-
6
-
-
21544464605
-
-
Frenklach M, Kematick R, Huang D, Howard W, Spear KE, Phelps A, Koba R, J Appl Phys 66:395, 1989.
-
(1989)
J Appl Phys
, vol.66
, pp. 395
-
-
Frenklach, M.1
Kematick, R.2
Huang, D.3
Howard, W.4
Spear, K.E.5
Phelps, A.6
Koba, R.7
-
7
-
-
33748189594
-
-
Greiner NR, Phillips D, Johnson S, Volk F, Nature 333:440, 1988.
-
(1988)
Nature
, vol.333
, pp. 440
-
-
Greiner, N.R.1
Phillips, D.2
Johnson, S.3
Volk, F.4
-
9
-
-
33745024454
-
-
Sawaoka, AB (ed.), Springer-Verlag
-
in Shock Waves to Materials Science, Sawaoka, AB (ed.), p. 17, Springer-Verlag, 1993.
-
(1993)
Shock Waves to Materials Science
, pp. 17
-
-
-
11
-
-
27944484029
-
-
Bucknum MJ, Stamatin I, Castro EA, Mol Phys 103(20):2707, 2005.
-
(2005)
Mol Phys
, vol.103
, Issue.20
, pp. 2707
-
-
Bucknum, M.J.1
Stamatin, I.2
Castro, E.A.3
-
12
-
-
0037171005
-
-
Segall MD, Lindan PJD, Probert MJ, Pickard CJ, Hasnip PJ, Clark SJ, Payne MC, J Phys Cond Mat 14(11):2717-2743, 2002; For the present implementation of CASTEP, used to optimize the structural parameters of glitter, ultrasoft pseudopotentials were employed, the basis set had an energy cutoff of 400 eV and k-point sampling was done with a 10 x 10 x 4 mesh.
-
(2002)
J Phys Cond Mat
, vol.14
, Issue.11
, pp. 2717-2743
-
-
Segall, M.D.1
Lindan, P.J.D.2
Probert, M.J.3
Pickard, C.J.4
Hasnip, P.J.5
Clark, S.J.6
Payne, M.C.7
-
15
-
-
43949151310
-
-
Balaban AT, Klein DJ, Folden CA, Chem Phys Lett 217(3):266, 1994.
-
(1994)
Chem Phys Lett
, vol.217
, Issue.3
, pp. 266
-
-
Balaban, A.T.1
Klein, D.J.2
Folden, C.A.3
-
17
-
-
11944256577
-
-
CASTEP (Cambridge Serial Total Energy Package) was created and developed by Professor M.C. Payne and others in the 1980s. It is a, computational procedure based upon the density functional theory (DFT) referenced in Ref. 15. The details of the CASTEP program are described in Rev Mod Phys 64:1045, 1992.
-
(1992)
Rev Mod Phys
, vol.64
, pp. 1045
-
-
-
18
-
-
33745018767
-
-
Personal communication from Professor Roald Hoffmann at Cornell University, Department of Chemistry and Chemical Biology, Ithaca, New York, 14853
-
Personal communication from Professor Roald Hoffmann at Cornell University, Department of Chemistry and Chemical Biology, Ithaca, New York, 14853.
-
-
-
-
19
-
-
27944509936
-
-
Theoretical diffraction data for the glitter lattice, including intensity calculations, with lattice parameters for the tetragonal cell of a = 2.530 Å and c = 5.980 Å, have been reported previously. See Bucknum MJ, Chemistry Preprint Archive 11:10-62, 2000;
-
(2000)
Chemistry Preprint Archive
, vol.11
, pp. 10-62
-
-
Bucknum, M.J.1
-
21
-
-
0042097727
-
-
Bucknum MJ, Carbon 35(1):1, 1997.
-
(1997)
Carbon
, vol.35
, Issue.1
, pp. 1
-
-
Bucknum, M.J.1
-
23
-
-
0003403034
-
-
Oxford University Press, Oxford, UK
-
Cox PA, The Electronic Structure and Chemistry of Solids, 1st ed., Oxford University Press, Oxford, UK, 1987.
