-
1
-
-
19944430597
-
-
Garrett, B. C.; Dixon, D. A.; Camaioni, D. M.; Chipman, D. M.; Johnson, M. A.; Jonah, C. D. Chem. Rev. 2005, 105, 355.
-
(2005)
Chem. Rev.
, vol.105
, pp. 355
-
-
Garrett, B.C.1
Dixon, D.A.2
Camaioni, D.M.3
Chipman, D.M.4
Johnson, M.A.5
Jonah, C.D.6
-
4
-
-
0042087976
-
-
Ng, C. Y.; Trevor, D. J.; Tiedemann, P. W.; Ceyer, S. T.; Kronebusch, P. L.; Mahan, B. H. J. Chem. Phys. 1977, 67, 4235.
-
(1977)
J. Chem. Phys.
, vol.67
, pp. 4235
-
-
Ng, C.Y.1
Trevor, D.J.2
Tiedemann, P.W.3
Ceyer, S.T.4
Kronebusch, P.L.5
Mahan, B.H.6
-
5
-
-
22544435961
-
-
Lancaster, G. M.; Honda, F.; Fukuda, Y.; Rabalais, J. W. J. Am. Chem. Soc. 1979, 101, 1951.
-
(1979)
J. Am. Chem. Soc.
, vol.101
, pp. 1951
-
-
Lancaster, G.M.1
Honda, F.2
Fukuda, Y.3
Rabalais, J.W.4
-
6
-
-
36549098949
-
-
Nagashima, U.; Shinohara, H.; Nishi, N.; Tanaka, H. J. Chem. Phys. 1986, 84, 209.
-
(1986)
J. Chem. Phys.
, vol.84
, pp. 209
-
-
Nagashima, U.1
Shinohara, H.2
Nishi, N.3
Tanaka, H.4
-
7
-
-
36549098320
-
-
Shinohara,H.;Nishi,N.;Washida,N. J. Chem. Phys. 1986, 84, 5561.
-
(1986)
J. Chem. Phys.
, vol.84
, pp. 5561
-
-
Shinohara, H.1
Nishi, N.2
Washida, N.3
-
8
-
-
84986593003
-
Molecular orbital structures for small organic molecules and cations
-
Cohen, S. G., Streitwieser, A., Taft, R. W., Eds.; Wiley: Hoboken, NJ
-
Lathan, W. A.; Curtiss, L. A.; Hehre, W. J.; Lisle, J. B.; Pople, J. A. Molecular Orbital Structures for Small Organic Molecules and Cations. In Progress in Physical Organic Chemistry, Cohen, S. G., Streitwieser, A., Taft, R. W., Eds.; Wiley: Hoboken, NJ, 2007; p 175.
-
(2007)
Progress in Physical Organic Chemistry
, pp. 175
-
-
Lathan, W.A.1
Curtiss, L.A.2
Hehre, W.J.3
Lisle, J.B.4
Pople, J.A.5
-
12
-
-
84986593003
-
Molecular orbital structures for small organic molecules and cations
-
Cohen, S. G., Streitwieser, A., Taft, R. W., Eds.; Wiley: Hoboken, NJ
-
Lathan, W. A.; Curtiss, L. A.; Hehre, W. J.; Lisle, J. B.; Pople, J. A. Molecular Orbital Structures for Small Organic Molecules and Cations. In Progress in Physical Organic Chemistry, Cohen, S. G., Streitwieser, A., Taft, R. W., Eds.; Wiley: Hoboken, NJ, 1974; Vol. 11; p 175.
-
(1974)
Progress in Physical Organic Chemistry
, vol.11
, pp. 175
-
-
Lathan, W.A.1
Curtiss, L.A.2
Hehre, W.J.3
Lisle, J.B.4
Pople, J.A.5
-
14
-
-
70149098488
-
-
Adriaanse, C.; Sulpizi, M.; VandeVondele, J.; Sprik, M. J. Am. Chem. Soc. 2009, 131, 6046.
