-
7
-
-
0042026996
-
-
Sakellariou, D.; Brown, S. P.; Lesage, A.; Hediger, S.; Bardet, M.; Meriles, C. A.; Pines, A.; Emsley, L. J. Am. Chem. Soc. 2003, 125, 4376-4380.
-
(2003)
J. Am. Chem. Soc
, vol.125
, pp. 4376-4380
-
-
Sakellariou, D.1
Brown, S.P.2
Lesage, A.3
Hediger, S.4
Bardet, M.5
Meriles, C.A.6
Pines, A.7
Emsley, L.8
-
8
-
-
0141732254
-
-
Duma, L.; Hediger, S.; Brutscher, B.; Bockmann, A.; Emsley, L. J. Am. Chem. Soc. 2003, 125, 11816-11817.
-
(2003)
J. Am. Chem. Soc
, vol.125
, pp. 11816-11817
-
-
Duma, L.1
Hediger, S.2
Brutscher, B.3
Bockmann, A.4
Emsley, L.5
-
10
-
-
33746238125
-
-
Chevelkov, V.; Rehbein, K.; Diehl, A.; Reif, B. Angew. Chem. Int. Ed. 2006, 45, 3878-3881.
-
(2006)
Angew. Chem. Int. Ed
, vol.45
, pp. 3878-3881
-
-
Chevelkov, V.1
Rehbein, K.2
Diehl, A.3
Reif, B.4
-
11
-
-
0003096451
-
-
Bühl, M.; Kaupp, M.; Malkina, O. L.; Malkin, V. J. Comput. Chem. 1999, 20, 91-105.
-
(1999)
J. Comput. Chem
, vol.20
, pp. 91-105
-
-
Bühl, M.1
Kaupp, M.2
Malkina, O.L.3
Malkin, V.4
-
13
-
-
3042640517
-
-
Kaupp, M, Bühl, M, Malkin, M, Vladimir, G, Eds, Wiley-VCH: Weinheim
-
Kaupp, M., Bühl, M., Malkin, M., Vladimir, G., Eds. Calculations of NMR and EPR Parameters; Wiley-VCH: Weinheim, 2004.
-
(2004)
Calculations of NMR and EPR Parameters
-
-
-
14
-
-
0038634810
-
-
Goward, G.; Sebastiani, D.; Schnell, I.; Spiess, H. W. J. Am. Chem. Soc. 2003, 125, 5792-5800.
-
(2003)
J. Am. Chem. Soc
, vol.125
, pp. 5792-5800
-
-
Goward, G.1
Sebastiani, D.2
Schnell, I.3
Spiess, H.W.4
-
15
-
-
22944463845
-
-
Yates, J. R.; Pham, T. N.; Pickard, C. J.; Mauri, F.; Amado, A. M.; Gil, A. M.; Brown, S. P. J. Am. Chem. Soc. 2005, 127, 10216-10220.
-
(2005)
J. Am. Chem. Soc
, vol.127
, pp. 10216-10220
-
-
Yates, J.R.1
Pham, T.N.2
Pickard, C.J.3
Mauri, F.4
Amado, A.M.5
Gil, A.M.6
Brown, S.P.7
-
16
-
-
23844525163
-
-
Gervais, C.; Dupree, R.; Pike, K. J.; Bonhomme, C.; Profeta, M.; Pickard, C. J.; Mauri, F. J. Phys. Chem. A 2005, 109, 6960-6969.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 6960-6969
-
-
Gervais, C.1
Dupree, R.2
Pike, K.J.3
Bonhomme, C.4
Profeta, M.5
Pickard, C.J.6
Mauri, F.7
-
18
-
-
15044346716
-
-
Schulz-Dobrick, M.; Metzroth, T.; Spiess, H. W.; Gauss, J.; Schnell, I. ChemPhysChem 2005, 6, 315-327.
-
(2005)
ChemPhysChem
, vol.6
, pp. 315-327
-
-
Schulz-Dobrick, M.1
Metzroth, T.2
Spiess, H.W.3
Gauss, J.4
Schnell, I.5
-
19
-
-
26544447599
-
-
Laasonen, K.; Sprik, M.; Parrineilo, M.; Car, R. J. Chem. Phys. 1993, 99, 9080-9089.
-
(1993)
J. Chem. Phys
, vol.99
, pp. 9080-9089
-
-
Laasonen, K.1
Sprik, M.2
Parrineilo, M.3
Car, R.4
-
21
-
-
0031576302
-
-
Silvestrelli, P. L.; Bernasconi, M.; Parrinello, M. Chem. Phys. Lett. 1997, 277, 478-482.
