Computational Solid State Theory and Materials Science Group, MTU, Houghton

Publications

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#	BibID / Title / Authors / Citation (Last-to-first, with Journals alphabetically sorted)
1	SCFPBLHP2008 \| PDF Buckling in Wurtzite–like AlN Nanostructures and Crystals: Why Nano Can Be Different C. J. F. Solano, A. Costales, E. Francisco, A. M. Pendás, M. A. Blanco, K. C. Lau, H. He, R. Pandey Comput Model Eng Sci, 24, 2 (2008)
2	HSPRSGAK2008 \| PDF Functionalized Nanopore–Embedded Electrodes for Rapid DNA Sequencing H. He, R. H. Scheicher, R. Pandey, A. R. Rocha, S. Sanvito, A. Grigoriev, R. Ahuja, S. P. Karna J. Phys. Chem. C, 112, 3456 (2008)
3	LOP2008 \| PDF First–Principles Study of Crystalline Bundles of Single–Walled Boron Nanotubes With Small Diameter K. C. Lau, R. Orlando, R. Pandey J. Phys.: Condens. Matter, 20, 125202 (2008)
4	GSPKR2008 \| PDF First-Principles Study of Physisorption of Nucleic Acid Bases on Small-Diameter Carbon Nanotubes S. Gowtham, R. H. Scheicher, R. Pandey, S. P. Karna, R. Ahuja Nanotechnology, 19, 125701 (2008)
5	HPK2007 \| PDF Electronic Structure Mechanism of Spin-Polarized Electron Transport in a Ni-C₆₀-Ni System H. He, R. Pandey, S. P. Karna Chem. Phys. Lett., 439, 110 (2007)
6	LP2007 \| PDF Stability and Electronic Properties of Atomistically-Engineered 2D Boron Sheets K. C. Lau, R. Pandey J. Phys. Chem. C, 111, 2906 (2007)
7	GSAPK2007 \| PDF Physisorption of Nucleobases on Graphene: Density Functional Calculations S. Gowtham, R. H. Scheicher, R. Ahuja, R. Pandey, S. P. Karna Phys. Rev. B, 76, 33401 (2007)
8	HBP2006 \| PDF Electronic and Thermodynamic Properties of β Ga₂O₃ H. He, M. A. Blanco, R. Pandey Appl. Phys. Lett., 88, 261904 (2006)
9	LPPK2006 \| PDF Theoretical Study of Electron Transport in Boron Nanotubes K. C. Lau, R. Pandey, R. Pati, S. P. Karna Appl. Phys. Lett., 88, 212111 (2006)
10	GCP2006 \| PDF Theoretical Study of Sequential Oxidation of Clusters of Gallium Oxide: Ga₃O_n (n: 4-8) S. Gowtham, A. Costales, R. Pandey Chem. Phys. Lett., 431, 358 (2006)
11	HPKCPL2006 \| PDF Theoretical Study of Molecule Mediated Spin-Polarized Electron Tunneling between Magnetic Materials H. He, R. Pandey, S. P. Karna Chem. Phys. Lett., 428, 411 (2006)
12	LPPP2006 \| PDF First-Principles Study of the Stability and Electronic Properties of Sheets and Nanotubes of Elemental Boron K. C. Lau, R. Pati, R. Pandey, A. C. Pineda Chem. Phys. Lett., 418, 549 (2006)
13	DKP2006 \| PDF Structural and Electronic Properties of Neutral and Ionic Ga_nO_n Clusters with n=4-7 M. D. Deshpande, D. G. Kanhere, R. Pandey J. Phys. Chem. A, 110, 3814 (2006)
14	CBFPP2006 \| PDF First Principles Study of Neutral and Anionic (Medium-Size) Aluminum Nitride Clusters: Al_nN_n, n=7-16 A. Costales, M. A. Blanco, E. Francisco, A. M. Pendás, R. Pandey J. Phys. Chem. B, 110, 4092 (2006)
15	VCPB2006 \| PDF The Nitrogen Vacancy in Aluminum Nitride J. M. Vail, D. K. Chevrier, R. Pandey, M. A. Blanco J. Phys.: Condens. Matter, 18, 2125 (2006)
16	HOBPABR2006 \| PDF First-Principles Study of the Structural, Electronic, and Optical Properties of Ga₂O₃ in its Monoclinic and Hexagonal Phases H. He, R. Orlando, M. A. Blanco, R. Pandey, E. Amzallag, I. Baraille, M. Rérat Phys. Rev. B, 74, 195123 (2006)
17	HPPK2006 \| PDF Spin-Polarized Electron Transport of a Self-Assembled Organic Monolayer on a Ni(111) Substrate: An Organic Spin Switch H. He, R. Pandey, R. Pati, S. P. Karna Phys. Rev. B, 73, 195311 (2006)
18	HPKIEEE2006 \| PDF Spin-Polarized Electron Transport via a C60 Molecule H. He, R. Pandey, S. P. Karna Proceedings of 2006 6th IEEE C, 2, 830 (2006)
19	PPPK2005 \| PDF Ab Initio Quantum Chemical Study of Electron Transfer in Carboranes R. Pati, A. C. Pineda, R. Pandey, S. P. Karna Chem. Phys. Lett., 406, 483 (2005)
20	LP2005 \| PDF The 2D-3D Structural Transition and Chemical Bonding in Elemental Boron Nanoclusters K. C. Lau, R. Pandey CoLe, 1, 1 (2005)
21	LDPP2005 \| PDF A Theoretical Study of Electronic and Vibrational Properties of Neutral, Cationic, and Anionic B₂₄ Clusters K. C. Lau, M. D. Deshpande, R. Pati, R. Pandey Int. J. Quantum Chem., 103, 866 (2005)
22	LDP2005 \| PDF A Theoretical Study of Vibrational Properties of Neutral and Cationic B₁₂ Clusters K. C. Lau, M. D. Deshpande, R. Pandey Int. J. Quantum Chem., 102, 656 (2005)
23	HDBPP2005 \| PDF Molecular Modeling of Water Diffusion in Amorphous SiC H. He, M. D. Deshpande, R. E. Brown, R. Pandey, U. C. Pernisz J. Appl. Phys., 98, 23159 (2005)
