-
2
-
-
38449123519
-
-
Hoegh-Guldberg, O.; Mumby, P. J.; Hooten, A. J.; Steneck, R. S.; Greenfield, P.; Gomez, E.; Harvell, C. D.; Sale, P. F.; Edwards, A. J.; Caldeira, K.; Knowlton, N.; Eakin, C. M.; Iglesias-Prieto, R.; Muthiga, N.; Bradbury, R. H.; Dubi, A.; Hatziolos, M. E. Science 2007, 318, 1737-1742
-
(2007)
Science
, vol.318
, pp. 1737-1742
-
-
Hoegh-Guldberg, O.1
Mumby, P.J.2
Hooten, A.J.3
Steneck, R.S.4
Greenfield, P.5
Gomez, E.6
Harvell, C.D.7
Sale, P.F.8
Edwards, A.J.9
Caldeira, K.10
Knowlton, N.11
Eakin, C.M.12
Iglesias-Prieto, R.13
Muthiga, N.14
Bradbury, R.H.15
Dubi, A.16
Hatziolos, M.E.17
-
12
-
-
0040150943
-
-
Welch, M. J.; Lifton, J. F.; Seck, J. A. J. Phys. Chem. 1969, 73, 3351-3356
-
(1969)
J. Phys. Chem.
, vol.73
, pp. 3351-3356
-
-
Welch, M.J.1
Lifton, J.F.2
Seck, J.A.3
-
18
-
-
77249101311
-
-
Wang, X.; Conway, W.; Burns, R.; McCann, N.; Maeder, M. J. Phys. Chem. A 2010, 114, 1734-1740
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 1734-1740
-
-
Wang, X.1
Conway, W.2
Burns, R.3
McCann, N.4
Maeder, M.5
-
19
-
-
72949094208
-
-
Adamczyk, K.; Prémont-Schwarz, M.; Pines, D.; Pines, E.; Nibbering, E. T. J. Science 2009, 326, 1690-1694
-
(2009)
Science
, vol.326
, pp. 1690-1694
-
-
Adamczyk, K.1
Prémont-Schwarz, M.2
Pines, D.3
Pines, E.4
Nibbering, E.T.J.5
-
20
-
-
0042971548
-
-
Eigen, M.; Kustin, K.; Maass, G. Z. Phys. Chem. 1961, 30, 130
-
(1961)
Z. Phys. Chem.
, vol.30
, pp. 130
-
-
Eigen, M.1
Kustin, K.2
Maass, G.3
-
21
-
-
0032570660
-
-
Hage, W.; Liedl, K. R.; Hallbrucker, A.; Mayer, E. Science 1998, 279, 1332-1335
-
(1998)
Science
, vol.279
, pp. 1332-1335
-
-
Hage, W.1
Liedl, K.R.2
Hallbrucker, A.3
Mayer, E.4
-
22
-
-
0001262315
-
-
Loerting, T.; Tautermann, C.; Koemer, R. T.; Kohl, I.; Hallbrucker, A.; Mayer, E.; Liedl, K. R. Angew. Chem., Int. Ed. 2000, 39, 891-894
-
(2000)
Angew. Chem., Int. Ed.
, vol.39
, pp. 891-894
-
-
Loerting, T.1
Tautermann, C.2
Koemer, R.T.3
Kohl, I.4
Hallbrucker, A.5
Mayer, E.6
Liedl, K.R.7
-
23
-
-
0031549625
-
-
Nguyen, M. T.; Raspoet, G.; Vanquickenborne, L.; Van Duijen, P. T. J. Phys. Chem. A 1997, 101, 7379-7388
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 7379-7388
-
-
Nguyen, M.T.1
Raspoet, G.2
Vanquickenborne, L.3
Van Duijen, P.T.4
-
24
-
-
25144477272
-
-
Jönsson, B.; Karlström, G.; Wennerström, H.; Forsén, S.; Roos, B.; Almlöf, J. J. Am. Chem. Soc. 1977, 99, 4628-4632
-
(1977)