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 6046
-
-
Adriaanse, C.1
Sulpizi, M.2
VandeVondele, J.3
Sprik, M.4
-
17
-
-
49149107206
-
-
Pieniazek, P. A.; VandeVondele, J.; Jungwirth, P.; Krylov, A. I.; Bradforth, S. E. J. Phys. Chem. A 2008, 112, 6159.
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 6159
-
-
Pieniazek, P.A.1
VandeVondele, J.2
Jungwirth, P.3
Krylov, A.I.4
Bradforth, S.E.5
-
18
-
-
65649130795
-
-
Pieniazek, P. A.; Sundstrom, E. J.; Bradforth, S. E.; Krylov, A. I. J. Phys. Chem. A 2009, 113, 4423.
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 4423
-
-
Pieniazek, P.A.1
Sundstrom, E.J.2
Bradforth, S.E.3
Krylov, A.I.4
-
19
-
-
77952962499
-
-
Kamarchik, E.; Kostko, O.; Bowman, J. M.; Ahmed, M.; Krylov, A. I. J. Chem. Phys. 2010, 132, 194311.
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 194311
-
-
Kamarchik, E.1
Kostko, O.2
Bowman, J.M.3
Ahmed, M.4
Krylov, A.I.5
-
20
-
-
34547554764
-
-
Furuhama, A.; Dupuis, M.; Hirao, K. J. Chem. Phys. 2006, 124, 164310.
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 164310
-
-
Furuhama, A.1
Dupuis, M.2
Hirao, K.3
-
21
-
-
0000731211
-
-
Sato, K.; Tomoda, S.; Kimura, K.; Iwata, S. Chem. Phys. Lett. 1983, 95, 579.
-
(1983)
Chem. Phys. Lett.
, vol.95
, pp. 579
-
-
Sato, K.1
Tomoda, S.2
Kimura, K.3
Iwata, S.4
-
22
-
-
0011629671
-
-
Yeh, L. I.; Okumura, M.; Myers, J. D.; Price, J. M.; Lee, Y. T. J. Chem. Phys. 1989, 91, 7319.
-
(1989)
J. Chem. Phys.
, vol.91
, pp. 7319
-
-
Yeh, L.I.1
Okumura, M.2
Myers, J.D.3
Price, J.M.4
Lee, Y.T.5
-
23
-
-
67649534515
-
-
Kaledin, M.; Kaledin, A. L.; Bowman, J. M.; Ding, J.; Jordan, K. D. J. Phys. Chem. A 2009, 113, 7671.
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 7671
-
-
Kaledin, M.1
Kaledin, A.L.2
Bowman, J.M.3
Ding, J.4
Jordan, K.D.5
-
24
-
-
0037470409
-
-
Asmis, K. R.; Pivonka, N. L.; Santambrogio, G.; Brummer, M.; Kaposta, C.; Neumark, D. M. Science 2003, 299, 1375.
-
(2003)
Science
, vol.299
, pp. 1375
-
-
Asmis, K.R.1
Pivonka, N.L.2
Santambrogio, G.3
Brummer, M.4
Kaposta, C.5
Neumark, D.M.6
-
25
-
-
7544244546
-
-
Fridgen, T. D.; McMahon, T. B.; MacAleese, L.; Lemaire, J.; Maitre, P. J. Phys. Chem. A 2004, 108, 9008.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 9008
-
-
Fridgen, T.D.1
McMahon, T.B.2
MacAleese, L.3
Lemaire, J.4
Maitre, P.5
-
26
-
-
22544483249
-
-
Hammer, N. I.; Diken, E. G.; Roscioli, J. R.; Johnson, M. A.; Myshakin, E. M. Jordan, K. D. J. Chem. Phys. 2005, 122.
-
(2005)
J. Chem. Phys.
, vol.122
-
-
Hammer, N.I.1
Diken, E.G.2
Roscioli, J.R.3
Johnson, M.A.4
Myshakin, E.M.5
Jordan, K.D.6
-
27
-
-
0001425244
-
-
Cheng, H. P.; Barnett, R. N.; Landman, U. Chem. Phys. Lett. 1995, 237, 161.