24	BJKLPS2005 \| PDF Reexamination of the Structure of MoO(O₂)₂(H₂O)(hmpa), hmpa = hexamethylphosphoramide by Crystallographic and Theoretical Means C. A. Bayse, A. Jimtaisong, A. K. Kandalam, R. L. Luck, R. Pandey, M. J. Stevens J. Mol. Struc., 754, 96 (2005)
25	GDCP2005 \| PDF Structural, Energetic, Electronic, Bonding, and Vibrational Properties of Ga₃O, Ga₃O₂, Ga₃O₃, Ga₂O₃, and GaO₃ Clusters S. Gowtham, M. D. Deshpande, A. Costales, R. Pandey J. Phys. Chem. B, 109, 14836 (2005)
26	CBFPP2005 \| PDF Evolution of the Properties of Al_nN_n Clusters with Size A. Costales, M. A. Blanco, E. Francisco, R. Pandey, A. M. Pendás J. Phys. Chem. B, 0, 0 (2005)
27	DKP2005 \| PDF Structures, Energetics and Magnetic Properties of Ni_nB Clusters with n=1-8,12 M. D. Deshpande, D. G. Kanhere, R. Pandey Phys. Rev. A, 71, 063202 (2005, 71, 63202 (2005)
28	BSJCP2005 \| PDF Energetics and Migration of Point Defects in Ga₂O₃ M. A. Blanco, M. B. Sahariah, H. Jiang, A. Costales, R. Pandey Phys. Rev. B, 72, 184103 (2005)
29	HPPKIEEE2005 \| PDF Spin-dependent Electron transport along a Molecular Wire in a Metal (Probe) –Vacuum – Molecule – Metal System: the Effects of the Size and the Shape of the Probe Tip H. He, R. Pati, R. Pandey, S. P. Karna Proceedings of 2005 5th IEEE C, 2, 815 (2005)
30	BCLP2004 \| PDF Theoretical Study of the Group IV Antisite Acceptor Defects in CdGeAs₂ M. A. Blanco, A. Costales, V. Luaña, R. Pandey Appl. Phys. Lett., 85, 4376 (2004)
31	LKCP2004 \| PDF Equilibrium Geometry And Electron Detachment Energies of Anionic Cr₂O₄, Cr₂O₅ and Cr₂O₆ Clusters K. C. Lau, A. K. Kandalam, A. Costales, R. Pandey Chem. Phys. Lett., 393, 112 (2004)
32	PPBZ2004 \| PDF First Principles Intermolecular Binding Energies in Organic Molecular Crystals W. F. Perger, R. Pandey, M. A. Blanco, J. Zhao Chem. Phys. Lett., 388, 175 (2004)
33	KRJP2004 \| PDF Geometry and Electronic Structure of V_n(Bz)_m Complexes A. K. Kandalam, B. K. Rao, P. Jena, R. Pandey J. Chem. Phys., 120, 10414 (2004)
34	VSYPPJBCQX2004 \| PDF Effect of Dielectric Polarization on the Properties of Charged Point Defects in Insulating Crystals: the Nitrogen Vacancy in AlN J. M. Vail, D. Schindel, A. Yang, O. Penner, R. Pandey, H. Jiang, M. A. Blanco, A. Costales, Q. C. Qui, Y. Xu J. Phys. : Condensed Matter, 16, 3371 (2004)
35	JOBP2004 \| PDF First Principles Study of the Electronic Structure of PbF₂ in the Cubic, Orthorhombic, and Hexagonal Phases H. Jiang, R. Orlando, M. A. Blanco, R. Pandey J. Phys. : Condensed Matter, 16, 3081 (2004)
36	GLDPGG2004 \| PDF Structure, Energetics, Electronic, and Hydration Properties of Neutral and Anionic Al₃O₆, Al₃O₇, and Al₃O₈ Clusters S. Gowtham, K. C. Lau, M. D. Deshpande, R. Pandey, A. K. Gianotto, G. S. Groenewold J. Phys. Chem. A, 108, 5081 (2004)
37	GCP2004 \| PDF Theoretical Study of Neutral and Ionic States of Small Clusters of Ga_mO_n (m, n = 1, 2) S. Gowtham, A. Costales, R. Pandey J. Phys. Chem. B, 108, 17295 (2004)
38	GOHPBMCC2003 \| PDF Optical Properties of CdS02Se08:V J. T. Goldstein, M. Ohmer, S. M. Hegde, R. Pandey, A. Burger, S. H. Morgan, K. T. Chen, Y. F. Chen J. Electronic Materials, 32, 1 (2003)
39	CP2003 \| PDF Density Functional Calculations of Small Anionic Clusters of Group III Nitrides A. Costales, R. Pandey J. Phys. Chem. A, 107, 191 (2003)
40	CKP2003 \| PDF Theoretical Study of Neutral and Anionic Group III Nitride Clusters : M_nN_n (M=Al, Ga and In; n=4-6) A. Costales, A. K. Kandalam, R. Pandey J. Phys. Chem. B, 107, 4508 (2003)
41	JPDR2003 \| PDF First Principles Study of Structural, Electronic and Optical Properties of BaF₂ in its Cubic, Orthorhombic and Hexagonal Phases H. Jiang, R. Pandey, C. Darrigan, M. Rérat J. Phys.: Condens. Matter, 15, 709 (2003)
42	FMRP2003 \| PDF Theoretical Compressibilities of High Pressure ZnTe Polymorphs R. Franco, P. Mori-Sánchez, J. M. Recio, R. Pandey Phys. Rev. B, 68, 195208 (2003)
43	CP2002 \| PDF A Theoretical Study of Structural, Vibrational and Electronic Properties of Neutral, Positive and Negative Indium Arsenide Clusters, In_nAs_n, (n=1,2,3) A. Costales, R. Pandey Chem. Phys. Lett., 362, 210 (2, 362, 210 (2002)
44	CBPKR2002 \| PDF Chemical Bonding in Group III Nitrides A. Costales, M. A. Blanco, A. M. Pendas, A. K. Kandalam, R. Pandey J. Am. Chem. Soc., 124, 4116 (2002)
45	KBP2002 \| PDF Theoretical Study of Al_nN_n, Ga_nN_n, and In_nN_n (n = 4, 5, 6) Clusters A. K. Kandalam, M. A. Blanco, R. Pandey J. Phys. Chem. B, 106, 1945 (2002)
46	CKFP2002 \| PDF Theoretical Study of Structural and Vibrational Properties of (AlP)_n, (AlAs)_n, (GaP)_n, (GaAs)_n, (InP)_n and (InAs)_n Clusters with n = 1, 2, 3 A. Costales, A. K. Kandalam, R. Franco, R. Pandey J. Phys. Chem. B, 106, 1940 (2002)
