-
1
-
-
0000951172
-
-
JCPSA6 0021-9606,. 10.1063/1.1681478
-
R. R. Smardzewski and W. B. Fox, J. Chem. Phys. JCPSA6 0021-9606 60, 2980 (1974). 10.1063/1.1681478
-
(1974)
J. Chem. Phys.
, vol.60
, pp. 2980
-
-
Smardzewski, R.R.1
Fox, W.B.2
-
2
-
-
25544464418
-
-
JCPSA6 0021-9606,. 10.1063/1.444119
-
S. A. Sorenson and P. N. Noble, J. Chem. Phys. JCPSA6 0021-9606 77, 2483 (1982). 10.1063/1.444119
-
(1982)
J. Chem. Phys.
, vol.77
, pp. 2483
-
-
Sorenson, S.A.1
Noble, P.N.2
-
3
-
-
0009406452
-
-
INOCAJ 0020-1669,. 10.1021/ic50118a039
-
P. S. Ganguli and H. A. McGee, Jr., Inorg. Chem. INOCAJ 0020-1669 11, 3071 (1972). 10.1021/ic50118a039
-
(1972)
Inorg. Chem.
, vol.11
, pp. 3071
-
-
Ganguli, P.S.1
Mcgee Jr., H.A.2
-
4
-
-
77956248526
-
-
JACSAT 0002-7863
-
J. W. Linett, J. Am. Chem. Soc. JACSAT 0002-7863 83, 2645 (1961).
-
(1961)
J. Am. Chem. Soc.
, vol.83
, pp. 2645
-
-
Linett, J.W.1
-
5
-
-
0042588588
-
-
JPCHAX 0022-3654,. 10.1021/j100165a019
-
P. N. Noble, J. Phys. Chem. JPCHAX 0022-3654 95, 4695 (1991). 10.1021/j100165a019
-
(1991)
J. Phys. Chem.
, vol.95
, pp. 4695
-
-
Noble, P.N.1
-
6
-
-
0001544899
-
-
JPCHAX 0022-3654,. 10.1021/j100182a004
-
D. A. Dixon and K. O. Christe, J. Phys. Chem. JPCHAX 0022-3654 96, 1018 (1992). 10.1021/j100182a004
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 1018
-
-
Dixon, D.A.1
Christe, K.O.2
-
7
-
-
0001441352
-
-
JPCAFH 1089-5639,. 10.1021/jp982532w
-
P. Pea-Gallego, E. Martinez-Núez, and S. A. Vázquez, J. Phys. Chem. A JPCAFH 1089-5639 102, 8708 (1998). 10.1021/jp982532w
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 8708
-
-
Pea-Gallego, P.1
Martinez-Núez, E.2
Vázquez, S.A.3
-
8
-
-
0035917978
-
-
THEODJ 0166-1280,. 10.1016/S0166-1280(00)00791-0
-
G. F. Bauerfeldt, G. Arbilla, and E. C. da Silva, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 539, 223 (2001). 10.1016/S0166-1280(00)00791-0
-
(2001)
J. Mol. Struct.: THEOCHEM
, vol.539
, pp. 223
-
-
Bauerfeldt, G.F.1
Arbilla, G.2
Da Silva, E.C.3
-
9
-
-
4944253586
-
-
JPCAFH 1089-5639,. 10.1021/jp047220+
-
G. B. Ellison, J. M. Herbert, A. B. McCoy, J. F. Stanton, and P. G. Szalay, J. Phys. Chem. A JPCAFH 1089-5639 108, 7639 (2004). 10.1021/jp047220+
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 7639
-
-
Ellison, G.B.1
Herbert, J.M.2
McCoy, A.B.3
Stanton, J.F.4
Szalay, P.G.5
-
10
-
-
0037070493
-
-
JMOSB4 0022-2860,. 10.1016/S0022-2860(01)00766-9
-
H. Oberhammer, J. Mol. Struct. JMOSB4 0022-2860 605, 177 (2002). 10.1016/S0022-2860(01)00766-9
-
(2002)
J. Mol. Struct.
, vol.605
, pp. 177
-
-
Oberhammer, H.1
-
11
-
-
33746614760
-
-
MOPHAM 0026-8976,. 10.1080/00268970600822622
-
D. K. Papayannis and A. M. Kosmas, Mol. Phys. MOPHAM 0026-8976 104, 2561 (2006). 10.1080/00268970600822622
-
(2006)
Mol. Phys.