-
(1995)
Chem. Phys. Lett.
, vol.237
, pp. 161
-
-
Cheng, H.P.1
Barnett, R.N.2
Landman, U.3
-
28
-
-
65649100433
-
-
Gardenier, G. H.; Johnson, M. A.; McCoy, A. B. J. Phys. Chem. A 2009, 113, 4772.
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 4772
-
-
Gardenier, G.H.1
Johnson, M.A.2
McCoy, A.B.3
-
32
-
-
0001145843
-
-
Sander, M. U.; Luther, K.; Troe, J. J. Phys. Chem. 1993, 97, 11489.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 11489
-
-
Sander, M.U.1
Luther, K.2
Troe, J.3
-
35
-
-
2342582190
-
-
Winter, B.; Weber, R.; Widdra, W.; Dittmar, M.; Faubel, M.; Hertel, I. V. J. Phys. Chem. A 2004, 108, 2625.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 2625
-
-
Winter, B.1
Weber, R.2
Widdra, W.3
Dittmar, M.4
Faubel, M.5
Hertel, I.V.6
-
36
-
-
33746791895
-
-
044515
-
Elles, C. G.; Jailaubekov, A. E.; Crowell, R. A.; Bradforth, S. E. J. Chem. Phys. 2006, 125, No. 044515.
-
(2006)
J. Chem. Phys.
, vol.125
-
-
Elles, C.G.1
Jailaubekov, A.E.2
Crowell, R.A.3
Bradforth, S.E.4
-
37
-
-
36248953368
-
-
Nordlund, D.; Ogasawara, H.; Bluhm, H.; Takahashi, O.; Odelius, M.; Nagasono, M. Phys. Rev. Lett. 2007, 99, 217406.
-
(2007)
Phys. Rev. Lett.
, vol.99
, pp. 217406
-
-
Nordlund, D.1
Ogasawara, H.2
Bluhm, H.3
Takahashi, O.4
Odelius, M.5
Nagasono, M.6
-
38
-
-
79959952449
-
-
Elles, C. G.; Rivera, C. A.; Zhang, Y.; Pieniazek, P. A.; Bradforth, S. E. J. Chem. Phys. 2009, 130.
-
(2009)
J. Chem. Phys.
, vol.130
-
-
Elles, C.G.1
Rivera, C.A.2
Zhang, Y.3
Pieniazek, P.A.4
Bradforth, S.E.5
-
39
-
-
72449201532
-
-
Cheng, Q.; Evangelista, F. A.; Simmonett, A. C.; Yamaguchi, Y.; Schaefer, H. F. J. Phys. Chem. A 2009, 113, 13779.
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 13779
-
-
Cheng, Q.1
Evangelista, F.A.2
Simmonett, A.C.3
Yamaguchi, Y.4
Schaefer, H.F.5
-
41
-
-
0030218597
-
-
Kohn, W.; Becke, A. D.; Parr, R. G. J. Phys. Chem. 1996, 100, 12974.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 12974
-
-
Kohn, W.1
Becke, A.D.2
Parr, R.G.3
-
43
-
-
31144470493
-
-
Kluwer Academic Publishers: Dordrecht and Boston
-
Gidopoulos, N. I.; Wilson, S. The fundamentals of electron density, density matrix, and density functional theory in atoms, molecules, and the solid state; Kluwer Academic Publishers: Dordrecht and Boston, 2003.
-
The Fundamentals of Electron Density, Density Matrix, and Density Functional Theory in Atoms, Molecules, and the Solid State
, pp. 2003
-
-
Gidopoulos, N.I.1
Wilson, S.2
-
45
-
-
0038661201
-
-
Geerlings, P.; De Proft, F.; Langenaeker, W. Chem Rev 2003, 103, 1793.
-
(2003)
Chem Rev
, vol.103
, pp. 1793
-
-
Geerlings, P.1
De Proft, F.2
Langenaeker, W.3
-
48
-
-
70349622143
-
-
Santra, B.; Michaelides, A.; Scheffler, M. J. Chem. Phys. 2009, 131, 124509.
