-
3
-
-
4243926061
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.66.024108
-
V. B. Sulimov, P. V. Sushko, A. H. Edwards, A. L. Shluger, and A. M. Stoneham, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.024108 66, 024108 (2002).
-
(2002)
Phys. Rev. B
, vol.66
, pp. 024108
-
-
Sulimov, V.B.1
Sushko, P.V.2
Edwards, A.H.3
Shluger, A.L.4
Stoneham, A.M.5
-
4
-
-
0001290399
-
-
IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1999)75:2<127::AID-QUA6>3. 0.CO;2-R
-
T. Bredow, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/(SICI)1097- 461X(1999)75:2<127::AID-QUA6>3.0.CO;2-R 75, 127 (1999).
-
(1999)
Int. J. Quantum Chem.
, vol.75
, pp. 127
-
-
Bredow, T.1
-
5
-
-
0033904438
-
-
SUSCAS 0039-6028 10.1016/S0039-6028(00)00290-9
-
P. V. Sushko, A. L. Shluger, and C. R. A. Catlow, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(00)00290-9 450, 153 (2000).
-
(2000)
Surf. Sci.
, vol.450
, pp. 153
-
-
Sushko, P.V.1
Shluger, A.L.2
Catlow, C.R.A.3
-
6
-
-
0035505796
-
-
JCPSA6 0021-9606 10.1063/1.1407001
-
V. A. Nasluzov, V. V. Rivanenkov, A. B. Gordienko, K. M. Neyman, U. Birkenheuer, and N. Rösch, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1407001 115, 8157 (2001).
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 8157
-
-
Nasluzov, V.A.1
Rivanenkov, V.V.2
Gordienko, A.B.3
Neyman, K.M.4
Birkenheuer, U.5
Rösch, N.6
-
7
-
-
0345713551
-
-
JPCHAX 0022-3654 10.1021/jp9536514
-
D. Bakowies and W. Thiel, J. Phys. Chem. JPCHAX 0022-3654 10.1021/jp9536514 100, 10580 (1996).
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 10580
-
-
Bakowies, D.1
Thiel, W.2
-
8
-
-
0001469392
-
-
JCCHDD 0192-8651 10.1002/1096-987X(200012)21:16<1470::AID-JCC5>3.0. CO;2-L
-
J. Sauer and M. Sierka, J. Comput. Chem. JCCHDD 0192-8651 10.1002/1096-987X(200012)21:16<1470::AID-JCC5>3.0.CO;2-L 21, 1470 (2000).
-
(2000)
J. Comput. Chem.
, vol.21
, pp. 1470
-
-
Sauer, J.1
Sierka, M.2
-
9
-
-
0001664117
-
-
JCCHDD 0192-8651 10.1002/1096-987X(200012)21:16<1433::AID-JCC2>3.0. CO;2-P
-
R. J. Hall, S. A. Hinde, N. A. Burton, and I. H. Hillier, J. Comput. Chem. JCCHDD 0192-8651 10.1002/1096-987X(200012)21:16<1433::AID-JCC2>3.0. CO;2-P 21, 1433 (2000).
-
(2000)
J. Comput. Chem.
, vol.21
, pp. 1433
-
-
Hall, R.J.1
Hinde, S.A.2
Burton, N.A.3
Hillier, I.H.4
-
10
-
-
0030573150
-
-
CHPLBC 0009-2614 10.1016/S0009-2614(96)01165-7
-
X. Assfeld and J.-L. Rivail, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(96)01165-7 263, 100 (1996).
-
(1996)
Chem. Phys. Lett.
, vol.263
, pp. 100
-
-
Assfeld, X.1
Rivail, J.-L.2
-
11
-
-
0001664118
-
-
JCCHDD 0192-8651 10.1002/1096-987X(200012)21:16<1442::AID-JCC3>3.0. CO;2-O
-
R. B. Murphy, D. M. Philipp, and R. A. Freisner, J. Comput. Chem. JCCHDD 0192-8651 10.1002/1096-987X(200012)21:16<1442::AID-JCC3>3.0.CO;2-O 21, 1442 (2000).
