and Structural Transition in Be Micro-Clusters Z. Cai, S. D. Mahanti, A. Antonelli, S. N. Khanna, and P. Jena Phys. Rev. B. 46, 7841 (1992)
Hydrogen Uptake by an Alkali Metal Ion B. K. Rao and P. Jena Euro. Phys. Lett. 20, 307 (1992)
Binding of Hydrogen Molecules by a Transition Metal Ion J. Niu, B. K. Rao, and P. Jena Phys. Rev. Lett. 68, 2277 (1992)
Role of Excess Electrons on the Stability of Cluster Hydrides B. K. Rao, S. N. Khanna, and P. Jena Phys. Rev. B. 45, 13 631 (1992)
Novel phenomena in charged clusters S. N. Khanna and P. Jena Nanostructured Materials 1, 137 (1992)
1991
Simulation of Muonium Quantum Diffusion Including Self-Consistent Electronic Structure in Alkali Halides J. M. Vail, T. McMullen, J. Meng, and P. Jena Radiation Effects in Solids, 119-121, 593, (1991)
Limitation on the success of the Jellium Model for Metal Clusters L. Magaud, S. N. Khanna, and P. Jena Chem. Phys. Lett. 183, 333 (1991)
Electronic Structure of LiMgH3 Class of Compounds. I. Cluster Calculations Y. Li, B. K. Rao, T. McMullen, P. Jena, and P. Khowash Phys. Rev. B. 44, 6030 (1991)
Screening of a Positive Muon by a Semion Gas T. McMullen, P. Jena, and S. N. Khanna Int. J. Mod. Phys. 5, 1579 (1991)
Energetics and electronic structure of hydrogenated clusters P. Jena, B. K. Rao, and S. N. Khanna J. Less Common Metals 172-174, 387 (1991)
Theory of hydrogen pairing in metals S. E. Weber, F. Liu, S. N. Khanna, B. K. Rao, and P. Jena J. Less Common Metals 172-174, 485 (1991)
Positron trapping at defects in copper oxide superconductors T. McMullen, P. Jena, S. N. Khanna, Y. Li, and K. O. Jensen Phys. Rev. B 43, 10422 (1991)
Magnetism of Small Vanadium Clusters F. Liu, S. N. Khanna, and P. Jena Phys. Rev. B 43, 8179 (1991)
Geometries and Binding Energies of Small Be Clusters Using Various Levels of Approximations for Exchange and Correlation: A Comparative Study B. K. Rao, S. N. Khanna, J. Meng, and P. Jena Z. Phys. D 18, 171 (1991)
Electronic Shell Structure and the crystal field splitting in simple metal clusters M. Manninen and P. Jena Euro. Phys. Lett. 14, 643 (1991)
Ferromagnetism in small clusters J. Merikoski, J. Timonen, M. Manninen, and P. Jena Phys. Rev. Lett. 66, 938 (1991)
Energetics and electronic structure of hydrogenated metal clusters B. K. Rao, S. N. Khanna, and P. Jena Phys. Rev. B 43, 1416 (1991)
1990
Molecular view of the interfacial adhesion in aluminum-silicon carbide metal-matrix composites B. K. Rao and P. Jena Appl. Phys. Lett. 57, 2308 (1990)
Hole Trapping in LixNi1-xO J. Meng, J.M. Vail, and P. Jena J. Phys. Condensed Matter 2, 10371 (1990)
Liu et. al. Reply F. Liu, L. Feng, M.S.S. Challa, S. N. Khanna, and P. Jena Phys. Rev. Lett. 65, 1169 (1990)
Reaction Induced Excitations of Clusters, P. Jena, S. N. Khanna, and B. K. Rao Chem. Phys. Lett. 171, 439 (1990)
Quantum Size Effect on the Magnetism of Finite Systems F. Liu, S. N. Khanna, and P. Jena Phys. Rev. B 42, 976 (1990)
Energetics, electronic structure, and positron annihilation studies of carbon-vacancy complexes in Fe M.R. Press, S. N. Khanna, P. Jena, and M. J. Puska Z. Phys. B81, 281 (1990)