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 124509
-
-
Santra, B.1
Michaelides, A.2
Scheffler, M.3
-
49
-
-
71949131583
-
-
Hammond, J. R.; Govind, N.; Kowalski, K.; Autschbach, J.; Xantheas, S. S. J. Chem. Phys. 2009, 131, 214103.
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 214103
-
-
Hammond, J.R.1
Govind, N.2
Kowalski, K.3
Autschbach, J.4
Xantheas, S.S.5
-
50
-
-
65349084593
-
-
Kuhne, T. D.; Krack, M.; Parrinello, M. J. Chem. Theory Comput. 2009, 5, 235.
-
(2009)
J. Chem. Theory Comput.
, vol.5
, pp. 235
-
-
Kuhne, T.D.1
Krack, M.2
Parrinello, M.3
-
51
-
-
62149089166
-
-
Lin, I. C.; Seitsonen, A. P.; Coutinho-Neto, M. c. D.; Tavernelli, I.; Rothlisberger, U. J. Phys. Chem. B 2009, 113, 1127.
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 1127
-
-
Lin, I.C.1
Seitsonen, A.P.2
Coutinho-Neto, M.C.D.3
Tavernelli, I.4
Rothlisberger, U.5
-
52
-
-
44849103041
-
-
Guidon, M.; Schiffmann, F.; Hutter, J.; VandeVondele, J. J. Chem. Phys. 2008, 128, 214104.
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 214104
-
-
Guidon, M.1
Schiffmann, F.2
Hutter, J.3
VandeVondele, J.4
-
55
-
-
31544446315
-
-
McGrath, M. J.; Siepmann, J. I.; Kuo, I. F. W.; Mundy, C. J.; VandeVondele, J.; Hutter, J. r. J. Phys. Chem. A 2005 110, 640.
-
(2005)
J. Phys. Chem. A
, vol.110
, pp. 640
-
-
McGrath, M.J.1
Siepmann, J.I.2
Kuo, I.F.W.3
Mundy, C.J.4
VandeVondele, J.5
Hutter, J.R.6
-
57
-
-
4944230287
-
-
Schwegler, E.; Grossman, J. C.; Gygi, F.; Galli, G. J. Chem. Phys. 2004, 121, 5400.
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 5400
-
-
Schwegler, E.1
Grossman, J.C.2
Gygi, F.3
Galli, G.4
-
60
-
-
0001723472
-
-
Sprik, M.; Hutter, J.; Parrinello, M. J. Chem. Phys. 1996, 105, 1142.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 1142
-
-
Sprik, M.1
Hutter, J.2
Parrinello, M.3
-
62
-
-
34250686247
-
-
Buch, V.; Milet, A.; Vacha, R.; Jungwirth, P.; Devlin, J. P. Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 7342.
-
(2007)
Proc. Natl. Acad. Sci. U.S.A.
, vol.104
, pp. 7342
-
-
Buch, V.1
Milet, A.2
Vacha, R.3
Jungwirth, P.4
Devlin, J.P.5
-
67
-
-
0345491105
-
-
Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.T.1
Yang, W.T.2
Parr, R.G.3
-
70
-
-
0001518498
-
-
Sodupe, M.; Bertran, J.; Rodriguez-Santiago, L.; Baerends, E. J. J. Phys. Chem. A 1999, 103, 166.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 166
-
-
Sodupe, M.1
Bertran, J.2
Rodriguez-Santiago, L.3
Baerends, E.J.4
-
72
-
-
33344469727
-
-
d'Avezac, M.; Calandra, M.; Mauri, F. Phys. Rev. B 2005, 71, 205210.
-
(2005)
Phys. Rev. B
, vol.71
, pp. 205210
-
-
D'Avezac, M.1
Calandra, M.2
Mauri, F.3
-
74
-
-
33847124521
-
-
Mantz, Y. A.; Gervasio, F. L.; Laino, T.; Parrinello, M. J. Phys. Chem. A 2006, 111, 105.