-
(2000)
J. Comput. Chem.
, vol.21
, pp. 1442
-
-
Murphy, R.B.1
Philipp, D.M.2
Freisner, R.A.3
-
12
-
-
0035933971
-
-
JCPSA6 0021-9606 10.1063/1.1380712
-
I. V. Abarenkov and I. I. Tupitsyn, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1380712 115, 1650 (2001).
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 1650
-
-
Abarenkov, I.V.1
Tupitsyn, I.I.2
-
14
-
-
0041468782
-
-
JCCHDD 0192-8651 10.1002/1096-987X(200012)21:16<1419::AID-JCC1>3.0. CO;2-C
-
T. Vreven and K. Morokuma, J. Comput. Chem. JCCHDD 0192-8651 10.1002/1096-987X(200012)21:16<1419::AID-JCC1>3.0.CO;2-C 21, 1419 (2000).
-
(2000)
J. Comput. Chem.
, vol.21
, pp. 1419
-
-
Vreven, T.1
Morokuma, K.2
-
15
-
-
0000833138
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.56.1743
-
I. V. Abarenkov, V. L. Bulatov, R. Godby, V. Heine, M. C. Payne, P. V. Souchko, A. V. Titov, and I. I. Tupitsyn, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.1743 56, 1743 (1997).
-
(1997)
Phys. Rev. B
, vol.56
, pp. 1743
-
-
Abarenkov, I.V.1
Bulatov, V.L.2
Godby, R.3
Heine, V.4
Payne, M.C.5
Souchko, P.V.6
Titov, A.V.7
Tupitsyn, I.I.8
-
16
-
-
0000954301
-
-
JPSOAW 0022-3719 10.1088/0022-3719/21/29/004
-
L. N. Kantorovich, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/21/29/ 004 21, 5041 (1988).
-
(1988)
J. Phys. C
, vol.21
, pp. 5041
-
-
Kantorovich, L.N.1
-
17
-
-
0010249860
-
-
JPSOAW 0022-3719 10.1088/0022-3719/21/29/005
-
L. N. Kantorovich, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/21/29/ 005 21, 5057 (1988).
-
(1988)
J. Phys. C
, vol.21
, pp. 5057
-
-
Kantorovich, L.N.1
-
19
-
-
0011407476
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.32.335
-
R. McWeeny, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.32.335 32, 335 (1960).
-
(1960)
Rev. Mod. Phys.
, vol.32
, pp. 335
-
-
McWeeny, R.1
-
20
-
-
19544386620
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.70.075113
-
O. Danyliv and L. Kantorovich, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.075113 70, 075113 (2004).
-
(2004)
Phys. Rev. B
, vol.70
, pp. 075113
-
-
Danyliv, O.1
Kantorovich, L.2
-
26
-
-
0037026507
-
-
IJQCB2 0020-7608 10.1002/qua.10284
-
E. K. Shidlovskaya, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.10284 89, 349 (2002).
-
(2002)
Int. J. Quantum Chem.
, vol.89
, pp. 349
-
-
Shidlovskaya, E.K.1
-
28
-
-
0000342940
-
-
JCCHDD 0192-8651 10.1002/1096-987X(200012)21:16<1458::AID-JCC4>3.0. CO;2-2
-
Y. Mo and J. Gao, J. Comput. Chem. JCCHDD 0192-8651 10.1002/1096- 987X(200012)21:16<1458::AID-JCC4>3.0.CO;2-2 21, 1458 (2000).
-
(2000)
J. Comput. Chem.
, vol.21
, pp. 1458
-
-
Mo, Y.1
Gao, J.2
-
30
-
-
0001007534
-
-
JCPSA6 0021-9606 10.1063/1.1733420
-
W. H. Adams, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1733420 37, 2009 (1962).
-
(1962)
J. Chem. Phys.
, vol.37
, pp. 2009
-
-
Adams, W.H.1
-
31
-
-
0003849697
-
-
edited by O. Chalwet, R. Daudel, and J. P. Malrieu (Reidel, Dordrecht
-
Localization and Delocalization in Quantum Chemistry, edited by, O. Chalwet,,, R. Daudel,, and, J. P. Malrieu, (Reidel, Dordrecht, 1975).