-
(1997)
Chem. Phys. Lett
, vol.277
, pp. 478-482
-
-
Silvestrelli, P.L.1
Bernasconi, M.2
Parrinello, M.3
-
22
-
-
28844476847
-
-
Sharma, M.; Resta, R.; Car, R. Phys. Rev. Lett. 2005, 95, 187401.
-
(2005)
Phys. Rev. Lett
, vol.95
, pp. 187401
-
-
Sharma, M.1
Resta, R.2
Car, R.3
-
25
-
-
0034639448
-
-
Pfrommer, B.; Mauri, F.; Louie, S. J. Am. Chem. Soc. 2000, 122, 123-129.
-
(2000)
J. Am. Chem. Soc
, vol.122
, pp. 123-129
-
-
Pfrommer, B.1
Mauri, F.2
Louie, S.3
-
29
-
-
1842332153
-
-
Sijbesma, R. P.; Beijer, F. H.; Brunsveld, L.; Folmer, B. J. B.; Hirschberg, J. H. K. K.; Lange, R. F. M.; Lowe, J. K. L.; Meijer, E. W. Science 1997, 278, 1601-1604.
-
(1997)
Science
, vol.278
, pp. 1601-1604
-
-
Sijbesma, R.P.1
Beijer, F.H.2
Brunsveld, L.3
Folmer, B.J.B.4
Hirschberg, J.H.K.K.5
Lange, R.F.M.6
Lowe, J.K.L.7
Meijer, E.W.8
-
30
-
-
2342503991
-
-
Szalay, P.; Thogersen, L.; Olsen, J.; Kallay, M.; Gauss, J. J. Phys. Chem. A 2004, 108, 3030-3034.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 3030-3034
-
-
Szalay, P.1
Thogersen, L.2
Olsen, J.3
Kallay, M.4
Gauss, J.5
-
31
-
-
2342483850
-
-
Flowers, B.; Szalay, P.; Stanton, J.; Kallay, M.; Gauss, J.; Csaszar, A. J. Phys. Chem. A 2004, 108, 3195-3199.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 3195-3199
-
-
Flowers, B.1
Szalay, P.2
Stanton, J.3
Kallay, M.4
Gauss, J.5
Csaszar, A.6
-
35
-
-
7544223682
-
-
Pritsche, L.; Koller, J.; Reinert, T. Im. J. Quantum Chem. 2004, 100, 681-694.
-
(2004)
Im. J. Quantum Chem
, vol.100
, pp. 681-694
-
-
Pritsche, L.1
Koller, J.2
Reinert, T.3
-
36
-
-
0043138551
-
-
Jones, G. A.; Paddon-Row, M. N.; Sherburn, M. S.; Turner, C. I. Org. Lett. 2002, 4, 3789-3792.
-
(2002)
Org. Lett
, vol.4
, pp. 3789-3792
-
-
Jones, G.A.1
Paddon-Row, M.N.2
Sherburn, M.S.3
Turner, C.I.4
-
37
-
-
0037159069
-
-
Cai, Z. L.; Sendt, K.; Reimers, J. R. J. Chem. Phys. 2002, 117, 5543-5549.
-
(2002)
J. Chem. Phys
, vol.117
, pp. 5543-5549
-
-
Cai, Z.L.1
Sendt, K.2
Reimers, J.R.3
-
39
-
-
84962385709
-
-
Klein, R. A.; Mennuci, B.; Tomasi, J. J. Phys. Chem. A 2004, 108, 5851-5863.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 5851-5863
-
-
Klein, R.A.1
Mennuci, B.2
Tomasi, J.3
-
41
-
-
0034819067
-
-
Ochsenfeld, C.; Brown, S. P.; Schnell, I.; Gauss, J.; Spiess, H. W. J. Am. Chem. Soc. 2001, 123, 2597-2606.
-
(2001)
J. Am. Chem. Soc
, vol.123
, pp. 2597-2606
-
-
Ochsenfeld, C.1
Brown, S.P.2
Schnell, I.3
Gauss, J.4
Spiess, H.W.5
-
42
-
-
0000664425
-
-
Hu, J. Z.; Facelli, J. C.; Alderman, D. W.; Pugmire, R. J.; Grant, D. M. J. Am. Chem. Soc. 1998, 120, 9863-9869.
