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Chemical accuracy for the van der Waals density functionalKLIMES, Jiří; BOWLER, David R; MICHAELIDES, Angelos et al.Journal of physics. Condensed matter (Print). 2010, Vol 22, Num 2, issn 0953-8984, 022201.1-022201.5Article

Generalized-gradient-functional treatment of strain in density-functional perturbation theoryHAMANN, D. R; RABE, Karin M; VANDERBILT, David et al.Physical review B. Condensed matter and materials physics. 2006, Vol 72, Num 3, pp 033102.1-033102.4, issn 1098-0121Article

Bayesian error estimation in density-functional theoryMORTENSEN, J. J; KAASBJERG, K; FREDERIKSEN, S. L et al.Physical review letters. 2005, Vol 95, Num 21, pp 216401.1-216401.4, issn 0031-9007Article

Nonempirical construction of current-density functionals from conventional density-functional approximationsJIANMIN TAO; PERDEW, John P.Physical review letters. 2005, Vol 95, Num 19, pp 196403.1-196403.4, issn 0031-9007Article

Using Ar adsorption to estimate the van der Waals contribution to the wetting of Ru(0001)FEIBELMAN, Peter J.Physical review B. Condensed matter and materials physics. 2005, Vol 72, Num 11, pp 113405.1-113405.3, issn 1098-0121Article

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

Electric-field effects on magnetic anisotropy in Pd/Fe/Pd(0 0 1) surfaceHARAGUCHI, Shinya; TSUJIKAWA, Masahito; GOTOU, Junpei et al.Journal of physics. D, Applied physics (Print). 2011, Vol 44, Num 6, issn 0022-3727, 064005.1-064005.8Article

A systematic investigation of stacking faults in magnesium via first-principles calculationWEN, L; CHEN, P; TONG, Z.-F et al.The European physical journal. B, Condensed matter physics (Print). 2009, Vol 72, Num 3, pp 397-403, issn 1434-6028, 7 p.Article

Computational study of stacking faults in sapphire using total energy methodsJHON, M. H; GLAESER, A. M; CHRZAN, D. C et al.Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 21, pp 214101.1-214101.5, issn 1098-0121Article

Gallium stabilization of δ-Pu : Density-functional calculationsSADIGH, Babak; WOLFER, Wilhelm G.Physical review B. Condensed matter and materials physics. 2005, Vol 72, Num 20, pp 205122.1-205122.12, issn 1098-0121Article

Structural properties of AlN from first principles calculationsSAIB, S; BOUARISSA, N.The European physical journal. B, Condensed matter physics. 2005, Vol 47, Num 3, pp 379-383, issn 1434-6028, 5 p.Article

Theoretical study of crossed and parallel carbon nanotube junctions and three-dimensional grid structuresDAG, S; SENGER, R. T; CIRACI, S et al.Physical review B. Condensed matter and materials physics. 2004, Vol 70, Num 20, pp 205407.1-205407.9, issn 1098-0121, 2Article

The Magnetic Properties of Mn_xFe_1―xNiSi (x = 0, 0.25, 0.5, 0.75, 1) AlloysVAEZ, Aminollah.Journal of superconductivity and novel magnetism. 2013, Vol 26, Num 4, pp 1339-1341, issn 1557-1939, 3 p.Conference Paper

DFT calculation of the stability and mobility of noble gas atoms in siliconCHARAF EDDIN, A; LUCAS, G; BEAUFORT, M. F et al.Computational materials science. 2009, Vol 44, Num 4, pp 1030-1033, issn 0927-0256, 4 p.Article

Charge-induced structural changes in Al₁₂C clustersLI, S. F; GONG, X. G.Physical review B. Condensed matter and materials physics. 2004, Vol 70, Num 7, pp 075404.1-075404.5, issn 1098-0121Article

Lowest energy structures of anionic Si_n (n = 11-25) clustersLI, Bao-Xing; QING XU.Physica status solidi. B. Basic research. 2004, Vol 241, Num 5, pp 990-997, issn 0370-1972, 8 p.Article

Elastic constants of AlB₂-type compounds from first-principles calculationsDUAN, Y. H; SUN, Y; GUO, Z. Z et al.Computational materials science. 2012, Vol 51, Num 1, pp 112-116, issn 0927-0256, 5 p.Article

Consequences of the intrachain dimer-monomer spin frustration and the interchain dimer-monomer spin exchange in the diamond-chain compound azurite Cu₃(CO₃)₂(OH)₂KANG, J; LEE, C; KREMER, R. K et al.Journal of physics. Condensed matter (Print). 2009, Vol 21, Num 39, issn 0953-8984, 392201.1-392201.5Article

Effect of substituted IIIB transition metals on electronic properties of indium oxide by first-principles calculationsKOMPANY, A; RAHNAMAYE ALIABAD, H. A; HOSSEINI, S. M et al.Physica status solidi. B. Basic research. 2007, Vol 244, Num 2, pp 619-628, issn 0370-1972, 10 p.Article

Intrinsic character of the (3 × 3) to (√3 × √3) phase transition in Pb/Si(111)BRIHUEGA, I; DISTANCE, O; PEREZ, Rubén et al.Physical review letters. 2005, Vol 94, Num 4, pp 046101.1-046101.4, issn 0031-9007Article

Calculated quasiparticle and optical properties of orthorhombic and cubic Ca₂SiLEBEGUE, S; ARNAUD, B; ALOUANI, M et al.Physical review B. Condensed matter and materials physics. 2005, Vol 72, Num 8, pp 085103.1-085103.8, issn 1098-0121Article

Vacancies in GaN bulk and nanowires: effect of self-interaction correctionsCARTER, Damien J; FUCHS, Martin; STAMPFL, Catherine et al.Journal of physics. Condensed matter (Print). 2012, Vol 24, Num 25, issn 0953-8984, 255801.1-255801.8Article