47	FKPP2002 \| PDF Theoretical Study of Structural and Electronic Properties of Methyl-Silsesquioxanes R. Franco, A. K. Kandalam, R. Pandey, U. C. Pernisz J. Phys. Chem. B, 106, 1709 (2002)
48	PRJB2001 \| PDF 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)
49	KBP2001 \| PDF Theoretical Study of Structural and Vibrational Properties of Al₃N₃, Ga₃N₃ and In₃N₃ A. K. Kandalam, M. A. Blanco, R. Pandey J. Phys. Chem. B, 105, 6080 (2001)
50	RCP2001 \| PDF First-Principles Calculations of Non-Linear Optical Susceptibility of Inorganic Materials M. Rerat, W. Cheng, R. Pandey J. Phys.: Condens. Matter, 13, 343 (2001)
51	LRPBPP2001 \| PDF Practical Embedding for Ionic Materials 1. Crystal Adapted Pseudopotentials for the MgO Crystal V. Luaña, J. M. Recio, A. M. Pendas, M. A. Blanco, L. Pueyo, R. Pandey Phys. Rev. B, 64, 104102 (2001)
52	RFPBPP2001 \| PDF Theoretical Explanation of the Uniform Compressibility Behavior Observed in Oxide Spinels J. M. Recio, R. Franco, A. M. Pendas, M. A. Blanco, L. Pueyo, R. Pandey Phys. Rev. B, 63, 184101 (2001)
53	CZZCZP2000 \| PDF Electronic Structures and Linear Optics of A₂B₂O₅ (A = Mg, Ca, Sr) Pyroborates W. D. Cheng, H. Zhang, F. K. Zheng, J. T. Chen, Q. E. Zhang, R. Pandey Chem. Mater., 12, 3591 (2000)
54	PRJN2000 \| PDF Unique Magnetic Signature of Transition Metal Atoms Supported by Benzene R. Pandey, B. K. Rao, P. Jena, J. Newsam Chem. Phys. Lett., 321, 142 (2000)
55	RRDC2000 \| PDF A Theoretical Study of Stability, Electronic and Optical Properties of GeC and SnC R. Pandey, M. Rrat, C. Darrigan, M. Causa J. Appl. Phys., 88, 6462 (2000)
56	XPRFN2000 \| PDF A Theoretical Study of the Cluster Vibrations in Cr₂O₂, Cr₂O₃, and Cr₂O₄ K. Xiang, R. Pandey, J. M. Recio, E. Francisco, J. M. Newsam J. Phys. Chem. A, 104, 990 (2000)
57	CXPP2000 \| PDF Calculations of Linear and Non-Linear Optical Properties of H-Silsesquioxanes W. D Cheng , K. Xiang, R. Pandey, U. C. Pernisz J. Phys. Chem. B, 104, 6737 (2000)
58	CKPBP2000 \| PDF First Principles Study of Polyatomic Clusters of AlN, GaN, and InN. 2. Chemical Bonding A. Costales, A. K. Kandalam, A. Pends, M. A. Blanco, R. Pandey J. Phys. Chem. B, 104, 4368 (2000)
59	KPBRN2000 \| PDF First Principles Study of AlN, GaN and InN, 1.Structure, Stability, Vibrations and Ionization A. K. Kandalam, R. Pandey, M. A. Blanco, J. M. Recio, J. Newsam J. Phys. Chem. B, 104, 4361 (2000)
60	POCR2000 \| PDF Modeling of the Properties of Dopants in the NLO Semiconductor CdGeAs₂ R. Pandey, M. C. Ohmer, A. Costales, J. M. Recio Mat. Res. Soc. Symp. Proc., 607, 471 (2000)
61	BRCP2000 \| PDF Transition Path for the B3 ---> B1 Phase Transformation in Semiconductors M. A. Blanco, J. M. Recio, A. Costales, R. Pandey Phys. Rev. B, 62, 10599 (2000)
62	JCBGPG2000 \| PDF Theoretical Study of Native and Rare-Earth Defect Complexes in β-PbF₂ H. Jiang, A. Costales, M. A. Blanco, M. Gu, R. Pandey, J. Gale Phys. Rev. B, 62, 803 (2000)
63	CBPR2000 \| PDF Theoretical Characterization of the High Pressure Phases of PbF₂ A. Costales, M. A. Blanco, R. Pandey, J. M. Recio Phys. Rev. B, 61, 11359 (2000)
64	KP1999 \| PDF Atomistic Modeling of Defects in Yttrium Aluminum Garnet Crystals M. Kukla, R. Pandey J. Am. Ceram. Soc., 82, 2881 (1999)
65	PGSR1999 \| PDF Atomistic Simulation Study of Spinel Oxides: Zinc Aluminate and Zinc Gallate R. Pandey, J. D. Gale, S. K. Sampath, J. M. Recio J. Amer. Ceram. Soc., 82, 3337 (1999)
66	SKP1999 \| PDF Electronic Structure of Spinel Oxides: Zinc Aluminate and Zinc Gallate S. K. Sampath, D. G. Kanhere, R. Pandey J. Phys: Condensed Matter, 11, 3635 (1999)
67	KSHP1998 \| PDF Electronic Structure of YBa₂Cu₃O₇ Ceramics at the MP2 Electron Correlation Level I. G. Kaplan, J. Soullard, J. Hernandez-Cobos, R. Pandey J. Phys. : Condensed Matter, 11, 1049 (1998)
68	POG1998 \| PDF Theoretical Study of Native Acceptors in CdGeAs₂ R. Pandey, M. C. Ohmer, J. Gale J. Phys: Condensed Matter, 10, 5525 (1998)
69	POCR1998 \| PDF Atomistic Calculations of Dopant Binding Energies in ZnGeP₂ R. Pandey, M. Ohmer, A. Costales, J. M. Recio MRS Symp. Proceedings, 484, 525 (1998)
70	RBLPGO1998 \| PDF Compressibility of the High-Pressure Rock-Salt Phase of ZnO J. M. Recio, M. A. Blanco, V. Luana, R. Pandey, L. Gerward, J. S. Olsen Phys. Rev. B, 58, 8949 (1998)
71	VELGP1998 \| PDF Simulation of Point Defects in High Density Luminescent Crystals: Oxygen in Barium Fluoride J. M. Vail, E. Emberly, T. Lu, M. Gu, R. Pandey Phys. Rev. B, 57, 764 (1998)