J. Am. Chem. Soc.
, vol.99
, pp. 4628-4632
-
-
Jönsson, B.1
Karlström, G.2
Wennerström, H.3
Forsén, S.4
Roos, B.5
Almlöf, J.6
-
26
-
-
84988075086
-
-
Buckingham, A. D.; Handy, N. C.; Rice, J. E.; Somasundram, K.; Dijkgraaf, C. J. Comput. Chem. 1986, 7, 283-293
-
(1986)
J. Comput. Chem.
, vol.7
, pp. 283-293
-
-
Buckingham, A.D.1
Handy, N.C.2
Rice, J.E.3
Somasundram, K.4
Dijkgraaf, C.5
-
28
-
-
0013447128
-
-
Nguyen, M. T.; Hegarty, A. F.; Ha, T.-K. J. Mol. Struct. (THEOCHEM) 1987, 150, 319-325
-
(1987)
J. Mol. Struct. (THEOCHEM)
, vol.150
, pp. 319-325
-
-
Nguyen, M.T.1
Hegarty, A.F.2
Ha, T.-K.3
-
30
-
-
84987143419
-
-
Tachibana, A.; Fueno, H.; Tanaka, E.; Murashima, M.; Koizumi, M.; Yamabe, T. Int. J. Quantum Chem. 1991, 39, 561-583
-
(1991)
Int. J. Quantum Chem.
, vol.39
, pp. 561-583
-
-
Tachibana, A.1
Fueno, H.2
Tanaka, E.3
Murashima, M.4
Koizumi, M.5
Yamabe, T.6
-
33
-
-
1842326839
-
-
Liedl, K. R.; Sekusak, S.; Mayer, E. J. Am. Chem. Soc. 1997, 119, 3782-3784
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 3782-3784
-
-
Liedl, K.R.1
Sekusak, S.2
Mayer, E.3
-
34
-
-
0037016580
-
-
Tautermann, C.; Voegele, A. F.; Loerting, T.; Kohl, I.; Hallbrucker, A.; Mayer, E.; Liedl, K. R. Chem.-Eur. J. 2002, 8, 66-73
-
(2002)
Chem.-Eur. J.
, vol.8
, pp. 66-73
-
-
Tautermann, C.1
Voegele, A.F.2
Loerting, T.3
Kohl, I.4
Hallbrucker, A.5
Mayer, E.6
Liedl, K.R.7
-
37
-
-
34249898351
-
-
Kumar, P. P.; Kalinichev, A. G.; Kirkpatrick, R. J. J. Chem. Phys. 2007, 126, 204315
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 204315
-
-
Kumar, P.P.1
Kalinichev, A.G.2
Kirkpatrick, R.J.3
-
38
-
-
55149090531
-
-
Nguyen, M. T.; Matus, M. H.; Jackson, V. E.; Ngan, V. T.; Rustad, J. R.; Dixon, D. A. J. Phys. Chem. A 2008, 112, 10386-10398
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 10386-10398
-
-
Nguyen, M.T.1
Matus, M.H.2
Jackson, V.E.3
Ngan, V.T.4
Rustad, J.R.5
Dixon, D.A.6
-
40
-
-
85067705467
-
-
CPMD v3.11. Copyright IBM Corp 1990-2007, Copyright MPI fr Festkörperforschung Stuttgart, 1997-2001
-
CPMD v3.11. Copyright IBM Corp 1990-2007, Copyright MPI fr Festkörperforschung Stuttgart, 1997-2001.
-
-
-
-
42
-
-
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
-
43
-
-
4944230287
-
-
Schwegler, E.; Grossman, J. C.; Gygi, F.; Galli, G. J. Chem. Phys. 2004, 121, 5400-5409
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 5400-5409
-
-
Schwegler, E.1
Grossman, J.C.2
Gygi, F.3
Galli, G.4
-
45
-
-
4243943295
-
-
Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
46
-
-
85028484606
-
-
Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396
-
(1997)
Phys. Rev. Lett.