Theoretical Study of Muon Induced Soliton in Polyacetylene B. K. Rao, P. Jena, and J.A. Darsey Phys. Rev. B 42, 3052 (1990)
Charge State Stability of Ni and Cu Impurities in MgO J. Meng, J.M. Vail, A.M. Stoneham, and P. Jena Phys. Rev. B 42, 1156 (1990)
Effect of Size and Dimensionality on the Magnetic Moment of Transition Metals F. Liu, L. Feng, S. N. Khanna, and P. Jena J. Appl. Phys. 67, 4484 (1990)
Ab-initio tight binding theory for the electronic structure F. Liu, S. N. Khanna, and P. Jena J. Non Crystalline Solids 117/118, 297 (1990)
Metastability of Doubly Charged Au Dimer Li Yi, S. N. Khanna, and P. Jena Phys. Rev. Lett. 64, 1188 (1990)
Energetics and electronic structure of In on Cu (l00) surface Li Yi, M.R. Press, S. N. Khanna, P. Jena, and M. Yussouff Phys. Rev. B 41, 4930 (1990)
Nature of short range interaction of deuterium atoms in Pd F. Liu, B.K Rao, and P.Jena Solid St. Commun. 72, 891 (1990)
1989
Theory of Hydrogen Pairing in Yttrium F. Liu, M.S.S. Challa, S. N. Khanna, and P. Jena Phys. Rev. Lett. 63, 1396 (1989)
Self-consistent phonon approach to thermal vibrations in model small cluster S. Shimamura, S. N. Khanna, and P. Jena Phys. Rev. B 40, 2459 (1989)
Magnetism and Local Order: II. Self-consistent cluster calculations M.R. Press, S. N. Khanna, and P. Jena Phys. Rev. B 40, 399 (1989)
Magnetism and local order: Ab-initio tightbinding theory F. Liu, M.R. Press, S. N. Khanna, and P. Jena Phys. Rev. B 39, 69l4 (l989)
Charge exchange reactions in metal clusters: Role of magic numbers S. N. Khanna, P. Jena, and B. K. Rao Phys. Rev. B 40, 966 (1989)
Magnetism and local order F. Liu, M.R. Press, S. N. Khanna, and P. Jena Z. Phys. D12, 361 (1989)
1988
Quantum chemical study of adhesion at the Al/SiC interface S. Li, R.J. Arsenault, and P. Jena J. Appl. Phys. 64, 6246 (l988)
Theoretical study of the geometry of Mn5 D. D. Shillady, P. Jena, B. K. Rao, and M.R. Press Int. J. Quant. Chem. Symposium 22, 23l (l988)
Electron localization in charged metal clusters B. K. Rao and P. Jena Int. J. Quant. Chem. Symposium 22, 287 (l988)
Simple theory of the electronic structure: Cluster to crystals L. Feng, M.R. Press, S. N. Khanna, and P. Jena Phys. Rev. B 38, 5760 (l988)
Electronic structure of LiBeH3. M.R. Press, B.K. Rao, and P. Jena Phys. Rev. B 38, 2380 (1988)
Electronic structure and geometries of hetero-atomic clusters B. K. Rao and P. Jena Phys. Rev. B 37, 2867 (1988)
Atomic relaxations around vacancies and voids in molybdenum and their effects on trapped positron lifetime S. N. Khanna, B. K. Rao, P. Jena, and M. J. Puska Phys. Rev. B 37, 6 (1988)
1987
Stability of doubly charged transition metal dimmers L. Feng, M.R. Press, S. N. Khanna, and P. Jena Phys. Rev. Lett. 59, 2562 (l987)
Electronic structure, magnetic behavior, and stability of NiP M.R. Press, S. N. Khanna, and P. Jena Phys. Rev. B 36, 5446 (1987)
Hydrogen decoration of In-vacancy complexes in Ni M. J. Puska, P. Jena, and R. M. Nieminen Phys. Rev. B 35, 6059 (1987).