72	VXPRN1997 \| PDF Density Functional Study of Chromium Oxide Clusters: Structures, Bonding, Vibrations and Stability S. Veliah, K. Xiang, R. Pandey, J. M. Recio, J. Newsam J. Phys. Chem., 102, 1126 (1997)
73	ZPG1997 \| PDF An Interatomic Potential Study of the Properties of GaN P. Zapol, R. Pandey, J. Gale J. Phys: Condens. Matter, 9, 9517 (1997)
74	PZC1997 \| PDF Theoretical Study of Non Polar Surfaces of Aluminum Nitride: Zinc Blende (110) and Wurtzite (1010) R. Pandey, P. Zapol, M. Causa Phys. Rev. B, 55, 16009 (1997)
75	ZPOG1996 \| PDF Atomistic Calculations of Defects in ZnGeP₂ P. Zapol, R. Pandey, M. Ohmer, J. Gale J. Appl. Physics, 79, 671 (199, 79, 671 (1996)
76	PCHS1996 \| PDF The High Pressure Phase Transitions of Silicon and Gallium Nitride : A Comparative Study of Hartree-Fock and Density Functional Calculations R. Pandey, M. Causa, N. Harrison, M. Seel J. Phys: Condens. Matter, 8, 1 (1996)
77	JPZ1996 \| PDF Ab Initio Prediction of GaN (1010) and (110) Anomalous Surface Relaxation J. Jaffe, R. Pandey, P. Zapol Phys. Rev. B, 53, 4209 (1996)
78	GPR1996 \| PDF Local Relaxations and Optical Properties of Cr³⁺ in MgO D. Groh, R. Pandey, J. M. Recio Radiation Effects and Defects, 134, 201 (1996)
79	VPLNV1995 \| PDF Density Functional Study of Structural and Electronic Properties of Cube-like MgO Clusters S. Veliah, R. Pandey, Y. S. Li, J. M. Newsam, B. Vessal Chem. Phys. Lett., 235, 52 (1995)
80	STPC1995 \| PDF Ab Initio Calculations for Dissociative Hydrogen Adsorption on Li₂O Surfaces A. Sutjianto, S. W. Tam, R. Pandey, L. Curtiss J. Nuclear Materials, 219, 250 (1995)
81	PC1994 \| PDF NLO Properties of Si(OH)₄ and Ge(OH)₄ Clusters R. Pandey, M. Coolidge Chem Phys. Lett., 220, 337 (1994)
82	SPR1994 \| PDF Structure and Stability of BN Microclusters - Ab Initio Calculations for (BN)_n (n = 2-4) A. Sutjianto, R. Pandey, J. M. Recio Int. J. Quant. Chem., 52, 199 (1994)
83	PVP1994 \| PDF Point Defects in Magnesium Sulfide U. Puntambekar, S. Veliah, R. Pandey J. Mater. Res., 9, 132 (1994)
84	PJH1994 \| PDF Phase Transition in GaN R. Pandey, J. Jaffe, N. Harrison J. Phys. Chem. Solids, 55, 1357 (1994)
85	GPR1994 \| PDF Embedded Quantum Cluster Study of Local Relaxations and Optical Properties of Cr³⁺ in MgO D. Groh, R. Pandey, J.M. Recio Phys. Rev. B, 50, 14860 (1994)
86	RPA1993 \| PDF Molecular Orbital Calculations on (MgO)_n and (MgO)_n⁺ Clusters (n = 1 - 13) J. Recio, R. Pandey, A. Ayuela J. Chem. Phys., 98, 4783 (1993)
87	PSSJ1993 \| PDF Electronic Structure of High Pressure Phase of AIN R. Pandey, A. Sutjianto, M. Seel, J. Jaffe J. Mater. Res., 8, 1992 (1993)
88	RP1993 \| PDF Ab Initio Study of Neutral and Ionized Microclusters of MgO J. Recio, R. Pandey Phys. Rev. A, 47, 2075 (1993)
89	JPS1993 \| PDF High Pressure Structural and Electronic Properties of ZnS J. Jaffe, R. Pandey, M. Seel Phys. Rev. B, 47, 6299 (1993)
90	RPL1993 \| PDF Quantum Mechanical Modeling of the High Pressure State Equations of ZnO and ZnS J. M. Recio, R. Pandey, V. Luaña Phys. Rev. B, 47, 3401 (1993)
91	PRP1993 \| PDF Defect Energy Calculations of Alkali Chlorides Using Derived Ab Initio Potentials U. Puntambekar, J. M. Recio, R. Pandey Solid State Comm., 85, 423 (1993)
92	RAPK1993 \| PDF Quantum Mechanical Calculations of Stoichiometric MgO Clusters J. M. Recio, A. Ayulea, R. Pandey, A. B. Kunz Z. Phys. d-Atoms, Molecules an, 26, 237 (1993)
93	PLJ1992 \| PDF Electronic Structure of Alkaline Earth Selenides R. Pandey, P. Lepak, J. E. Jaffe Phys. Rev. B, 46, 4976 (1992)
94	ZPK1992 \| PDF Embedded Cluster Study of Cu⁺ - Induced Lattice Relaxation in Alkali Halides J. Zuo, R. Pandey, A. B. Kunz Phys. Rev. B, 45, 2709, 45, 2709 (1992)
95	VPK1992 \| PDF Embedded Quantum Cluster Simulation of Point Defects of Ionic Crystals J. M. Vail, R. Pandey, A. B. Kunz Rev. Solid State Sciences, 5, 241 (1992)
96	PYVZ1992 \| PDF Derivation of Pair Potentials from First Principles and Simulation of NaF Clusters R. Pandey, X. Yang, J. Vail, J. Zuo Solid State Commun., 81, 549 (1992)
97	PJK1991 \| PDF Ab Initio Band Structure Calculations for Alkaline Earth Oxides and Sulfides R. Pandey, J. E. Jaffe, A. B. Kunz Phys. Rev. B, 43, 9228 (1991)
98	JPK1991 \| PDF Electronic Structure of the Rocksalt Structure Semiconductors ZnO and CdO J. E. Jaffe, R. Pandey, A. B. Kunz Phys. Rev. B, 43, 14030 (1991), 43, 14030 (1991)
99	ZPK1991 \| PDF Embedded Cluster Study of the Lithium Trapped Hole Center in Magnesium Oxide J. Zuo, R. Pandey, A. B. Kunz Phys. Rev. B, 44, 7187 (1991), 44, 7187 (1991)
100	PSK1990 \| PDF Ab Initio Study of Localization and Excitation of an Excess Electron in Alkali Halide Clusters R. Pandey, M. Seel, A. B. Kunz Phys. Rev. B, 41, 7955 (1990)

