Publications from the Department of Physics, Virginia Commonwealth University.

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Submissions from 2009

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Magnetic properties of transition-metal-doped Zn1−xTxO (T=Cr, Mn, Fe, Co, and Ni) thin films with and without intrinsic defects: A density functional study, Qian Wang, Qiang Sun, Puru Jena, and Y. Kawazoe

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Mg-doped GaN nanostructures: Energetics, magnetism, and H2 adsorption, Qian Wang, Qiang Sun, Puru Jena, and Yoshiyuki Kawazoe

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Stabilizing a 22 karat nanogolden cage, Q. Wang, Q. Sun, and P. Jena

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Superhalogen properties of CuFn clusters, Q. Wang, Q. Sun, and P. Jena

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Doping induced anisotropic growth in C60, Miao Miao Wu, Qiang Sun, Puru Jena, and Yoshiyuki Kawazoe

Submissions from 2008

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Interaction of gas molecules with Ti-benzene complexes, G. Chen, P. Jena, and Y. Kawazoe

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First-principles study of interaction of molecular hydrogen with Li-doped carbon nanotube peapod structures, Li Chen, Yiming Zhang, Nikhil Koratkar, Puru Jena, and Saroj K. Nayak

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Unique magnetic coupling between Mn doped stannaspherenes Mn @Sn12, Anil K. Kandalam, Gang Chen, and Puru Jena

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Photoelectron spectroscopy and theoretical studies of [Com(pyrene)n]− (m=1,2 and n=1,2) complexes, Anil K. Kandalam, Puru Jena, Xiang Li, Soren N. Eustis, and Kit H. Bowen

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Optical properties of Ti3SiC2 and Ti4AlN3, S. Li, R. Ahuja, M. W. Barsoum, Puru Jena, and B. Johansson

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Li- and B-decorated cis-polyacetylene: A computational study, S. Li and Puru Jena

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Li- and B-decorated cis-polyacetylene: A computational study, S. Li and Puru Jena

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Photoelectron spectroscopic and theoretical studies of Fem−(coronene)n (m=1,2, n=1,2) complexes, Xiang Li, Soren Eustis, Kit H. Bowen, Anil K. Kandalam, and Puru Jena

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Anisotropy in the electronic structure of V2GeC investigated by soft x-ray emission spectroscopy and first-principles theory, Martin Magnuson, Ola Wilhelmsson, Maurizio Mattesini, Sa Li, Rajeev Ahuja, Olle Eriksson, Hans Högberg, Lars Hultman, and Ulf Jansson

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Yellow luminescence in ZnO layers grown on sapphire, M. A. Reshchikov, J. Q. Xie, B. Hertog, and A. Osinsky

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Stability and magnetic properties of T2Sin (T=Cr,Mn,1≤n≤8) clusters, R. Robles, Shiv N. Khanna, and A. W. Castleman Jr

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Vacancy-induced magnetism in ZnO thin films and nanowires, Qian Wang, Qiang Sun, Gang Chen, Yoshiyuki Kawazoe, and Puru Jena

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Ligand induced ferromagnetism in ZnO nanostructures, Qian Wang, Qiang Sun, and P. Jena

Submissions from 2007

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On the structural and energetic properties of the hydrogen absorber Li2Mg(NH)2, C. Moysés Araújo, Ralph H. Scheicher, Puru Jena, and Rajeev Ahuja

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Dehydrogenation from 3d-transition-metal-doped NaAlH4: Prediction of catalysts, A. Blomqvist, C. Moysés Araújo, Puru Jena, and R. Ahuja

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Theoretical study of deep-defect states in bulk PbTe and in thin films, Khang Hoang, S. D. Mahanti, and Puru Jena

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Ground state structures and photoelectron spectroscopy of [Co-m(coronene)](-) complexes, Anil K. Kandalam, Boggavarapu Kiran, Puru Jena, Xiang Li, Andrej Grubisic, and Kit H. Bowen

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Local electronic and optical behaviors of a-plane GaN grown via epitaxial lateral overgrowth, J. C. Moore, V. Kasliwal, A. A. Baski, X. Ni, Ü. Özgür, and Hadis Morkoç

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An ab initio investigation on the endohedral metallofullerene Gd 3 N – C 80, M. C. Qian and S. N. Khanna

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Magnetic endohedral metallofullerenes with floppy interiors, Meichun Qian, Stephen V. Ong, Shiv N. Khanna, and Mark B. Knickelbein