Spontaneous fragmentation of multiply charged clusters B. K. Rao, P. Jena, M. Manninen, and R. M. Nieminen Phys. Rev. Lett. 58, 1188 (1987)
Evolution of the electronic and structural properties of micro-clusters B. K. Rao, S. N. Khanna, and P. Jena Phys. Rev. B 36, 953 (1987)
1986
Structural and electronic properties of compound metal clusters B. K. Rao, S. N. Khanna, and P. Jena Z. Phys. D 3, 219 (1986)
Fragmentation channels and their relationship to magic number studies of micro clusters P. Jena, B. K. Rao, and R.M. Nieminen Solid St. Commun. 59, 509 (1986)
Abinitio studies of the electronic structure of micro-clusters B. K. Rao, S. N. Khanna, and P. Jena Ultra-microscopy 20, 51 (1986)
Equilibrium geometries, magic numbers, and electronic structure of carbon clusters B. K. Rao, S. N. Khanna, and P. Jena Solid St. Commun. 58, 53 (1986)
Molecular cluster calculations of the electronic structure of lithium hydrides B. K. Rao and P. Jena J. Phys. C 19, 5167 (1986)
Modelling of metal clusters as fragments of crystalline solids B. K. Rao and P. Jena J. Phys. F. 16, 461 (1986)
1985
Equilibrium geometries of small metal clusters and their relationship to crystalline structure B. K. Rao, S. N. Khanna, and P. Jena Solid St. Commun. 56, 731 (1985)
Electronically driven magnetic transition and dimensionality cross-over in Li4 cluster B. K. Rao, S. N. Khanna, and P. Jena Chem. Phys. Lett. 121, 202 (1985)
Physics of small metal clusters: topology, magnetism, and electronic structure B. K. Rao and P. Jena Phys. Rev. B 32, 2058 (1985)
Relationship between topological and magnetic order in small metal clusters B. K. Rao, P. Jena, and M. Manninen Phys. Rev. B 32, 477 (1985)
Hartree-Fock interaction between a helium atom and lithium metal: A test of the effective medium theory B. K. Rao, P. Jena, D. D. Shillady, A. Hinterman, and M. Manninen Solid St. Commun. 55, 725 (1985)
Role of elastic and electronic interactions in trapping of hydrogen by impurities in transition metals P. Jena, R. M. Nieminen, M. J. Puska, and M. Manninen Phys. Rev. B 31, 7612 (1985)
Nuclear quadrupole interaction due to point defects in aluminum – effect of host lattice structure M. J. Ponnambalam and P. Jena Phys. Rev. B 31, 5680 (1985)
On the Switendick Criterion for Stable Hydrides B. K. Rao and P. Jena Phys. Rev. B 31, 6726 (1985)
Positron annihilation in helium and krypton decorated micro voids in fcc metals P. Jena and B. K. Rao Phys. Rev. B 31, 5634 (1985)
1984
Theory of fractional Knight shift in liquid binary alloys P. Jena, G. B. Taggart, and B. K. Rao Phys. Rev. B 30, 6826 (1984)
Effect of symmetry breaking on hydrogen site preference in small metal clusters B. K. Rao, P. Jena, and M. Manninen Phys. Rev. Lett. 53, 2300 (1984)
Structural properties of micro-crystallites B. K. Rao, P. Jena, and D. D. Shillady Phys. Rev. B 30, 7293 (1984)
Effect of crystal potential on electric field gradient calculations due to impurities in cubic metals M. J. Ponnambalam and P. Jena Solid St. Commun. 52, 411 (1984)
Charge densities, interionic potentials, and phonon frequencies in Al P. Jena, D. Esterling, and M. Manninen J. Phys. F. 14, 2017 (1984)
Electronically induced trapping of hydrogen by impurities in niobium M. Manninen, M. J. Puska, R. M. Nieminen, and P. Jena Phys. Rev. B 30, 1065 (1984)
Effect of zero-point motion on the superconducting transition temperature of PdH(D) P. Jena, J. Jones, and R. M. Nieminen Phys. Rev. B 28, 4140 (1984)
Distribution of electric field gradients around impurities in Al M. J. Ponnambalam and P. Jena Hyperfine Int. 20, 65 (1984)
Muonic states in uniaxially strained iron P. Jena, M. Manninen, R. M. Nieminen, and M. J. Puska Phys. Rev. B 29, 4170 (1984)