-
(2006)
J. Phys. Chem. A
, vol.111
, pp. 105
-
-
Mantz, Y.A.1
Gervasio, F.L.2
Laino, T.3
Parrinello, M.4
-
75
-
-
0000458391
-
-
Merkle, R.; Savin, A.; Preuss, H. J. Chem. Phys. 1992, 97, 9216.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 9216
-
-
Merkle, R.1
Savin, A.2
Preuss, H.3
-
78
-
-
35248875310
-
-
040501
-
PerdewJ. P.; Ruzsinszky, A.; Csonka, G. I.; Vydrov, O. A.; Scuseria, G. E.; Staroverov, V. N. Phys. Rev. A 2007, 76, No. 040501.
-
(2007)
Phys. Rev. A
, vol.76
-
-
Perdew, J.P.1
Ruzsinszky, A.2
Csonka, G.I.3
Vydrov, O.A.4
Scuseria, G.E.5
Staroverov, V.N.6
-
79
-
-
33947318633
-
-
Ruzsinszky, A.; Perdew, J. P.; Csonka, G. I.; Vydrov, O. A.; Scuseria, G. E. J. Chem. Phys. 2007, 126, 104102.
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 104102
-
-
Ruzsinszky, A.1
Perdew, J.P.2
Csonka, G.I.3
Vydrov, O.A.4
Scuseria, G.E.5
-
80
-
-
36348972829
-
-
Kaupp, M.; Bahmann, H.; Arbuznikov, A. V. J. Chem. Phys. 2007, 127, 194102.
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 194102
-
-
Kaupp, M.1
Bahmann, H.2
Arbuznikov, A.V.3
-
82
-
-
0001388602
-
-
Seidl, A.; Gorling, A.; Vogl, P.; Majewski, J. A.; Levy, M. Phys. Rev. B 1996, 53, 3764.
-
(1996)
Phys. Rev. B
, vol.53
, pp. 3764
-
-
Seidl, A.1
Gorling, A.2
Vogl, P.3
Majewski, J.A.4
Levy, M.5
-
83
-
-
0004015882
-
Beyond the kohn-sham determinant. In recent advances in density functional methods part I
-
Chong, D. P., Ed.: Singapore
-
Savin, A. Beyond the Kohn-Sham Determinant. In Recent Advances in Density Functional Methods Part I; Chong, D. P., Ed.; World Scientific: Singapore, 1995; p 129.
-
(1995)
World Scientific
, pp. 129
-
-
Savin, A.1
-
84
-
-
0035934184
-
-
Iikura, H.; Tsuneda, T.; Yanai, T.; Hirao, K. J. Chem. Phys. 2001, 115, 3540.
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 3540
-
-
Iikura, H.1
Tsuneda, T.2
Yanai, T.3
Hirao, K.4
-
85
-
-
3142771297
-
-
Yanai, T.; Tew, D. P.; Handy, N. C. Chem. Phys. Lett. 2004, 393, 51.
-
(2004)
Chem. Phys. Lett.
, vol.393
, pp. 51
-
-
Yanai, T.1
Tew, D.P.2
Handy, N.C.3
-
88
-
-
58149240085
-
-
Henderson, T. M.; Janesko, B. G.; Scuseria, G. E. J. Phys. Chem. A 2008, 112, 12530.
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 12530
-
-
Henderson, T.M.1
Janesko, B.G.2
Scuseria, G.E.3
-
89
-
-
73449105349
-
-
Baer, R.; Livshits, E.; Salzner, U. Annu. Rev. Phys. Chem. 2010, 61, 85.
-
(2010)
Annu. Rev. Phys. Chem.
, Issue.61
, pp. 85
-
-
Baer, R.1
Livshits, E.2
Salzner, U.3
-
90
-
-
0031590109
-
-
Leininger, T.; Stoll, H.; Werner, H.-J.; Savin, A. Chem. Phys. Lett. 1997, 275, 151.
-
(1997)
Chem. Phys. Lett.