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#	BibID / Title / Authors / Citation (Last-to-first, with Journals alphabetically sorted)
1	SCFPBLHP2008 \| PDF Buckling in Wurtzite–like AlN Nanostructures and Crystals: Why Nano Can Be Different C. J. F. Solano, A. Costales, E. Francisco, A. M. Pendás, M. A. Blanco, K. C. Lau, H. He, R. Pandey Comput Model Eng Sci, 24, 2 (2008)
2	HSPRSGAK2008 \| PDF Functionalized Nanopore–Embedded Electrodes for Rapid DNA Sequencing H. He, R. H. Scheicher, R. Pandey, A. R. Rocha, S. Sanvito, A. Grigoriev, R. Ahuja, S. P. Karna J. Phys. Chem. C, 112, 3456 (2008)
3	LOP2008 \| PDF First–Principles Study of Crystalline Bundles of Single–Walled Boron Nanotubes With Small Diameter K. C. Lau, R. Orlando, R. Pandey J. Phys.: Condens. Matter, 20, 125202 (2008)
4	GSPKR2008 \| PDF First-Principles Study of Physisorption of Nucleic Acid Bases on Small-Diameter Carbon Nanotubes S. Gowtham, R. H. Scheicher, R. Pandey, S. P. Karna, R. Ahuja Nanotechnology, 19, 125701 (2008)
5	HPK2007 \| PDF Electronic Structure Mechanism of Spin-Polarized Electron Transport in a Ni-C₆₀-Ni System H. He, R. Pandey, S. P. Karna Chem. Phys. Lett., 439, 110 (2007)
6	LP2007 \| PDF Stability and Electronic Properties of Atomistically-Engineered 2D Boron Sheets K. C. Lau, R. Pandey J. Phys. Chem. C, 111, 2906 (2007)
7	GSAPK2007 \| PDF Physisorption of Nucleobases on Graphene: Density Functional Calculations S. Gowtham, R. H. Scheicher, R. Ahuja, R. Pandey, S. P. Karna Phys. Rev. B, 76, 33401 (2007)
8	HBP2006 \| PDF Electronic and Thermodynamic Properties of β Ga₂O₃ H. He, M. A. Blanco, R. Pandey Appl. Phys. Lett., 88, 261904 (2006)
9	LPPK2006 \| PDF Theoretical Study of Electron Transport in Boron Nanotubes K. C. Lau, R. Pandey, R. Pati, S. P. Karna Appl. Phys. Lett., 88, 212111 (2006)
10	GCP2006 \| PDF Theoretical Study of Sequential Oxidation of Clusters of Gallium Oxide: Ga₃O_n (n: 4-8) S. Gowtham, A. Costales, R. Pandey Chem. Phys. Lett., 431, 358 (2006)
11	HPKCPL2006 \| PDF Theoretical Study of Molecule Mediated Spin-Polarized Electron Tunneling between Magnetic Materials H. He, R. Pandey, S. P. Karna Chem. Phys. Lett., 428, 411 (2006)
12	LPPP2006 \| PDF First-Principles Study of the Stability and Electronic Properties of Sheets and Nanotubes of Elemental Boron K. C. Lau, R. Pati, R. Pandey, A. C. Pineda Chem. Phys. Lett., 418, 549 (2006)
13	DKP2006 \| PDF Structural and Electronic Properties of Neutral and Ionic Ga_nO_n Clusters with n=4-7 M. D. Deshpande, D. G. Kanhere, R. Pandey J. Phys. Chem. A, 110, 3814 (2006)
14	CBFPP2006 \| PDF First Principles Study of Neutral and Anionic (Medium-Size) Aluminum Nitride Clusters: Al_nN_n, n=7-16 A. Costales, M. A. Blanco, E. Francisco, A. M. Pendás, R. Pandey J. Phys. Chem. B, 110, 4092 (2006)
15	VCPB2006 \| PDF The Nitrogen Vacancy in Aluminum Nitride J. M. Vail, D. K. Chevrier, R. Pandey, M. A. Blanco J. Phys.: Condens. Matter, 18, 2125 (2006)
16	HOBPABR2006 \| PDF First-Principles Study of the Structural, Electronic, and Optical Properties of Ga₂O₃ in its Monoclinic and Hexagonal Phases H. He, R. Orlando, M. A. Blanco, R. Pandey, E. Amzallag, I. Baraille, M. Rérat Phys. Rev. B, 74, 195123 (2006)
17	HPPK2006 \| PDF Spin-Polarized Electron Transport of a Self-Assembled Organic Monolayer on a Ni(111) Substrate: An Organic Spin Switch H. He, R. Pandey, R. Pati, S. P. Karna Phys. Rev. B, 73, 195311 (2006)
18	HPKIEEE2006 \| PDF Spin-Polarized Electron Transport via a C60 Molecule H. He, R. Pandey, S. P. Karna Proceedings of 2006 6th IEEE C, 2, 830 (2006)
19	PPPK2005 \| PDF Ab Initio Quantum Chemical Study of Electron Transfer in Carboranes R. Pati, A. C. Pineda, R. Pandey, S. P. Karna Chem. Phys. Lett., 406, 483 (2005)
20	LP2005 \| PDF The 2D-3D Structural Transition and Chemical Bonding in Elemental Boron Nanoclusters K. C. Lau, R. Pandey CoLe, 1, 1 (2005)
21	LDPP2005 \| PDF A Theoretical Study of Electronic and Vibrational Properties of Neutral, Cationic, and Anionic B₂₄ Clusters K. C. Lau, M. D. Deshpande, R. Pati, R. Pandey Int. J. Quantum Chem., 103, 866 (2005)
22	LDP2005 \| PDF A Theoretical Study of Vibrational Properties of Neutral and Cationic B₁₂ Clusters K. C. Lau, M. D. Deshpande, R. Pandey Int. J. Quantum Chem., 102, 656 (2005)
23	HDBPP2005 \| PDF Molecular Modeling of Water Diffusion in Amorphous SiC H. He, M. D. Deshpande, R. E. Brown, R. Pandey, U. C. Pernisz J. Appl. Phys., 98, 23159 (2005)
24	BJKLPS2005 \| PDF Reexamination of the Structure of MoO(O₂)₂(H₂O)(hmpa), hmpa = hexamethylphosphoramide by Crystallographic and Theoretical Means C. A. Bayse, A. Jimtaisong, A. K. Kandalam, R. L. Luck, R. Pandey, M. J. Stevens J. Mol. Struc., 754, 96 (2005)