-
(1987)
The Electronic Structure and Chemistry of Solids, 1st Ed.
-
-
Cox, P.A.1
-
24
-
-
0003438540
-
-
Cornell University Press, Ithaca, New York
-
Pauling L, The Nature of the Chemical Bond, 3rd ed., Cornell University Press, Ithaca, New York, 1989.
-
(1989)
The Nature of the Chemical Bond, 3rd Ed.
-
-
Pauling, L.1
-
25
-
-
0004200260
-
-
Brooks-Cole, New York, NY
-
McMurry JE, Organic Chemistry, 6th ed., Brooks-Cole, New York, NY, 2004.
-
(2004)
Organic Chemistry, 6th Ed.
-
-
McMurry, J.E.1
-
27
-
-
27744598857
-
-
Hoffmann R, Imamura A, Zeiss G, J Am Chem, Soc 89:5215, 1967.
-
(1967)
J Am Chem, Soc
, vol.89
, pp. 5215
-
-
Hoffmann, R.1
Imamura, A.2
Zeiss, G.3
-
29
-
-
0028424034
-
-
Maslak P, Adv Mater 6(5):405, 1994.
-
(1994)
Adv Mater
, vol.6
, Issue.5
, pp. 405
-
-
Maslak, P.1
-
31
-
-
0041655850
-
-
Smolinski S, Balazy M, Iwamura H, Sugawara T, Kawada Y, Iwamura M, Bull Chem Soc Jpn 55:1106, 1982.
-
(1982)
Bull Chem Soc Jpn
, vol.55
, pp. 1106
-
-
Smolinski, S.1
Balazy, M.2
Iwamura, H.3
Sugawara, T.4
Kawada, Y.5
Iwamura, M.6
-
33
-
-
33745040902
-
-
Simkin BY, Makarov SP, Furmanova NG, Karaev KS, Minkin VI, Chem Heterocycl Compds 948: 1978.
-
(1978)
Chem Heterocycl Compds
, vol.948
-
-
Simkin, B.Y.1
Makarov, S.P.2
Furmanova, N.G.3
Karaev, K.S.4
Minkin, V.I.5
-
34
-
-
0042657747
-
-
PhD thesis, Cornell University
-
Foos JS, Synthesis and Reactivity of Spiro[4.4]Nonatetraene and Spiro[4.4]Nona-1,3,6-Triene, PhD thesis, Cornell University, 1974.
-
(1974)
Synthesis and Reactivity of Spiro[4.4]Nonatetraene and Spiro[4.4]Nona-1,3,6-Triene
-
-
Foos, J.S.1
-
35
-
-
0000869355
-
-
Batich C, Heilbronner E, Rommel E, Semmelhack MF, Foos JS, J Am Chem Soc 96:7662, 1974.
-
(1974)
J Am Chem Soc
, vol.96
, pp. 7662
-
-
Batich, C.1
Heilbronner, E.2
Rommel, E.3
Semmelhack, M.F.4
Foos, J.S.5
-
40
-
-
20644438873
-
-
The Amsterdam Density Functional program (ADF2002.02) was employed in the calculations of the glitter band structure and DOS. Details of this program package can be found in the following reference, te Velde G, Bickelhaupt FM, Baerends EJ, Guerra CF, van Gisbergen SJA, Snijders JG, Ziegler T, J Comput Chem 22:931, 2001.
-
(2001)
J Comput Chem
, vol.22
, pp. 931
-
-
-
41
-
-
10044268445
-
-
Stamatin I, Dumitru A, Bucknum MJ, Ciupina, V, Prodan G, Mol Cryst Liq Cryst 417:167, 2004.
-
(2004)
Mol Cryst Liq Cryst
, vol.417
, pp. 167
-
-
Stamatin, I.1
Dumitru, A.2
Bucknum, M.J.3
Ciupina, V.4
Prodan, G.5
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