, vol.275
, pp. 151
-
-
Leininger, T.1
Stoll, H.2
Werner, H.-J.3
Savin, A.4
-
91
-
-
0001132752
-
-
Perdew, J. P.; Parr, R. G.; Levy, M.; Balduz, J. L. Phys. Rev. Lett. 1982, 49, 1691.
-
(1982)
Phys. Rev. Lett.
, vol.49
, pp. 1691
-
-
Perdew, J.P.1
Parr, R.G.2
Levy, M.3
Balduz, J.L.4
-
92
-
-
41549157663
-
-
Cohen, A. J.; Mori-Sanchez, P.; Yang, W. T. Phys. Rev. B 2008, 77, 115123.
-
(2008)
Phys. Rev. B
, vol.77
, pp. 115123
-
-
Cohen, A.J.1
Mori-Sanchez, P.2
Yang, W.T.3
-
93
-
-
33645458378
-
-
Peach, M. J. G.; Helgaker, T.; Salek, P.; Keal, T. W.; Lutnaes, O. B.; Tozer, D. J. Phys. Chem. Chem. Phys. 2006, 8, 558.
-
(2006)
J. Phys. Chem. Chem. Phys.
, vol.8
, pp. 558
-
-
Peach, M.J.G.1
Helgaker, T.2
Salek, P.3
Keal, T.W.4
Lutnaes, O.B.5
Tozer, D.6
-
97
-
-
34249052243
-
-
Cohen, A. J.; Mori-Sanchez, P.; Yang, W. T. J. Chem. Phys. 2007, 126, 191109.
-
(2007)
J. Chem. Phys.
, Issue.126
, pp. 191109
-
-
Cohen, A.J.1
Mori-Sanchez, P.2
Yang, W.T.3
-
99
-
-
67749120522
-
-
Stein, T.; Kronik, L.; Baer, R. J. Am. Chem. Soc. 2009, 131, 2818.
-
(2009)
J. Am. Chem. Soc.
, vol.131
, Issue.2818
-
-
Stein, T.1
Kronik, L.2
Baer, R.3
-
100
-
-
73649101299
-
-
Stein, T.; Kronik, L.; Baer, R. J. Chem. Phys. 2009, 131, 244119.
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 244119
-
-
Stein, T.1
Kronik, L.2
Baer, R.3
-
102
-
-
36549095302
-
-
Banna, M. S.; Mcquaide, B. H.; Malutzki, R.; Schmidt, V. J. Chem. Phys. 1986, 84, 4739.
-
(1986)
J. Chem. Phys.
, vol.84
, pp. 4739
-
-
Banna, M.S.1
Mcquaide, B.H.2
Malutzki, R.3
Schmidt, V.4
-
103
-
-
0001654588
-
-
Reutt, J. E.; Wang, L. S.; Lee, Y. T.; Shirley, D. A. J. Chem. Phys. 1986, 85, 6928.
-
(1986)
J. Chem. Phys.
, vol.85
, pp. 6928
-
-
Reutt, J.E.1
Wang, L.S.2
Lee, Y.T.3
Shirley, D.A.4
-
104
-
-
0346812774
-
-
Tomoda, S.; Achiba, Y.; Kimura, K. Chem. Phys. Lett. 1982, 87, 197.
-
(1982)
Chem. Phys. Lett.
, vol.87
, pp. 197
-
-
Tomoda, S.1
Achiba, Y.2
Kimura, K.3
-
106
-
-
33645456072
-
-
Winter, B.; Faubel, M.; Hertel, I. V.; Pettenkofer, C.; Bradforth, S. E.; Jagoda-Cwiklik, B. J. Am. Chem. Soc. 2006, 128, 3864.
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 3864
-
-
Winter, B.1
Faubel, M.2
Hertel, I.V.3
Pettenkofer, C.4
Bradforth, S.E.5
Jagoda-Cwiklik, B.6
-
107
-
-
33746563448
-
-
Shao, Y.; Molnar, L. F.; Jung, Y.; Kussmann, J.; Ochsenfeld, C.; Brown, S. T. Phys. Chem. Chem. Phys. 2006, 8, 3172.