25	GDCP2005 \| PDF Structural, Energetic, Electronic, Bonding, and Vibrational Properties of Ga₃O, Ga₃O₂, Ga₃O₃, Ga₂O₃, and GaO₃ Clusters S. Gowtham, M. D. Deshpande, A. Costales, R. Pandey J. Phys. Chem. B, 109, 14836 (2005)
26	CBFPP2005 \| PDF Evolution of the Properties of Al_nN_n Clusters with Size A. Costales, M. A. Blanco, E. Francisco, R. Pandey, A. M. Pendás J. Phys. Chem. B, 0, 0 (2005)
27	DKP2005 \| PDF Structures, Energetics and Magnetic Properties of Ni_nB Clusters with n=1-8,12 M. D. Deshpande, D. G. Kanhere, R. Pandey Phys. Rev. A, 71, 063202 (2005, 71, 63202 (2005)
28	BSJCP2005 \| PDF Energetics and Migration of Point Defects in Ga₂O₃ M. A. Blanco, M. B. Sahariah, H. Jiang, A. Costales, R. Pandey Phys. Rev. B, 72, 184103 (2005)
29	HPPKIEEE2005 \| PDF Spin-dependent Electron transport along a Molecular Wire in a Metal (Probe) –Vacuum – Molecule – Metal System: the Effects of the Size and the Shape of the Probe Tip H. He, R. Pati, R. Pandey, S. P. Karna Proceedings of 2005 5th IEEE C, 2, 815 (2005)
30	BCLP2004 \| PDF Theoretical Study of the Group IV Antisite Acceptor Defects in CdGeAs₂ M. A. Blanco, A. Costales, V. Luaña, R. Pandey Appl. Phys. Lett., 85, 4376 (2004)
31	LKCP2004 \| PDF Equilibrium Geometry And Electron Detachment Energies of Anionic Cr₂O₄, Cr₂O₅ and Cr₂O₆ Clusters K. C. Lau, A. K. Kandalam, A. Costales, R. Pandey Chem. Phys. Lett., 393, 112 (2004)
32	PPBZ2004 \| PDF First Principles Intermolecular Binding Energies in Organic Molecular Crystals W. F. Perger, R. Pandey, M. A. Blanco, J. Zhao Chem. Phys. Lett., 388, 175 (2004)
33	KRJP2004 \| PDF Geometry and Electronic Structure of V_n(Bz)_m Complexes A. K. Kandalam, B. K. Rao, P. Jena, R. Pandey J. Chem. Phys., 120, 10414 (2004)
34	VSYPPJBCQX2004 \| PDF Effect of Dielectric Polarization on the Properties of Charged Point Defects in Insulating Crystals: the Nitrogen Vacancy in AlN J. M. Vail, D. Schindel, A. Yang, O. Penner, R. Pandey, H. Jiang, M. A. Blanco, A. Costales, Q. C. Qui, Y. Xu J. Phys. : Condensed Matter, 16, 3371 (2004)
35	JOBP2004 \| PDF First Principles Study of the Electronic Structure of PbF₂ in the Cubic, Orthorhombic, and Hexagonal Phases H. Jiang, R. Orlando, M. A. Blanco, R. Pandey J. Phys. : Condensed Matter, 16, 3081 (2004)
36	GLDPGG2004 \| PDF Structure, Energetics, Electronic, and Hydration Properties of Neutral and Anionic Al₃O₆, Al₃O₇, and Al₃O₈ Clusters S. Gowtham, K. C. Lau, M. D. Deshpande, R. Pandey, A. K. Gianotto, G. S. Groenewold J. Phys. Chem. A, 108, 5081 (2004)
37	GCP2004 \| PDF Theoretical Study of Neutral and Ionic States of Small Clusters of Ga_mO_n (m, n = 1, 2) S. Gowtham, A. Costales, R. Pandey J. Phys. Chem. B, 108, 17295 (2004)
38	GOHPBMCC2003 \| PDF Optical Properties of CdS02Se08:V J. T. Goldstein, M. Ohmer, S. M. Hegde, R. Pandey, A. Burger, S. H. Morgan, K. T. Chen, Y. F. Chen J. Electronic Materials, 32, 1 (2003)
39	CP2003 \| PDF Density Functional Calculations of Small Anionic Clusters of Group III Nitrides A. Costales, R. Pandey J. Phys. Chem. A, 107, 191 (2003)
40	CKP2003 \| PDF Theoretical Study of Neutral and Anionic Group III Nitride Clusters : M_nN_n (M=Al, Ga and In; n=4-6) A. Costales, A. K. Kandalam, R. Pandey J. Phys. Chem. B, 107, 4508 (2003)
41	JPDR2003 \| PDF First Principles Study of Structural, Electronic and Optical Properties of BaF₂ in its Cubic, Orthorhombic and Hexagonal Phases H. Jiang, R. Pandey, C. Darrigan, M. Rérat J. Phys.: Condens. Matter, 15, 709 (2003)
42	FMRP2003 \| PDF Theoretical Compressibilities of High Pressure ZnTe Polymorphs R. Franco, P. Mori-Sánchez, J. M. Recio, R. Pandey Phys. Rev. B, 68, 195208 (2003)
43	CP2002 \| PDF A Theoretical Study of Structural, Vibrational and Electronic Properties of Neutral, Positive and Negative Indium Arsenide Clusters, In_nAs_n, (n=1,2,3) A. Costales, R. Pandey Chem. Phys. Lett., 362, 210 (2, 362, 210 (2002)
44	CBPKR2002 \| PDF Chemical Bonding in Group III Nitrides A. Costales, M. A. Blanco, A. M. Pendas, A. K. Kandalam, R. Pandey J. Am. Chem. Soc., 124, 4116 (2002)
45	KBP2002 \| PDF Theoretical Study of Al_nN_n, Ga_nN_n, and In_nN_n (n = 4, 5, 6) Clusters A. K. Kandalam, M. A. Blanco, R. Pandey J. Phys. Chem. B, 106, 1945 (2002)
46	CKFP2002 \| PDF Theoretical Study of Structural and Vibrational Properties of (AlP)_n, (AlAs)_n, (GaP)_n, (GaAs)_n, (InP)_n and (InAs)_n Clusters with n = 1, 2, 3 A. Costales, A. K. Kandalam, R. Franco, R. Pandey J. Phys. Chem. B, 106, 1940 (2002)