-
(1998)
J. Am. Chem. Soc
, vol.120
, pp. 9863-9869
-
-
Hu, J.Z.1
Facelli, J.C.2
Alderman, D.W.3
Pugmire, R.J.4
Grant, D.M.5
-
44
-
-
84962385709
-
-
Klein, R. A.; Mennuci, B.; Tomasi, J. J. Phys. Chem. A 2004, 108, 5851-5863.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 5851-5863
-
-
Klein, R.A.1
Mennuci, B.2
Tomasi, J.3
-
45
-
-
21644463235
-
-
Di Fiori, N.; Orendt, A.; Caputo, M. C.; Ferraro, M. B.; Facelli, J. C. Magn. Reson. Chem. 2004, 42, S41-S47.
-
(2004)
Magn. Reson. Chem
, vol.42
-
-
Di Fiori, N.1
Orendt, A.2
Caputo, M.C.3
Ferraro, M.B.4
Facelli, J.C.5
-
46
-
-
84906413667
-
-
Hutter, J. et al. Computer code CPMD, version 3.12; 1990-2005. Copyright IBM Corp, and MPI-FKF Stuttgart
-
Hutter, J. et al. Computer code CPMD, version 3.12; 1990-2005. Copyright IBM Corp, and MPI-FKF Stuttgart, http://www.cpmd.org.
-
-
-
-
47
-
-
0000160164
-
-
Goedecker, S.; Teter, M.; Hutter, J. Phys. Rev. B 1996, 54, 1703.
-
(1996)
Phys. Rev. B
, vol.54
, pp. 1703
-
-
Goedecker, S.1
Teter, M.2
Hutter, J.3
-
48
-
-
0000083717
-
-
Hartwigsen, C.; Goedecker, S.; Hutter, J. Phys. Rev. B 1998, 58, 3641.
-
(1998)
Phys. Rev. B
, vol.58
, pp. 3641
-
-
Hartwigsen, C.1
Goedecker, S.2
Hutter, J.3
-
50
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
52
-
-
17144369144
-
-
Yates, J. R.; Dobbins, S. E.; Pickard, C. J.; Mauri, F.; Ghi, P. Y.; Harris, R. K. Phys. Chem. Chem. Phys. 2005, 7, 1402-1407.
-
(2005)
Phys. Chem. Chem. Phys
, vol.7
, pp. 1402-1407
-
-
Yates, J.R.1
Dobbins, S.E.2
Pickard, C.J.3
Mauri, F.4
Ghi, P.Y.5
Harris, R.K.6
-
54
-
-
0038753870
-
-
Sebastiani, D.; Goward, G.; Schnell, L; Spiess, H. W. J. Mol. Struct. (THEOCHEM) 2003, 625, 283-288.
-
(2003)
J. Mol. Struct. (THEOCHEM)
, vol.625
, pp. 283-288
-
-
Sebastiani, D.1
Goward, G.2
Schnell, L.3
Spiess, H.W.4
-
56
-
-
4143129098
-
-
Johnson, E.; Wolkow, R.; DiLabio, G. Chem. Phys. Lett. 2004, 394, 334-338.
-
(2004)
Chem. Phys. Lett
, vol.394
, pp. 334-338
-
-
Johnson, E.1
Wolkow, R.2
DiLabio, G.3
-
57
-
-
84889443208
-
-
von Lilienfeld-Toal, A.; Tavernelli, I.; Rothlisberger, U.; Sebastiani, D. Phys. Rev. Lett. 2004, 93, 153004.
-
(2004)
Phys. Rev. Lett
, vol.93
, pp. 153004
-
-
von Lilienfeld-Toal, A.1
Tavernelli, I.2
Rothlisberger, U.3
Sebastiani, D.4
-
58
-
-
0003516749
-
-
3rd ed, Oxford University Press: New York
-
Atkins, P. W. Physical Chemistry, 3rd ed.; Oxford University Press: New York, 1986.
-
(1986)
Physical Chemistry
-
-
Atkins, P.W.1
-
59
-
-
18144397474
-
-
Rossano, S.; Mauri, F.; Pickard, C. J.; Farnan, I. J. Phys. Chem. B 2005, 109, 7245-7250.
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 7245-7250
-
-
Rossano, S.1
Mauri, F.2
Pickard, C.J.3
Farnan, I.4
-
60
-
-
0142244908
-
-
Rapp, A.; Schnell, I.; Sebastiani, D.; Brown, S. P.; Percee, V.; Spiess, H. W. J. Am. Chem. Soc. 2003, 125, 13284-13297.
-
(2003)
J. Am. Chem. Soc
, vol.125
, pp. 13284-13297
-
-
Rapp, A.1
Schnell, I.2
Sebastiani, D.3
Brown, S.P.4
Percee, V.5
Spiess, H.W.6
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