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 3172
-
-
Shao, Y.1
Molnar, L.F.2
Jung, Y.3
Kussmann, J.4
Ochsenfeld, C.5
Brown, S.T.6
-
108
-
-
79959976238
-
-
Baroni, S.; Dal Corso, A.; S., d. G.; Giannozzi, P.; Cavazzoni, C.; Ballabio, G.; et al. http://www.pwscf.org/.
-
-
-
Baroni, S.1
Dal Corso, A.S.D.G.2
Giannozzi, P.3
Cavazzoni, C.4
Ballabio, G.5
-
110
-
-
57149147607
-
-
Pacific Northwest National Laboratory, Richland, WA
-
Bylaska, E. J.; de Jong, W. A.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Valiev, M. et al. Wchem A Computational Chemistry Package for Parallel Computers, Version 5.1; Pacific Northwest National Laboratory, Richland, WA, 2007.
-
(2007)
Wchem A Computational Chemistry Package for Parallel Computers, Version 5.1
-
-
Bylaska, E.J.1
De Jong, W.A.2
Govind, N.3
Kowalski, K.4
Straatsma, T.P.5
Valiev, M.6
-
111
-
-
0001518498
-
-
Sodupe, M.; Bertran, J.; Rodriguez-Santiago, L.; Baerends, E. J. J. Phys. Chem. A 1998, 103, 166.
-
(1998)
J. Phys. Chem. A
, vol.103
, pp. 166
-
-
Sodupe, M.1
Bertran, J.2
Rodriguez-Santiago, L.3
Baerends, E.J.4
-
113
-
-
0001388305
-
-
Sodupe, M.; Oliva, A.; Bertran, J. J. Am. Chem. Soc. 1994, 116, 8249.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, Issue.8249
-
-
Sodupe, M.1
Oliva, A.2
Bertran, J.3
-
118
-
-
77950481848
-
-
Douberly, G. E.; Walters, R. S.; Cui, J.; Jordan, K. D.; Duncan, M. A. J. Phys. Chem. A 2010, 114, 4570.
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 4570
-
-
Douberly, G.E.1
Walters, R.S.2
Cui, J.3
Jordan, K.D.4
Duncan, M.A.5
-
119
-
-
33750086033
-
-
Wei, M.; He, C.; Hua, W.; Duan, C.; Li, S.; Meng, Q. J. Am. Chem. Soc. 2006, 128, 13318.
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 13318
-
-
Wei, M.1
He, C.2
Hua, W.3
Duan, C.4
Li, S.5
Meng, Q.6
-
121
-
-
67649559364
-
-
Livshits, E.; Baer, R.; Kosloff, R. J. Phys. Chem. A 2009, 113, 7521.
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 7521
-
-
Livshits, E.1
Baer, R.2
Kosloff, R.3
-
122
-
-
73649132393
-
-
Andzelm, J.; Rinderspacher, B. C.; Rawlett, A.; Dougherty, J.; Baer, R.; Govind, N. J. Chem. Theory Comput. 2009, 5, 2835.
-
(2009)
J. Chem. Theory Comput
, vol.5
, pp. 2835
-
-
Andzelm, J.1
Rinderspacher, B.C.2
Rawlett, A.3
Dougherty, J.4
Baer, R.5
Govind, N.6
-
123
-
-
33749528503
-
-
Baer, R.; Livshits, E.; Neuhauser, D. Chem. Phys. 2006, 329, 266.
-
(2006)
Chem. Phys.
, vol.329
, pp. 266
-
-
Baer, R.1
Livshits, E.2
Neuhauser, D.3
-
124
-
-
49449097052
-
-
Cohen, A. J.; Mori-Sanchez, P.; Yang, W. T. Science 2008, 321, 792.
-
(2008)
Science
, vol.321
, pp. 792
-
-
Cohen, A.J.1
Mori-Sanchez, P.2
Yang, W.T.3
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