, vol.104
, pp. 2561
-
-
Papayannis, D.K.1
Kosmas, A.M.2
-
12
-
-
0000371935
-
-
JCPSA6 0021-9606,. 10.1063/1.463925
-
T. J. Lee and J. E. Rice, J. Chem. Phys. JCPSA6 0021-9606 97, 4223 (1992). 10.1063/1.463925
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 4223
-
-
Lee, T.J.1
Rice, J.E.2
-
13
-
-
0001383506
-
-
CHPLBC 0009-2614,. 10.1016/0009-2614(94)00988-0
-
T. J. Lee, C. W. Bauschlicher, Jr., C. E. Dateo, and J. E. Rice, Chem. Phys. Lett. CHPLBC 0009-2614 228, 583 (1994). 10.1016/0009-2614(94)00988-0
-
(1994)
Chem. Phys. Lett.
, vol.228
, pp. 583
-
-
Lee, T.J.1
Bauschlicher Jr., C.W.2
Dateo, C.E.3
Rice, J.E.4
-
14
-
-
0001147061
-
-
MOPHAM 0026-8976,. 10.1080/00268979609482546
-
T. J. Lee, J. E. Rice, and C. E. Dateo, Mol. Phys. MOPHAM 0026-8976 89, 1359 (1996). 10.1080/00268979609482546
-
(1996)
Mol. Phys.
, vol.89
, pp. 1359
-
-
Lee, T.J.1
Rice, J.E.2
Dateo, C.E.3
-
15
-
-
0031285837
-
-
T. J. Lee, C. W. Bauschlicher, Jr., and D. Jayatilaka, Theor. Chem. Acc. TCACFW 1432-881X 97, 185 (1997)
-
(1997)
Theor. Chem. Acc. TCACFW 1432-881X
, vol.97
, pp. 185
-
-
Lee, T.J.1
Bauschlicher, C.W.2
Jayatilaka, D.3
-
16
-
-
0006244148
-
-
10.1016/S0009-2614(89)87395-6
-
K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. CHPLBC 0009-2614 157, 479 (1989). 10.1016/S0009-2614(89)87395-6
-
(1989)
Chem. Phys. Lett. CHPLBC 0009-2614
, vol.157
, pp. 479
-
-
Raghavachari, K.1
Trucks, G.W.2
Pople, J.A.3
Head-Gordon, M.4
-
17
-
-
28944448300
-
-
JCPSA6 0021-9606,. 10.1063/1.1674408
-
T. H. Dunning, J. Chem. Phys. JCPSA6 0021-9606 53, 2823 (1970). 10.1063/1.1674408
-
(1970)
J. Chem. Phys.
, vol.53
, pp. 2823
-
-
Dunning, T.H.1
-
18
-
-
36849140788
-
-
JCPSA6 0021-9606,. 10.1063/1.1696113
-
S. Huzinaga, J. Chem. Phys. JCPSA6 0021-9606 42, 1293 (1965). 10.1063/1.1696113
-
(1965)
J. Chem. Phys.
, vol.42
, pp. 1293
-
-
Huzinaga, S.1
-
19
-
-
35348906888
-
-
JCPSA6 0021-9606,. 10.1063/1.1676139
-
T. H. Dunning, J. Chem. Phys. JCPSA6 0021-9606 55, 716 (1971). 10.1063/1.1676139
-
(1971)
