-
1
-
-
33750478314
-
-
Claeyssens, F.; Harvey, J. N.; Manby, F. R.; Mata, R. A.; Mulholland, A. J.; Ranaghan, K. E.; Schütz, M.; Thiel, S.; Thiel, W.; Werner, H. J. Angew. Chem. Int. Ed. 2006, 45, 6856-6859.
-
(2006)
Angew. Chem. Int. Ed.
, vol.45
, pp. 6856-6859
-
-
Claeyssens, F.1
Harvey, J.N.2
Manby, F.R.3
Mata, R.A.4
Mulholland, A.J.5
Ranaghan, K.E.6
Schütz, M.7
Thiel, S.8
Thiel, W.9
Werner, H.J.10
-
3
-
-
0035312820
-
-
Gogenea, V.; Suárez, D.; van der Vaart, A.; Jr., K. W. M. Curr. Opin. Struct. Biol. 2001, 11, 217.
-
(2001)
Curr. Opin. Struct. Biol.
, vol.11
, pp. 217
-
-
Gogenea, V.1
Suárez, D.2
Van Der Vaart, A.3
Jr., K.W.M.4
-
4
-
-
0842341771
-
-
Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3902
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
6
-
-
0034339289
-
-
Frauenheim, T.; Seifert, G.; Elstner, M.; Hajnal, Z.; Jungnickel, G.; Porezag, D.; Suhai, S.; Scholz, R. Phys. Stat. Sol. (B) 2000, 217, 41.
-
(2000)
Phys. Stat. Sol. (B)
, vol.217
, pp. 41
-
-
Frauenheim, T.1
Seifert, G.2
Elstner, M.3
Hajnal, Z.4
Jungnickel, G.5
Porezag, D.6
Suhai, S.7
Scholz, R.8
-
8
-
-
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
-
11
-
-
58149144946
-
-
accessed March 11, 2008
-
Advance e620 Product Brief. http://www.clearspeed.com (accessed March 11, 2008).
-
Advance e620 Product Brief
-
-
-
12
-
-
34347356466
-
-
Anderson, A. G.; Goddard, W. A.; Schröder, P. Comput. Phys. Commun. 2007, 177, 298-306.
-
(2007)
Comput. Phys. Commun.
, vol.177
, pp. 298-306
-
-
Anderson, A.G.1
Goddard, W.A.2
Schröder, P.3
-
13
-
-
58149152963
-
-
Brown, P.; Woods, C. J.; McIntosh-Smith, S.; Manby, F. R. J. Chem. Theory Comput. 2008, 4, 1620-1626.
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 1620-1626
-
-
Brown, P.1
Woods, C.J.2
McIntosh-Smith, S.3
Manby, F.R.4
-
16
-
-
47049115273
-
-
Vogt, L.; Olivares-Amaya, R.; Kermes, S.; Shao, Y.; Amador-Bedolla, C.; Aspuru-Guzik, A. J. Phys. Chem. A 2008, 112, 2049-2057.
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 2049-2057
-
-
Vogt, L.1
Olivares-Amaya, R.2
Kermes, S.3
Shao, Y.4
Amador-Bedolla, C.5
Aspuru-Guzik, A.6
-
19
-
-
0003394271
-
-
See, accessed Feb 2009
-
Werner, H.-J.; Knowles, P. J.; Lindh, R.; Manby, F. R.; Schütz, M. et al. MOLPRO, Version 2008.1, a package of ab initio programs; 2008. See http://www.molpro.net (accessed Feb 2009).
-
(2008)
Version 2008.1, A Package of ab Initio Programs
-
-
Werner, H.-J.1
Knowles, P.J.2
Lindh, R.3
Manby, F.R.4
Schütz, M.5
-
20
-
-
67849109253
-
-
Intrinsics Reference, accessed May 28, 2009
-
Intel C++ Compiler for Linux-9.X: Intrinsics Reference. http://software.intel.com/en-us/articles/intel-c-compiler-forlinux-9x-manuals (accessed May 28, 2009).
-
Intel C++ Compiler for Linux-9.X
-
-
-
22
-
-
0037670583
-
-
Shellman, S. D.; Lewis, J. P.; Glaesemann, K. R.; Sikorski, K.; Voth, G. A. J. Comput. Phys. 2003, 188, 1-15.
-
(2003)
J. Comput. Phys.
, vol.188
, pp. 1-15
-
-
Shellman, S.D.1
Lewis, J.P.2
Glaesemann, K.R.3
Sikorski, K.4
Voth, G.A.5
-
23
-
-
13844303763
-
-
Medvedev, D. M.; Goldfield, E. M.; Gray, S. K. Comput. Phys. Commun. 2005, 166, 94-108.
-
(2005)
Comput. Phys. Commun.
, vol.166
, pp. 94-108
-
-
Medvedev, D.M.1
Goldfield, E.M.2
Gray, S.K.3
-
25
-
-
27144445049
-
-
Almasi, G.; Bhanot, G.; Chen, D.; Eleftheriou, M.; Fitch, B.; Gara, A.; Germain, R.; Gunnels, J.; Gupta, M.; Heidelberg, P.; Pitman, M.; Rayshubskiy, A.; Sexton, J.; Suits, F.; Vranas, P.; Walkup, B.; Ward, C.; Zhestkov, Y.; Curioni, A.; Andreoni, W.; Archer, C.; Moreira, J.; Loft, R.; Tufo, H.; Voran, T.; Riley, K.; Cunha, J. C. Euro-Par 2005 Parallel Process. 2005, 3648, 560-570.