Cluster calculations of the interaction of hydrogen with lattice defects in Li D. Shillady and P. Jena Hyperfine Int. 17-19, 247 (1984)
1983
Evidence of magnetically induced electronic and phonon anomalies in cubic Pd2MnSn K. K. Wang, P. Boolchand, J. Scanlon, and P. Jena J. Phys. F. 13, 1547 (1983)
1982
Positron annihilation as a probe for impurities trapped by vacancy clusters P. Jena and M. J. Ponnambalam Phys. Rev. B 26, 5264 (1982)
1981
Ab-initio calculation of interionic potentials and electronic properties of a simple metal-A1 M. Manninen, P. Jena, R. Nieminen, and J. K. Lee Phys. Rev. B 24, 7057 (1981)
Positron annihilation in metal vacancy – hydrogen complexes P. Jena, M. J. Ponnambalam, and M. Manninen Phys. Rev. B 24, 2884 (1981)
Screening of an atomic impurity in electron liquid M. P. Das, P. Jena, and M. J. Ponnambalam J. Phys. Soc. 50, No. 7 (1981)
Theory of electric field gradient due to a point defect in a cubic metal M. J. Ponnambalam and P. Jena Phys. Rev. Lett. 46, 610 (1981)
Abinitio calculation of the temperature dependence of electric field gradient in Be J. Rath and P. Jena Phys. Rev. B 23, 3823 (1981)
Theory of impurity hyperfine field systematics in ferromagnetic hosts P. Jena and M. Manninen Hyperfine Int. 9, 405 (1981)
1980
Volume dependence of the magnetic properties of alkali metals M. Manninen and P. Jena J. Phys. F. 10, 1567 (1980)
Temperature dependence of impurity resistivity due to hydrogen in metals M. Manninen and P. Jena Solid St. Commun. 34, 179 (1980)
Self-consistent calculation of hyperfine fields at impurity sites in ferromagnetic hosts M. Manninen and P. Jena Phys. Rev. B 22, 2411 (1980)
1979
Model of electronic structure of hydrogen in metals. Pd-H P. Jena, F.Y. Fradin and D.E. Ellis Phys. Rev. B 20, 3543 (1979)
Hyperfine field distribution in Fe3Si1-xAR alloys and a theoretical interpretation T. Burch, K. Raj, P. Jena, V. Niculescu, J.I. Budnick and W.B. Muir Phys. Rev. B 19, 2933 (1979)
Effect of zero-point motion on the hyperfine field at an interstitial positive muon site in ferromagnetic Ni J. Rath, M. Manninen, P. Jena and C.S. Wang Solid St. Commun. 31, 1003 (1979)
1978
Electric field gradient at Cu nuclei due to an interstitial positive muon P. Jena, S.G. Das and K.S. Singwi Phys. Rev. Lett. 40, 264 (1978)
Systematics in the Knight shift of rare-earth monopnictides P. Jena and D.J Lam Phys. Rev. B 17, 1 (1978)
Selfconsistent screening of a positive muon in a spin-polarized electron gas P. Jena, K.S. Singwi and R. Nieminen Phys. Rev. B 17, 30l (1978)
Isotope effect on the electronic spin density of PdH superconductor P. Jena, C. L. Wiley and F.Y. Fradin Phys. Rev. Lett. 40, 578 (1978)
Temperature dependence of nuclear quadrupole interaction in Mg P. Jena Phys. Rev. B 17, 1046 (1978)
Heat of solution of hydrogen in Al and Mg P. Jena and K.S. Singwi Phys. Rev. B 17, 1592 (1978)
Electronic structure of hydrogen in simple metals P. Jena and K.S. Singwi Phys. Rev. B 17, 3518 (1978)
Hyperfine field systematics at nonmagnetic ions in ferromagnetic alloys P. Jena and D. J. W. Geldart J. Mag. Mag. Mat. 8, 99 (1978)
Nonlinear electron density distribution around point defects in simple metals-I. Formulation A.K. Gupta, P. Jena, and K.S. Singwi Phys. Rev. B 18, 2712 (1978)
Nonlinear electron density distribution around point defects in simple metals-II. Applications P. Jena, A. K. Gupta, and K.S. Singwi Phys. Rev. B 18, 2723 (1978)
On the feasibility of using positive muons as probes of defect structure P. Jena Solid St. Commun. 27, 1249 (1978)
129 I magnetic hyperfine structure in the Heusler alloys Pd2MnSb and PdMnSb P. Boolchand, M. Tenhover, and P. Jena Phys. Rev. B 18, 3393 (1978)
Conduction electron polarization in intermetallic actinide compounds P. Jena, R. Emmons, D.J. Lam, and D.K. Ray Phys. Rev. B 18, 3562 (1978)