J. Chem. Phys.
, vol.55
, pp. 716
-
-
Dunning, T.H.1
-
20
-
-
33746614482
-
-
JCPSA6 0021-9606,. 10.1063/1.456153
-
T. H. Dunning, J. Chem. Phys. JCPSA6 0021-9606 90, 1007 (1989). 10.1063/1.456153
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007
-
-
Dunning, T.H.1
-
22
-
-
0027946619
-
-
NATUAS 0028-0836,. 10.1038/371683a0
-
B. Silvi and A. Savin, Nature (London) NATUAS 0028-0836 371, 683 (1994). 10.1038/371683a0
-
(1994)
Nature (London)
, vol.371
, pp. 683
-
-
Silvi, B.1
Savin, A.2
-
23
-
-
47249130707
-
-
CHPLBC 0009-2614,. 10.1016/j.cplett.2008.06.051
-
S. Berski, K. Mierzwicki, A. Bil, and Z. Latajka, Chem. Phys. Lett. CHPLBC 0009-2614 460, 559 (2008). 10.1016/j.cplett.2008.06.051
-
(2008)
Chem. Phys. Lett.
, vol.460
, pp. 559
-
-
Berski, S.1
Mierzwicki, K.2
Bil, A.3
Latajka, Z.4
-
24
-
-
0000480796
-
-
JCPSA6 0021-9606,. 10.1063/1.479532
-
S. Berski, B. Silvi, Z. Latajka, and J. Leszczynski, J. Chem. Phys. JCPSA6 0021-9606 111, 2542 (1999). 10.1063/1.479532
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 2542
-
-
Berski, S.1
Silvi, B.2
Latajka, Z.3
Leszczynski, J.4
-
25
-
-
0037009306
-
-
JMOSB4 0022-2860,. 10.1016/S0022-2860(02)00231-4
-
B. Silvi, J. Mol. Struct. JMOSB4 0022-2860 614, 3 (2002). 10.1016/S0022-2860(02)00231-4
-
(2002)
J. Mol. Struct.
, vol.614
, pp. 3
-
-
Silvi, B.1
-
26
-
-
23644451929
-
-
THEODJ 0166-1280,. 10.1016/j.theochem.2005.02.034
-
A. Savin, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 727, 127 (2005). 10.1016/j.theochem.2005.02.034
-
(2005)
J. Mol. Struct.: THEOCHEM
, vol.727
, pp. 127
-
-
Savin, A.1
-
27
-
-
27844610226
-
-
JCSBB5 0253-4134,. 10.1007/BF02708351
-
A. Savin, J. Chem. Sci. JCSBB5 0253-4134 117, 473 (2005). 10.1007/BF02708351
-
(2005)
J. Chem. Sci.
, vol.117
, pp. 473
-
-
Savin, A.1
-
29
-
-
4143095330
-
-
JCPSA6 0021-9606,. 10.1063/1.462569
-
R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. JCPSA6 0021-9606 96, 6796 (1992). 10.1063/1.462569
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6796
-
-
Kendall, R.A.1
Dunning Jr., T.H.2
Harrison, R.J.3
-
30
-
-
77956256444
-
-
GAUSSIAN 03, Revision E.01, Gaussian, Inc., Wallingford, CT
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision E.01, Gaussian, Inc., Wallingford, CT, 2004.
-
(2004)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
-
31
-
-
34250817103
-
-
JCPSA6 0021-9606,. 10.1063/1.464304
-
A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 98, 1372 (1993). 10.1063/1.464304
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1372
-
-
Becke, A.D.1
-
32
-
-
0000189651
-
-
JCPSA6 0021-9606,. 10.1063/1.464913
-
A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 98, 5648 (1993). 10.1063/1.464913
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
33
-
-
0345491105
-
-
PRBMDO 0163-1829,. 10.1103/PhysRevB.37.785
-
C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B PRBMDO 0163-1829 37, 785 (1988). 10.1103/PhysRevB.37.785
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
34
-
-
77956248215
-
-
program DGRID, versions 4.2 and 4.3, and program BASIN, versions 4.2 and 4.3
-
M. Kohout, program DGRID, versions 4.2 and 4.3, and program BASIN, versions 4.2 and 4.3, 2008.
-
(2008)
-
-
Kohout, M.1
-
36
-
-
0029878720
-
-
JMGRDV 0263-7855,. 10.1016/0263-7855(96)00018-5
-
W. Humphrey, A. Dalke, and K. Schulten, J. Mol. Graphics JMGRDV 0263-7855 14, 33 (1996). 10.1016/0263-7855(96)00018-5
-
(1996)
