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Ernzerhof, M.3
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19
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84891737627
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Landrum, G. A. Viewkel, Version 3.0. Viewkel is distributed as part of the YAeHMOP extended Hiickel molecular orbital package and is freely available on the Internet at
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Landrum, G. A. Viewkel, Version 3.0. Viewkel is distributed as part of the YAeHMOP extended Hiickel molecular orbital package and is freely available on the Internet at http://overlap.chem.cornell.edu:8080/YAeHMOP.html.
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20
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84891748924
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The RWIGS values for Pb (1.725 Å), P (1.233 Å), and Au (1.503 Å) are the default parameters from the pseudopotential file. There are real problems with VASP projected DOS values not adding up to the total DOS.
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The RWIGS values for Pb (1.725 Å), P (1.233 Å), and Au (1.503 Å) are the default parameters from the pseudopotential file. There are real problems with VASP projected DOS values not adding up to the total DOS.
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24
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84891746252
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Pb=Pb bonds are trans-bent pyramidalized; the computations here are for both a planar and trans-bent pyramidalized geometry.
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Pb=Pb bonds are trans-bent pyramidalized; the computations here are for both a planar and trans-bent pyramidalized geometry.
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28
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0037463685
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Zank, J.; Schier, A.; Schmidbaur, H. Z. J. Chem. Soc., Dalton Trans. 1999, 3, 415.
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Pyykkö, P.1
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Mendizabal, F.3
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35
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84891739244
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Note the difference in these curves for the Pb single and double bond models of the structures, inset in Figure 5; the isolated line for Pb features some multiple bonding.
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Note the difference in these curves for the Pb single and double bond models of the structures, inset in Figure 5; the isolated line for Pb features some multiple bonding.
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37
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84891744299
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We have found instances in elemental structures where variants of a structure are nearly equal (or possibly lower) in energy to the observed bulk structures work to be reported elsewhere, not that they will be easy to make
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We have found instances in elemental structures where variants of a structure are nearly equal (or possibly lower) in energy to the observed bulk structures (work to be reported elsewhere): not that they will be easy to make.
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38
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0001533973
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Ho, K.M.4
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40849100707
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Tegenkamp, C.; Ohta, T.; McChesney, J. L.; Dil, H.; Rotenberg, E. Pfnur, H.; Horn, K. Phys. Rev.B 2008, 100, 076802.
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Tegenkamp, C.1
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McChesney, J.L.3
Dil, H.4
Rotenberg, E.5
Pfnur, H.6
Horn, K.7
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33750161639
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Höhn, P.; Auffermann, G.; Ramlau, R.; Rosner, H.; Schnelle, W. Kniep, R. Angew. Chem., Int. Ed. 2006, 45, 6681.
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Höhn, P.1
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Ramlau, R.3
Rosner, H.4
Schnelle, W.5
Kniep, R.6
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43
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84891742095
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The geometries of the channel are not changed, and the M-M distanci is held constant (Pb-Pb = 3.20 Å Tl-Tl = 3.19 Å Hg-Hg = 3.K Å).
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The geometries of the channel are not changed, and the M-M distanci is held constant (Pb-Pb = 3.20 Å Tl-Tl = 3.19 Å Hg-Hg = 3.K Å).
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45
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0034580675
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Choi, B.; Moon, B.; Seo, H.; Jeong, J.; Lee, H.; Seo, W. Mat. Des. 2000, 21, 567.
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0034679488
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Papoian, G. A.; Hoffmann, R. Angew. Chem., Int. Ed. 2000, 39, 2408.
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Papoian, G.A.1
Hoffmann, R.2
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