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A density functional study of carbon monoxide adsorption on (1 0 0) surface of γ-uraniumDHOLABHAI, Pratik P; RAY, Asok K.Journal of alloys and compounds. 2007, Vol 444-445, pp 356-362, issn 0925-8388, 7 p.Conference Paper

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Density functional calculations for manganese impurity in bulk silicon materialALZAHRANI, A. Z.Physica. B, Condensed matter. 2010, Vol 405, Num 19, pp 4195-4200, issn 0921-4526, 6 p.Article

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Magnetic coupling constants from a hybrid density functional with 35% hartree-fock exchangeXIAOBING FENG; HARRISON, N. M.Physical review B. Condensed matter and materials physics. 2004, Vol 70, Num 9, pp 092402.1-092402.4, issn 1098-0121Article

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Structural and electronic properties of Ni₅Nb₃Zr₅ clusters as a local structural unit of Ni-Nb-Zr glassy alloysFUJIMA, N; HARA, K; HOSHINO, T et al.The European physical journal. D, Atomic, molecular and optical physics (Print). 2011, Vol 63, Num 2, pp 177-181, issn 1434-6060, 5 p.Conference Paper

Explicit inclusion of paramagnetic current density in the exchange-correlation functionals of current-density functional theoryJIANMIN TAO.Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 20, pp 205107.1-205107.5, issn 1098-0121Article

Defect energies of graphite : Density-functional calculationsLI, L; REICH, S; ROBERTSON, J et al.Physical review B. Condensed matter and materials physics. 2005, Vol 72, Num 18, pp 184109.1-184109.10, issn 1098-0121Article

First-principles study on the structural and electronic properties of LiB and its hydrides (Li₂B_nH_n, n=5, 8, 12, LiBH₄)WANG HAIPING; GE FANGFANG; WANG XUEMIN et al.Physica. B, Condensed matter. 2011, Vol 406, Num 14, pp 2709-2713, issn 0921-4526, 5 p.Article

Theoretical studies on the structural, electronic, and optical properties of Cu₂CdGeSe₄DAN LI; FURI LING; ZHENYE ZHU et al.Physica. B, Condensed matter. 2011, Vol 406, Num 17, pp 3299-3302, issn 0921-4526, 4 p.Article

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Relaxation of the (111) surface of δ-Pu and effects on atomic adsorption : An ab initio studyATTA-FYNN, Raymond; RAY, Asok K.Physica. B, Condensed matter. 2007, Vol 400, Num 1-2, pp 307-316, issn 0921-4526, 10 p.Article

Pressure induced phase transition in ZnSCHEN, Xiang-Rong; LI, Xiao-Feng; CAI, Ling-Cang et al.Solid state communications. 2006, Vol 139, Num 5, pp 246-249, issn 0038-1098, 4 p.Article

First principles studies of band structure and electronic properties of ZnSeADETUNJI, B. I; ADEBAMBO, P. O; ADEBAYO, G. A et al.Journal of alloys and compounds. 2012, Vol 513, pp 294-299, issn 0925-8388, 6 p.Article

Structural and elastic properties of typical equiatomic ternary intermetallic compound TiNiSi under pressureBO KONG; CHEN, Xiang-Rong; CAI, Ling-Cang et al.Physica. B, Condensed matter. 2010, Vol 405, Num 6, pp 1591-1595, issn 0921-4526, 5 p.Article

Electronic properties of GaN at high-pressure from local density and generalized gradient approximationsSAIB, S; BOUARISSA, N.Computational materials science. 2006, Vol 37, Num 4, pp 613-617, issn 0927-0256, 5 p.Article

Ab initio study of cubic PbS_xSe_1-x alloysKACIMI, S; ZAOUI, A; ABBAR, B et al.Journal of alloys and compounds. 2008, Vol 462, Num 1-2, pp 135-141, issn 0925-8388, 7 p.Article

Transition phase and electronic structure of SrS under pressure from first-principles calculationsLU, Lai-Yu; TAN, Jia-Jin; JIA, Ou-He et al.Physica. B, Condensed matter. 2007, Vol 399, Num 1, pp 66-69, issn 0921-4526, 4 p.Article

First-principles calculations for structure and equation of state of MgB₂ at high pressureCHEN, Xiang-Rong; WANG, Hai-Yan; YAN CHENG et al.Physica. B, Condensed matter. 2005, Vol 370, Num 1-4, pp 281-286, issn 0921-4526, 6 p.Article