, vol.78
, pp. 1396
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
48
-
-
0041810451
-
-
Iannuzzi, M.; Laio, A.; Parrinello, M. Phys. Rev. Lett. 2003, 90, 238302
-
(2003)
Phys. Rev. Lett.
, vol.90
, pp. 238302
-
-
Iannuzzi, M.1
Laio, A.2
Parrinello, M.3
-
49
-
-
17444412296
-
-
Laio, A.; Rodriguez-Forta, A.; Gervasio, F. L.; Ceccarelli, M.; Parrinello, M. J. Phys. Chem. B 2005, 109, 6714-6721
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 6714-6721
-
-
Laio, A.1
Rodriguez-Forta, A.2
Gervasio, F.L.3
Ceccarelli, M.4
Parrinello, M.5
-
50
-
-
85067717594
-
-
For selected examples, see
-
For selected examples, see
-
-
-
-
51
-
-
3543055345
-
-
Ensing, B.; Laio, A.; Gervasio, F. L.; Parrinello, M.; Klein, M. J. Am. Chem. Soc. 2004, 126, 9492-9493
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 9492-9493
-
-
Ensing, B.1
Laio, A.2
Gervasio, F.L.3
Parrinello, M.4
Klein, M.5
-
52
-
-
8144220821
-
-
Stirling, A.; Iannuzzi, M.; Laio, A.; Parrinello, M. ChemPhysChem 2004, 5, 1558-1568
-
(2004)
ChemPhysChem
, vol.5
, pp. 1558-1568
-
-
Stirling, A.1
Iannuzzi, M.2
Laio, A.3
Parrinello, M.4
-
53
-
-
2442640225
-
-
Boero, M.; Ikeshoji, T.; Liew, C. C.; Terakura, K.; Parrinello, M. J. Am. Chem. Soc. 2004, 126, 6280-6286
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 6280-6286
-
-
Boero, M.1
Ikeshoji, T.2
Liew, C.C.3
Terakura, K.4
Parrinello, M.5
-
55
-
-
18844406250
-
-
Stirling, A.; Iannuzzi, M.; Parrinello, M.; Molnar, F.; Bernhart, V.; Luinstra, G. Organometallics 2005, 24, 2533-2537
-
(2005)
Organometallics
, vol.24
, pp. 2533-2537
-
-
Stirling, A.1
Iannuzzi, M.2
Parrinello, M.3
Molnar, F.4
Bernhart, V.5
Luinstra, G.6
-
56
-
-
33750314004
-
-
Nair, N. N.; Schreiner, E.; Marx, D. J. Am. Chem. Soc. 2006, 128, 13815-13826
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 13815-13826
-
-
Nair, N.N.1
Schreiner, E.2
Marx, D.3
-
57
-
-
33746191904
-
-
Blumberger, J.; Ensing, B.; Klein, M. Angew. Chem., Int. Ed. 2006, 45, 2893-2897
-
(2006)
Angew. Chem., Int. Ed.
, vol.45
, pp. 2893-2897
-
-
Blumberger, J.1
Ensing, B.2
Klein, M.3
-
58
-
-
33748578676
-
-
Gervasio, F. L.; Boero, M.; Parrinello, M. Angew. Chem., Int. Ed. 2006, 45, 5606-5609
-
(2006)
Angew. Chem., Int. Ed.
, vol.45
, pp. 5606-5609
-
-
Gervasio, F.L.1
Boero, M.2
Parrinello, M.3
-
59
-
-
36048971666
-
-
Stanton, C. L.; Kuo, I-F. W.; Mundy, C. J.; Laino, T.; Houk, K. N. J. Phys. Chem. B 2007, 111, 12573
-
(2007)
J. Phys. Chem. B
, vol.111
, pp. 12573
-
-
Stanton, C.L.1
Kuo, I.-F.W.2
Mundy, C.J.3
Laino, T.4
Houk, K.N.5
-
63
-
-
33748355386
-
-
Park, J. M.; Laio, A.; Iannuzzi, M.; Parrinello, M. J. Am. Chem. Soc. 2006, 128, 11318-11319
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 11318-11319
-
-
Park, J.M.1
Laio, A.2
Iannuzzi, M.3
Parrinello, M.4
-
65
-
-
51849161834
-
-
Rodríguez-Fortea, A.; Vila-Nadal, L.; Poblet, J. M. Inorg. Chem. 2008, 47, 7745-7750
-
(2008)
Inorg. Chem.