-
(2005)
Euro-Par 2005 Parallel Process
, vol.3648
, pp. 560-570
-
-
Almasi, G.1
Bhanot, G.2
Chen, D.3
Eleftheriou, M.4
Fitch, B.5
Gara, A.6
Germain, R.7
Gunnels, J.8
Gupta, M.9
Heidelberg, P.10
Pitman, M.11
Rayshubskiy, A.12
Sexton, J.13
Suits, F.14
Vranas, P.15
Walkup, B.16
Ward, C.17
Zhestkov, Y.18
Curioni, A.19
Andreoni, W.20
Archer, C.21
Moreira, J.22
Loft, R.23
Tufo, H.24
Voran, T.25
Riley, K.26
Cunha, J.C.27
more..
-
26
-
-
40249098642
-
-
Bottin, F.; Leroux, S.; Knyazev, A.; Zérah, G. Comput. Mater. Sci. 2008, 42, 329-336.
-
(2008)
Comput. Mater. Sci.
, vol.42
, pp. 329-336
-
-
Bottin, F.1
Leroux, S.2
Knyazev, A.3
Zérah, G.4
-
27
-
-
44449088401
-
-
Fan, P.-D.; Valiev, M.; Kowalski, K. Chem. Phys. Lett. 2008, 458, 205-209.
-
(2008)
Chem. Phys. Lett.
, vol.458
, pp. 205-209
-
-
Fan, P.-D.1
Valiev, M.2
Kowalski, K.3
-
29
-
-
59349096673
-
-
Baker, J.; Wolinski, K.; Malagoli, M.; Kinghorn, D.; Wolinski, P.; Magyarfalvi, G.; Saebo, S.; Janowski, T.; Pulay, P. J. Comput. Chem. 2009, 30, 317-335.
-
(2009)
J. Comput. Chem.
, vol.30
, pp. 317-335
-
-
Baker, J.1
Wolinski, K.2
Malagoli, M.3
Kinghorn, D.4
Wolinski, P.5
Magyarfalvi, G.6
Saebo, S.7
Janowski, T.8
Pulay, P.9
-
30
-
-
34548142615
-
-
Mostofi, A.; Haynes, P.; Skylaris, C.-K.; Payne, M. Mol. Simul. 2007, 33, 551-555.
-
(2007)
Mol. Simul.
, vol.33
, pp. 551-555
-
-
Mostofi, A.1
Haynes, P.2
Skylaris, C.-K.3
Payne, M.4
-
31
-
-
43049150450
-
-
Skylaris, C.-K.; Haynes, P.; Mostofi, A.; Payne, M. J. Phys.: Condens. Matter 2008, 20, 064209.
-
(2008)
J. Phys.: Condens. Matter
, vol.20
, pp. 064209
-
-
Skylaris, C.-K.1
Haynes, P.2
Mostofi, A.3
Payne, M.4
-
32
-
-
59349102200
-
-
Kleinschmidt, M.; Marian, C.; Waletzke, M.; Grimme, S. J. Chem. Phys. 2009, 130, 044708.
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 044708
-
-
Kleinschmidt, M.1
Marian, C.2
Waletzke, M.3
Grimme, S.4
-
33
-
-
0038023343
-
-
Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
-
(1973)
Chem. Phys.
, vol.2
, pp. 41
-
-
Baerends, E.J.1
Ellis, D.E.2
Ros, P.3
-
34
-
-
36749106524
-
-
Dunlap, B. I.; Connolly, J. W. D.; Sabin, J. R. J. Chem. Phys. 1979, 71, 3396.
-
(1979)
J. Chem. Phys.
, vol.71
, pp. 3396
-
-
Dunlap, B.I.1
Connolly, J.W.D.2
Sabin, J.R.3
-
35
-
-
0035935888
-
-
Manby, F. R.; Knowles, P. J.; Lloyd, A. W. J. Chem. Phys. 2001, 115, 9144.
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 9144
-
-
Manby, F.R.1
Knowles, P.J.2
Lloyd, A.W.3
-
37
-
-
0033701171
-
-
Sosa, C. P.; Scalmani, G.; Gomperts, R.; Frisch, M. J. Parallel Comput. 2000, 26, 843-856.
-
(2000)
Parallel Comput.
, vol.26
, pp. 843-856
-
-
Sosa, C.P.1
Scalmani, G.2
Gomperts, R.3
Frisch, M.J.4
-
38
-
-
10844224532
-
-
Polly, R.; Werner, H.-J.; Manby, F. R.; Knowles, P. J. Mol. Phys. 2004, 102, 2311-2321.
-
(2004)
Mol. Phys.
, vol.102
, pp. 2311-2321
-
-
Polly, R.1
Werner, H.-J.2
Manby, F.R.3
Knowles, P.J.4
-
41
-
-
38049039241
-
-
Woods, C. J.; Manby, F. R.; Mulholland, A. J. J. Chem. Phys. 2008, 128, 014109.
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 014109
-
-
Woods, C.J.1
Manby, F.R.2
Mulholland, A.J.3
|