-
12
-
-
3343014210
-
-
J.P. Perdew, S. Kurth, A. Zupan, P. Blaha. Phys. Rev. Lett., 82, 2544 (1999).
-
(1999)
Phys. Rev. Lett.
, vol.82
, pp. 2544
-
-
Perdew, J.P.1
Kurth, S.2
Zupan, A.3
Blaha, P.4
-
16
-
-
0001652762
-
-
F.A. Hamprecht, A.J. Cohen, D.J. Tozer, N.C. Handy. J. chem. Phys., 109, 6264 (1998).
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 6264
-
-
Hamprecht, F.A.1
Cohen, A.J.2
Tozer, D.J.3
Handy, N.C.4
-
17
-
-
0003867643
-
-
University of Torino, Torino
-
V.R. Saunders, R. Dovesi, C. Roetti, M Causà, N.M. Harrison, R. Orlando, C.M. Zicovich-Wilson. CRYSTAL98 User's manual, University of Torino, Torino (1998).
-
(1998)
CRYSTAL98 User's Manual
-
-
Saunders, V.R.1
Dovesi, R.2
Roetti, C.3
Causà, M.4
Harrison, N.M.5
Orlando, R.6
Zicovich-Wilson, C.M.7
-
20
-
-
27944493369
-
-
C.R.A. Catlow, E.A. Kotomin (Eds), IOS Press
-
G. Mallia, R. Orlando, M. Llunell, R. Dovesi. In Computational Materials Science, C.R.A. Catlow, E.A. Kotomin (Eds), pp. 102-121, IOS Press (2003).
-
(2003)
Computational Materials Science
, pp. 102-121
-
-
Mallia, G.1
Orlando, R.2
Llunell, M.3
Dovesi, R.4
-
24
-
-
11244275525
-
-
M. Alfredsson, G.D. Price, C.R.A. Catlow, S.C. Parker, J.P. Brodholt, R. Orlando. Phys. Rev. B, 70, 165111 (2004).
-
(2004)
Phys. Rev. B
, vol.70
, pp. 165111
-
-
Alfredsson, M.1
Price, G.D.2
Catlow, C.R.A.3
Parker, S.C.4
Brodholt, J.P.5
Orlando, R.6
-
25
-
-
28044465060
-
-
J. McGrady, N. Kaltsoyannis (Eds), Springer-Verlag, Heidelberg
-
F. Corà, M. Alfredsson, G. Mallia, D.S. Middlemiss, W.C. Mackrodt, R. Dovesi, R. Orlando. In Density Functional Theory in Inorganic Chemistry, Structure and Bonding, J. McGrady, N. Kaltsoyannis (Eds), Vol. 113, pp. 171-232, Springer-Verlag, Heidelberg (2004).
-
(2004)
Density Functional Theory in Inorganic Chemistry, Structure and Bonding
, vol.113
, pp. 171-232
-
-
Corà, F.1
Alfredsson, M.2
Mallia, G.3
Middlemiss, D.S.4
Mackrodt, W.C.5
Dovesi, R.6
Orlando, R.7
-
27
-
-
33751385457
-
-
G.H. Kwei, A.C. Lawson, S.J.L. Billinge, S.-W. Cheong. J. phys. Chem., 97, 2368 (1993).
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 2368
-
-
Kwei, G.H.1
Lawson, A.C.2
Billinge, S.J.L.3
Cheong, S.-W.4
-
31
-
-
1942451474
-
-
University of Torino, Torino
-
V.R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C.M. Zicovich-Wilson, N.M. Harrison, K. Doll, B. Civalleri, I. Bush, Ph. D'Arco, M. Llunell. CRYSTAL2003 User's manual. University of Torino, Torino (2003).
-
(2003)
CRYSTAL2003 User's Manual
-
-
Saunders, V.R.1
Dovesi, R.2
Roetti, C.3
Orlando, R.4
Zicovich-Wilson, C.M.5
Harrison, N.M.6
Doll, K.7
Civalleri, B.8
Bush, I.9
D'Arco, P.10
Llunell, M.11
-
32
-
-
85069104144
-
-
www.crystal.unito.it/Basis_Sets/ptable.html
-
-
-
-
33
-
-
0003400758
-
-
Lecture Notes in Chemistry, Springer-Verlag, Heidelberg
-
C. Pisani, R. Dovesi, C. Roetti, Hartree Fock ab initio Treatment of Crystalline Systems, Vol. 48, Lecture Notes in Chemistry, Springer-Verlag, Heidelberg (1998).
-
(1998)
Hartree Fock Ab Initio Treatment of Crystalline Systems
, vol.48
-
-
Pisani, C.1
Dovesi, R.2
Roetti, C.3
-
39
-
-
85038928069
-
-
Ph. Baranek, C.M. Zicovich-Wilson, C. Roetti, R. Orlando, R. Dovesi. Phys. Rev. B, 64, 125102 (2001).
-
(2001)
Phys. Rev. B
, vol.64
, pp. 125102
-
-
Baranek, P.1
Zicovich-Wilson, C.M.2
Roetti, C.3
Orlando, R.4
Dovesi, R.5
-
40
-
-
33845373759
-
-
R.A. Wheeler, M.H. Whangbo, T. Hughbanks, R. Hoffman, J.K. Burdett, T.A. Albright. J. Am. chem. Soc. 108, 2222 (1986).
-
(1986)
J. Am. Chem. Soc.
, vol.108
, pp. 2222
-
-
Wheeler, R.A.1
Whangbo, M.H.2
Hughbanks, T.3
Hoffman, R.4
Burdett, J.K.5
Albright, T.A.6
-
44
-
-
0027115880
-
-
R.E. Cohen. Nature, 358, 136 (1992).
-
(1992)
Nature
, vol.358
, pp. 136
-
-
Cohen, R.E.1
-
47
-
-
33845281352
-
-
J.K. Burdett, T. Hughbanks, G.J. Miller, J.W. Richardson, J.V. Smith. J. Am. chem. Soc., 109, 3639 (1987).
-
(1987)
J. Am. Chem. Soc.
, vol.109
, pp. 3639
-
-
Burdett, J.K.1
Hughbanks, T.2
Miller, G.J.3
Richardson, J.W.4
Smith, J.V.5
|