, vol.47
, pp. 7745-7750
-
-
Rodríguez-Fortea, A.1
Vila-Nadal, L.2
Poblet, J.M.3
-
66
-
-
69049113939
-
-
Alfonso-Prieto, M.; Biarnés, X.; Vidossich, P.; Rovira, C. J. Am. Chem. Soc. 2009, 131, 11751-11761
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 11751-11761
-
-
Alfonso-Prieto, M.1
Biarnés, X.2
Vidossich, P.3
Rovira, C.4
-
67
-
-
77955195166
-
-
Comas-Vives, A.; Stirling, A.; Ujaque, G.; Lledos, A. Chem.-Eur. J. 2010, 16, 8738-8747
-
(2010)
Chem.-Eur. J.
, vol.16
, pp. 8738-8747
-
-
Comas-Vives, A.1
Stirling, A.2
Ujaque, G.3
Lledos, A.4
-
68
-
-
85067711773
-
-
After having crossed the barrier, the simulation have been conducted only for a few picoseconds.
-
After having crossed the barrier, the simulation have been conducted only for a few picoseconds.
-
-
-
-
69
-
-
85067705514
-
-
j is 0 and gradually vanishes as this sum exceeds 0.6.
-
2 oxygens. We accept the proton wire if the products are larger than 0.8. In this way, we can locate the presence of H-bond wire of length two, three, and four in terms of H-bond.
-
-
-
-
70
-
-
17144380812
-
-
Donadio, D.; Raiteri, P.; Parrinello, M. J. Phys. Chem B 2005, 109, 5421-5424
-
(2005)
J. Phys. Chem B
, vol.109
, pp. 5421-5424
-
-
Donadio, D.1
Raiteri, P.2
Parrinello, M.3
-
71
-
-
85067725566
-
-
2 can have a large value without a H-bond chain, as follows from its definition.
-
2 can have a large value without a H-bond chain, as follows from its definition.
-
-
-
-
73
-
-
0031576302
-
-
The dipole moment of a molecule in solution can be estimated from the Wannier centers and the atomic positions
-
The dipole moment of a molecule in solution can be estimated from the Wannier centers and the atomic positions: 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
-
74
-
-
0035896410
-
-
Geissler, P. L.; Dellago, C.; Chandler, D.; Hutter, J.; Parrinello, M. Science 2001, 291, 2121-2124
-
(2001)
Science
, vol.291
, pp. 2121-2124
-
-
Geissler, P.L.1
Dellago, C.2
Chandler, D.3
Hutter, J.4
Parrinello, M.5
-
75
-
-
74949125336
-
-
Garand, E.; Wende, T.; Goebbert, D. J.; Bergmann, R.; Meijer, G.; Neumark, D. M.; Asmis, K. R. J. Am. Chem. Soc. 2010, 132, 849-856
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 849-856
-
-
Garand, E.1
Wende, T.2
Goebbert, D.J.3
Bergmann, R.4
Meijer, G.5
Neumark, D.M.6
Asmis, K.R.7
-
76
-
-
85067721538
-
-
3 formation by restraining the actual CNs at low values. See the Supporting Information for details.
-
3 formation by restraining the actual CNs at low values. See the Supporting Information for details.
-
-
-
-
77
-
-
85067717546
-
-
1 at 25.0 °C in ref 14.
-
1 at 25.0 °C in ref 14.
-
-
-
-
78
-
-
33748969865
-
-
Marx, D. ChemPhysChem 2006, 7, 1848-1870
-
(2006)
ChemPhysChem
, vol.7
, pp. 1848-1870
-
-
Marx, D.1
|