47	FKPP2002 \| PDF Theoretical Study of Structural and Electronic Properties of Methyl-Silsesquioxanes R. Franco, A. K. Kandalam, R. Pandey, U. C. Pernisz J. Phys. Chem. B, 106, 1709 (2002)
48	PRJB2001 \| PDF 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)
49	KBP2001 \| PDF Theoretical Study of Structural and Vibrational Properties of Al₃N₃, Ga₃N₃ and In₃N₃ A. K. Kandalam, M. A. Blanco, R. Pandey J. Phys. Chem. B, 105, 6080 (2001)
50	RCP2001 \| PDF First-Principles Calculations of Non-Linear Optical Susceptibility of Inorganic Materials M. Rerat, W. Cheng, R. Pandey J. Phys.: Condens. Matter, 13, 343 (2001)
51	LRPBPP2001 \| PDF Practical Embedding for Ionic Materials 1. Crystal Adapted Pseudopotentials for the MgO Crystal V. Luaña, J. M. Recio, A. M. Pendas, M. A. Blanco, L. Pueyo, R. Pandey Phys. Rev. B, 64, 104102 (2001)
52	RFPBPP2001 \| PDF Theoretical Explanation of the Uniform Compressibility Behavior Observed in Oxide Spinels J. M. Recio, R. Franco, A. M. Pendas, M. A. Blanco, L. Pueyo, R. Pandey Phys. Rev. B, 63, 184101 (2001)
53	CZZCZP2000 \| PDF Electronic Structures and Linear Optics of A₂B₂O₅ (A = Mg, Ca, Sr) Pyroborates W. D. Cheng, H. Zhang, F. K. Zheng, J. T. Chen, Q. E. Zhang, R. Pandey Chem. Mater., 12, 3591 (2000)
54	PRJN2000 \| PDF Unique Magnetic Signature of Transition Metal Atoms Supported by Benzene R. Pandey, B. K. Rao, P. Jena, J. Newsam Chem. Phys. Lett., 321, 142 (2000)
55	RRDC2000 \| PDF A Theoretical Study of Stability, Electronic and Optical Properties of GeC and SnC R. Pandey, M. Rrat, C. Darrigan, M. Causa J. Appl. Phys., 88, 6462 (2000)
56	XPRFN2000 \| PDF A Theoretical Study of the Cluster Vibrations in Cr₂O₂, Cr₂O₃, and Cr₂O₄ K. Xiang, R. Pandey, J. M. Recio, E. Francisco, J. M. Newsam J. Phys. Chem. A, 104, 990 (2000)
57	CXPP2000 \| PDF Calculations of Linear and Non-Linear Optical Properties of H-Silsesquioxanes W. D Cheng , K. Xiang, R. Pandey, U. C. Pernisz J. Phys. Chem. B, 104, 6737 (2000)
58	CKPBP2000 \| PDF First Principles Study of Polyatomic Clusters of AlN, GaN, and InN. 2. Chemical Bonding A. Costales, A. K. Kandalam, A. Pends, M. A. Blanco, R. Pandey J. Phys. Chem. B, 104, 4368 (2000)
59	KPBRN2000 \| PDF First Principles Study of AlN, GaN and InN, 1.Structure, Stability, Vibrations and Ionization A. K. Kandalam, R. Pandey, M. A. Blanco, J. M. Recio, J. Newsam J. Phys. Chem. B, 104, 4361 (2000)
60	POCR2000 \| PDF Modeling of the Properties of Dopants in the NLO Semiconductor CdGeAs₂ R. Pandey, M. C. Ohmer, A. Costales, J. M. Recio Mat. Res. Soc. Symp. Proc., 607, 471 (2000)
61	BRCP2000 \| PDF Transition Path for the B3 ---> B1 Phase Transformation in Semiconductors M. A. Blanco, J. M. Recio, A. Costales, R. Pandey Phys. Rev. B, 62, 10599 (2000)
62	JCBGPG2000 \| PDF Theoretical Study of Native and Rare-Earth Defect Complexes in β-PbF₂ H. Jiang, A. Costales, M. A. Blanco, M. Gu, R. Pandey, J. Gale Phys. Rev. B, 62, 803 (2000)
63	CBPR2000 \| PDF Theoretical Characterization of the High Pressure Phases of PbF₂ A. Costales, M. A. Blanco, R. Pandey, J. M. Recio Phys. Rev. B, 61, 11359 (2000)
64	KP1999 \| PDF Atomistic Modeling of Defects in Yttrium Aluminum Garnet Crystals M. Kukla, R. Pandey J. Am. Ceram. Soc., 82, 2881 (1999)
65	PGSR1999 \| PDF Atomistic Simulation Study of Spinel Oxides: Zinc Aluminate and Zinc Gallate R. Pandey, J. D. Gale, S. K. Sampath, J. M. Recio J. Amer. Ceram. Soc., 82, 3337 (1999)
66	SKP1999 \| PDF Electronic Structure of Spinel Oxides: Zinc Aluminate and Zinc Gallate S. K. Sampath, D. G. Kanhere, R. Pandey J. Phys: Condensed Matter, 11, 3635 (1999)
67	KSHP1998 \| PDF Electronic Structure of YBa₂Cu₃O₇ Ceramics at the MP2 Electron Correlation Level I. G. Kaplan, J. Soullard, J. Hernandez-Cobos, R. Pandey J. Phys. : Condensed Matter, 11, 1049 (1998)
68	POG1998 \| PDF Theoretical Study of Native Acceptors in CdGeAs₂ R. Pandey, M. C. Ohmer, J. Gale J. Phys: Condensed Matter, 10, 5525 (1998)
69	POCR1998 \| PDF Atomistic Calculations of Dopant Binding Energies in ZnGeP₂ R. Pandey, M. Ohmer, A. Costales, J. M. Recio MRS Symp. Proceedings, 484, 525 (1998)
70	RBLPGO1998 \| PDF Compressibility of the High-Pressure Rock-Salt Phase of ZnO J. M. Recio, M. A. Blanco, V. Luana, R. Pandey, L. Gerward, J. S. Olsen Phys. Rev. B, 58, 8949 (1998)
71	VELGP1998 \| PDF Simulation of Point Defects in High Density Luminescent Crystals: Oxygen in Barium Fluoride J. M. Vail, E. Emberly, T. Lu, M. Gu, R. Pandey Phys. Rev. B, 57, 764 (1998)
72	VXPRN1997 \| PDF Density Functional Study of Chromium Oxide Clusters: Structures, Bonding, Vibrations and Stability S. Veliah, K. Xiang, R. Pandey, J. M. Recio, J. Newsam J. Phys. Chem., 102, 1126 (1997)