J. Mol. Graphics
, vol.14
, pp. 33
-
-
Humphrey, W.1
Dalke, A.2
Schulten, K.3
-
37
-
-
77956245345
-
-
TOPMOD, Paris
-
S. Noury, X. Krokidis, F. Fuster, and B. Silvi, TOPMOD, Paris, 1997.
-
(1997)
-
-
Noury, S.1
Krokidis, X.2
Fuster, F.3
Silvi, B.4
-
38
-
-
0000393496
-
-
COCHDK 0097-8485,. 10.1016/S0097-8485(99)00039-X
-
S. Noury, X. Krokidis, F. Fuster, and B. Silvi, Comput. Chem. (Oxford) COCHDK 0097-8485 23, 597 (1999). 10.1016/S0097-8485(99)00039-X
-
(1999)
Comput. Chem. (Oxford)
, vol.23
, pp. 597
-
-
Noury, S.1
Krokidis, X.2
Fuster, F.3
Silvi, B.4
-
39
-
-
0001238480
-
-
JPCHAX 0022-3654,. 10.1021/j100545a013
-
R. Varma and R. F. Curl, J. Phys. Chem. JPCHAX 0022-3654 80, 402 (1976). 10.1021/j100545a013
-
(1976)
J. Phys. Chem.
, vol.80
, pp. 402
-
-
Varma, R.1
Curl, R.F.2
-
40
-
-
0000809240
-
-
JCPSA6 0021-9606,. 10.1063/1.460619
-
J. F. Dobson, J. Chem. Phys. JCPSA6 0021-9606 94, 4328 (1991). 10.1063/1.460619
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 4328
-
-
Dobson, J.F.1
-
41
-
-
33745374559
-
-
ACIEF5 1433-7851,. 10.1002/anie.199201871
-
A. Savin, O. Jepsen, J. Flad, O. K. Andersen, H. Preuss, and H. G. von Schnering, Angew. Chem., Int. Ed. ACIEF5 1433-7851 31, 187 (1992). 10.1002/anie.199201871
-
(1992)
Angew. Chem., Int. Ed.
, vol.31
, pp. 187
-
-
Savin, A.1
Jepsen, O.2
Flad, J.3
Andersen, O.K.4
Preuss, H.5
Von Schnering, H.G.6
-
43
-
-
28144433627
-
-
JPCAFH 1089-5639,. 10.1021/jp053184i
-
R. F. Nalewajski, A. M. Köster, and S. Escalante, J. Phys. Chem. A JPCAFH 1089-5639 109, 10038 (2005). 10.1021/jp053184i
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 10038
-
-
Nalewajski, R.F.1
Köster, A.M.2
Escalante, S.3
-
44
-
-
33746061661
-
-
JCPSA6 0021-9606,. 10.1063/1.2210473
-
E. Matito, B. Silvi, M. Duran, and M. Sola, J. Chem. Phys. JCPSA6 0021-9606 125, 024301 (2006). 10.1063/1.2210473
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 024301
-
-
Matito, E.1
Silvi, B.2
Duran, M.3
Sola, M.4
-
45
-
-
1342283608
-
-
IJQCB2 0020-7608,. 10.1002/qua.10768
-
M. Kohout, Int. J. Quantum Chem. IJQCB2 0020-7608 97, 651 (2004). 10.1002/qua.10768
-
(2004)
Int. J. Quantum Chem.
, vol.97
, pp. 651
-
-
Kohout, M.1
-
46
-
-
0001073604
-
-
JCCHDD 0192-8651,. 10.1002/(SICI)1096-987X(19991115)20:14<1517::AID- JCC4>3.0.CO;2-#
-
R. Llusar, A. Beltrán, J. Andŕs, S. Noury, and B. Silvi, J. Comput. Chem. JCCHDD 0192-8651 20, 1517 (1999). 10.1002/(SICI)1096- 987X(19991115)20:14<1517::AID-JCC4>3.0.CO;2-#
-
(1999)
J. Comput. Chem.
, vol.20
, pp. 1517
-
-
Llusar, R.1
Beltrán, A.2
Andŕs, J.3
Noury, S.4
Silvi, B.5
-
47
-
-
27344442748
-
-
CEUJED 0947-6539,. 10.1002/chem.200500265
-
S. Shaik, D. Danovitch, B. Silvi, D. L. Lauvergnat, and P. C. Hiberty, Chem.-Eur. J. CEUJED 0947-6539 11, 6358 (2005). 10.1002/chem.200500265
-
(2005)
Chem.-Eur. J.