1977
Positive muon as a probe of magnetization density in ferromagnetic metal vacancies P. Jena Phys. Lett. 60A, 50 (1977)
Positron annihilation in small metal voids P. Jena , A.K. Gupta and K.S. Singwi Solid St. Commun. 21, 293 (1977)
1976
Momentum of a fast particle in a dissipative medium with excitation threshold T. McMullen, B. Bergersen and P. Jena J. Phys. C 9, 975 (1976)
Temperature dependence of electric field gradients in noncubic metals P. Jena Phys. Rev. Lett. 36, 418 (1976)
Theory of spin polarization around an interstitial positive muon in ferromagnetic materials P. Jena Solid St. Commun. 19, 45 (1976)
Electron-hole droplets and impurity band states in heavily doped Si(P) B. Bergersen, J. Rostworoski, M. Eswaran, R.R. Parsons and P. Jena Phys. Rev. B 14, 1633 (1976)
Non-local pseudo-potential theory of electron transport in liquid metals G. Kirczenow and P. Jena Phys. Rev. B 14, 2422 (1976)
1975
Electron-hole liquid in heavily doped n-type Ge and Si B. Bergersen, P. Jena and A.J. Berlinsky J. Phys. C 8, 1377 (1975)
Bloch enhancement in nuclear quadrupole resonance of A1 alloys P.M. Holtham and P. Jena J. Phys. F 5, 1649 (1975)
Magnetic hyperfine structure of 125Te in ferromagnetic Pd2MnSb P. Boolchand, M. Tenhover, S. Jha, C. Langouche, B.B. Triplett, S.S. Hanna and P. Jena Phys. Lett. 54A, 293 (1975)
1974
Interpretation of hyperfine fields in concentrated ferromagnetic alloys P. Jena and D.J.W. Geldart Solid St. Commun. 15, 139 (1974)
Variational perturbation theory in classical statistical mechanics W.R. Smith and P. Jena Phys. in Canada, 3, 42 (1974)
On the X-ray edge anomalies in Li B. Bergersen, P. Jena and T. McMullen J. Phys. F 4, 1219 (1974)
1973
Electron distribution around a magnetic impurity in nonmagnetic host P. Jena and D.J.W. Geldart Phys. Rev. B 7, 439 (1973)
Theory of nuclear quadrupole interaction in nontransition metals-Mg P. Jena, T.P Das and S.D. Mahanti Phys. Rev. B 7, 975 (1973)
A simple theory of liquid-solid phase transition P. Jena and W.R. Smith Phys. Lett. 21, 295 (1973)
1972
Negative conduction electron contribution to the field gradient in Be. N.C. Mohapatra, C.M. Singal, T.P. Das and P.Jena Phys. Rev. Lett. 29, 456 (1972).
Statistical mechanical perturbation theory for liquid metals. W.R. Smith and P. Jena Phys. Lett. 41A, 200 (1972)
Temperature dependence of liquid interference functions N.C. Halder and P. Jena J. Chem. Phys. 57, 1830 (1972)
Electronic structure and nuclear magnetic resonance properties of liquid metals P. Jena and N.C. Halder Phys. Rev. B 6, 2131 (1972)
1971
Theory of hyperfine properties of liquid metals – applications to Cd P. Jena, T.P Das , G.D. Gaspari and N.C. Halder Phys. Rev. B 3, 2158 (1971)
Role of effective mass in interpreting the change of Knight shift in Cd upon melting P. Jena and N.C. Halder Phys. Rev. Lett. 26, 1024 (1971)
Knight shift calculations in liquid Mg P. Jena and N.C. Halder Phys. Rev. B 4, 711 (1971)
Exchange core polarization contribution to spin density in liquid metals N.C. Halder and P. Jena Phys. Rev. B 4, 2385 (1971)
Temperature dependence of magnetic hyperfine properties of Be. P. Jena and T.P Das Phys. Rev. B 4, 3931 (1971)
1970
Pseudopotential calculations of Knight shifts and relaxation time in Mg P. Jena, T.P Das and S.D. Mahanti Phys. Rev. B 2, 2264 (1970)
Effect of core polarization on Knight shift and relaxation time in metallic Cd P. Jena, T.P Das , G.D. Gaspari and S.D. Mahanti Phys. Rev. B 1, 1160 (1970)
Theory of hyperfine properties of Be and Mg metals P. Jena, T.P Das and S.D. Mahanti Phys. Rev. B 1, 432 (1970)
1968
Theory of isotropic and anisotropic Knight shifts in Be P. Jena, S.D. Mahanti and T.P Das Phys. Rev. Lett. 20, 555 (1968)