73	ZPG1997 \| PDF An Interatomic Potential Study of the Properties of GaN P. Zapol, R. Pandey, J. Gale J. Phys: Condens. Matter, 9, 9517 (1997)
74	PZC1997 \| PDF Theoretical Study of Non Polar Surfaces of Aluminum Nitride: Zinc Blende (110) and Wurtzite (1010) R. Pandey, P. Zapol, M. Causa Phys. Rev. B, 55, 16009 (1997)
75	ZPOG1996 \| PDF Atomistic Calculations of Defects in ZnGeP₂ P. Zapol, R. Pandey, M. Ohmer, J. Gale J. Appl. Physics, 79, 671 (199, 79, 671 (1996)
76	PCHS1996 \| PDF The High Pressure Phase Transitions of Silicon and Gallium Nitride : A Comparative Study of Hartree-Fock and Density Functional Calculations R. Pandey, M. Causa, N. Harrison, M. Seel J. Phys: Condens. Matter, 8, 1 (1996)
77	JPZ1996 \| PDF Ab Initio Prediction of GaN (1010) and (110) Anomalous Surface Relaxation J. Jaffe, R. Pandey, P. Zapol Phys. Rev. B, 53, 4209 (1996)
78	GPR1996 \| PDF Local Relaxations and Optical Properties of Cr³⁺ in MgO D. Groh, R. Pandey, J. M. Recio Radiation Effects and Defects, 134, 201 (1996)
79	VPLNV1995 \| PDF Density Functional Study of Structural and Electronic Properties of Cube-like MgO Clusters S. Veliah, R. Pandey, Y. S. Li, J. M. Newsam, B. Vessal Chem. Phys. Lett., 235, 52 (1995)
80	STPC1995 \| PDF Ab Initio Calculations for Dissociative Hydrogen Adsorption on Li₂O Surfaces A. Sutjianto, S. W. Tam, R. Pandey, L. Curtiss J. Nuclear Materials, 219, 250 (1995)
81	PC1994 \| PDF NLO Properties of Si(OH)₄ and Ge(OH)₄ Clusters R. Pandey, M. Coolidge Chem Phys. Lett., 220, 337 (1994)
82	SPR1994 \| PDF Structure and Stability of BN Microclusters - Ab Initio Calculations for (BN)_n (n = 2-4) A. Sutjianto, R. Pandey, J. M. Recio Int. J. Quant. Chem., 52, 199 (1994)
83	PVP1994 \| PDF Point Defects in Magnesium Sulfide U. Puntambekar, S. Veliah, R. Pandey J. Mater. Res., 9, 132 (1994)
84	PJH1994 \| PDF Phase Transition in GaN R. Pandey, J. Jaffe, N. Harrison J. Phys. Chem. Solids, 55, 1357 (1994)
85	GPR1994 \| PDF Embedded Quantum Cluster Study of Local Relaxations and Optical Properties of Cr³⁺ in MgO D. Groh, R. Pandey, J.M. Recio Phys. Rev. B, 50, 14860 (1994)
86	RPA1993 \| PDF Molecular Orbital Calculations on (MgO)_n and (MgO)_n⁺ Clusters (n = 1 - 13) J. Recio, R. Pandey, A. Ayuela J. Chem. Phys., 98, 4783 (1993)
87	PSSJ1993 \| PDF Electronic Structure of High Pressure Phase of AIN R. Pandey, A. Sutjianto, M. Seel, J. Jaffe J. Mater. Res., 8, 1992 (1993)
88	RP1993 \| PDF Ab Initio Study of Neutral and Ionized Microclusters of MgO J. Recio, R. Pandey Phys. Rev. A, 47, 2075 (1993)
89	JPS1993 \| PDF High Pressure Structural and Electronic Properties of ZnS J. Jaffe, R. Pandey, M. Seel Phys. Rev. B, 47, 6299 (1993)
90	RPL1993 \| PDF Quantum Mechanical Modeling of the High Pressure State Equations of ZnO and ZnS J. M. Recio, R. Pandey, V. Luaña Phys. Rev. B, 47, 3401 (1993)
91	PRP1993 \| PDF Defect Energy Calculations of Alkali Chlorides Using Derived Ab Initio Potentials U. Puntambekar, J. M. Recio, R. Pandey Solid State Comm., 85, 423 (1993)
92	RAPK1993 \| PDF Quantum Mechanical Calculations of Stoichiometric MgO Clusters J. M. Recio, A. Ayulea, R. Pandey, A. B. Kunz Z. Phys. d-Atoms, Molecules an, 26, 237 (1993)
93	PLJ1992 \| PDF Electronic Structure of Alkaline Earth Selenides R. Pandey, P. Lepak, J. E. Jaffe Phys. Rev. B, 46, 4976 (1992)
94	ZPK1992 \| PDF Embedded Cluster Study of Cu⁺ - Induced Lattice Relaxation in Alkali Halides J. Zuo, R. Pandey, A. B. Kunz Phys. Rev. B, 45, 2709, 45, 2709 (1992)
95	VPK1992 \| PDF Embedded Quantum Cluster Simulation of Point Defects of Ionic Crystals J. M. Vail, R. Pandey, A. B. Kunz Rev. Solid State Sciences, 5, 241 (1992)
96	PYVZ1992 \| PDF Derivation of Pair Potentials from First Principles and Simulation of NaF Clusters R. Pandey, X. Yang, J. Vail, J. Zuo Solid State Commun., 81, 549 (1992)
97	PJK1991 \| PDF Ab Initio Band Structure Calculations for Alkaline Earth Oxides and Sulfides R. Pandey, J. E. Jaffe, A. B. Kunz Phys. Rev. B, 43, 9228 (1991)
98	JPK1991 \| PDF Electronic Structure of the Rocksalt Structure Semiconductors ZnO and CdO J. E. Jaffe, R. Pandey, A. B. Kunz Phys. Rev. B, 43, 14030 (1991), 43, 14030 (1991)
99	ZPK1991 \| PDF Embedded Cluster Study of the Lithium Trapped Hole Center in Magnesium Oxide J. Zuo, R. Pandey, A. B. Kunz Phys. Rev. B, 44, 7187 (1991), 44, 7187 (1991)
100	PSK1990 \| PDF Ab Initio Study of Localization and Excitation of an Excess Electron in Alkali Halide Clusters R. Pandey, M. Seel, A. B. Kunz Phys. Rev. B, 41, 7955 (1990)

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