, vol.11
, pp. 6358
-
-
Shaik, S.1
Danovitch, D.2
Silvi, B.3
Lauvergnat, D.L.4
Hiberty, P.C.5
-
48
-
-
0031232910
-
-
JPCAFH 1089-5639,. 10.1021/jp9711508
-
X. Krokidis, S. Noury, and B. Silvi, J. Phys. Chem. A JPCAFH 1089-5639 101, 7277 (1997). 10.1021/jp9711508
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 7277
-
-
Krokidis, X.1
Noury, S.2
Silvi, B.3
-
49
-
-
27844538373
-
-
ICHAA3 0020-1693,. 10.1016/j.ica.2004.12.018
-
T. M. Klapötke, R. D. Harcourt, and J. Li, Inorg. Chim. Acta ICHAA3 0020-1693 358, 4131 (2005). 10.1016/j.ica.2004.12.018
-
(2005)
Inorg. Chim. Acta
, vol.358
, pp. 4131
-
-
Klapötke, T.M.1
Harcourt, R.D.2
Li, J.3
-
50
-
-
23044478970
-
-
CMPHC2 0301-0104,. 10.1016/j.chemphys.2005.04.002
-
D. B. Chesnut and A. L. Crumbliss, Chem. Phys. CMPHC2 0301-0104 315, 53 (2005). 10.1016/j.chemphys.2005.04.002
-
(2005)
Chem. Phys.
, vol.315
, pp. 53
-
-
Chesnut, D.B.1
Crumbliss, A.L.2
-
51
-
-
0030166214
-
-
CJCHAG 0008-4042,. 10.1139/v96-122
-
A. Savin, B. Silvi, and F. Colonna, Can. J. Chem. CJCHAG 0008-4042 74, 1088 (1996). 10.1139/v96-122
-
(1996)
Can. J. Chem.
, vol.74
, pp. 1088
-
-
Savin, A.1
Silvi, B.2
Colonna, F.3
-
52
-
-
0032170030
-
-
JMOSB4 0022-2860,. 10.1016/S0022-2860(98)00413-X
-
S. Noury, F. Colonna, A. Savin, and B. Silvi, J. Mol. Struct. JMOSB4 0022-2860 450, 59 (1998). 10.1016/S0022-2860(98)00413-X
-
(1998)
J. Mol. Struct.
, vol.450
, pp. 59
-
-
Noury, S.1
Colonna, F.2
Savin, A.3
Silvi, B.4
-
53
-
-
27744481399
-
-
CHREAY 0009-2665,. 10.1021/cr030085x
-
J. Poater, M. Duran, M. Sola, and B. Silvi, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 105, 3911 (2005). 10.1021/cr030085x
-
(2005)
Chem. Rev. (Washington, D.C.)
, vol.105
, pp. 3911
-
-
Poater, J.1
Duran, M.2
Sola, M.3
Silvi, B.4
-
54
-
-
0027988709
-
-
NATUAS 0028-0836,. 10.1038/371651a0
-
D. L. Cooper, Nature (London) NATUAS 0028-0836 371, 651 (1994). 10.1038/371651a0
-
(1994)
Nature (London)
, vol.371
, pp. 651
-
-
Cooper, D.L.1
-
55
-
-
0036887904
-
-
CPHCBZ 0010-4655,. 10.1016/S0010-4655(02)00598-2
-
P. Piecuch, S. A. Kucharski, K. Kowalski, and M. Musial, Comput. Phys. Commun. CPHCBZ 0010-4655 149, 71 (2002). 10.1016/S0010-4655(02)00598-2
-
(2002)
Comput. Phys. Commun.
, vol.149
, pp. 71
-
-
Piecuch, P.1
Kucharski, S.A.2
Kowalski, K.3
Musial, M.4
|