-
(1975)
Localization and Delocalization in Quantum Chemistry
-
-
-
33
-
-
0141991885
-
-
CMMSEM 0927-0256 10.1016/S0927-0256(03)00109-5
-
G. Karlström, R. Lindh, P.-A. Malmqvist, B. O. Roos, U. Ryde, V. Veryazov, P.-O. Widmark, M. Cossi, B. Schimmelpfennig, P. Neogrady, and L. Seijo, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(03)00109-5 28, 222 (2003).
-
(2003)
Comput. Mater. Sci.
, vol.28
, pp. 222
-
-
Karlström, G.1
Lindh, R.2
Malmqvist, P.-A.3
Roos, B.O.4
Ryde, U.5
Veryazov, V.6
Widmark, P.-O.7
Cossi, M.8
Schimmelpfennig, B.9
Neogrady, P.10
Seijo, L.11
-
35
-
-
36849129089
-
-
JCPSA6 0021-9606 10.1063/1.1747296
-
R. S. Mulliken, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1747296 49, 497 (1949).
-
(1949)
J. Chem. Phys.
, vol.49
, pp. 497
-
-
Mulliken, R.S.1
-
36
-
-
0000509295
-
-
JCPSA6 0021-9606 10.1063/1.1712065
-
V. Magnasco and A. Perico, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1712065 47, 971 (1967).
-
(1967)
J. Chem. Phys.
, vol.47
, pp. 971
-
-
Magnasco, V.1
Perico, A.2
-
37
-
-
0030123546
-
-
JPCHAX 0022-3654 10.1021/jp952779i
-
I. Mayer, J. Phys. Chem. JPCHAX 0022-3654 10.1021/jp952779i 100, 6249 (1996).
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 6249
-
-
Mayer, I.1
-
39
-
-
0003400758
-
-
Lecture Notes in Chemistry Vol. Springer, Berlin
-
C. Pisani, R. Dovesi, and C. Roetti, Hartree-Fock Ab Initio Treatment of Crystalline Systems, Lecture Notes in Chemistry Vol. 48 (Springer, Berlin, 1988).
-
(1988)
Hartree-Fock Ab Initio Treatment of Crystalline Systems
, vol.48
-
-
Pisani, C.1
Dovesi, R.2
Roetti, C.3
-
40
-
-
0031098933
-
-
SUSCAS 0039-6028 10.1016/S0039-6028(96)01244-7
-
L. N. Kantorovich and M. J. Gillan, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(96)01244-7 374, 373 (1997).
-
(1997)
Surf. Sci.
, vol.374
, pp. 373
-
-
Kantorovich, L.N.1
Gillan, M.J.2
-
41
-
-
84944675147
-
-
MOPHAM 0026-8976 10.1080/00268979300103121
-
A. Bergner, M. Dolg, W. Kuechle, H. Stoll, and H. Preuss, Mol. Phys. MOPHAM 0026-8976 10.1080/00268979300103121 80, 1431 (1993).
-
(1993)
Mol. Phys.
, vol.80
, pp. 1431
-
-
Bergner, A.1
Dolg, M.2
Kuechle, W.3
Stoll, H.4
Preuss, H.5
-
42
-
-
23044467572
-
-
IJQCB2 0020-7608 10.1002/qua.20408
-
R. A. Evarestov, V. P. Smirnov, I. I. Tupitsyn, and D. E. Usvyat, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.20408 104, 110 (2005).
-
(2005)
Int. J. Quantum Chem.
, vol.104
, pp. 110
-
-
Evarestov, R.A.1
Smirnov, V.P.2
Tupitsyn, I.I.3
Usvyat, D.E.4
-
43
-
-
4243690324
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.56.12847
-
N. Marzari and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.12847 56, 12847 (1997).
-
(1997)
Phys. Rev. B
, vol.56
, pp. 12847
-
-
Marzari, N.1
Vanderbilt, D.2
|