-
1
-
-
0000703542
-
-
Bryce, R. A.; Vincent, M. A.; Malcolm, N. O. J.; Hillier, I. H.; Burton, N. A. J Chem Phys 1998, 109, 3077.
-
(1998)
J Chem Phys
, vol.109
, pp. 3077
-
-
Bryce, R.A.1
Vincent, M.A.2
Malcolm, N.O.J.3
Hillier, I.H.4
Burton, N.A.5
-
7
-
-
0042888206
-
-
Alogona, G.; Ghio, C.; Kollman, P. A. J Mol Struct (Theochem) 1996, 371, 863.
-
(1996)
J Mol Struct (Theochem)
, vol.371
, pp. 863
-
-
Alogona, G.1
Ghio, C.2
Kollman, P.A.3
-
10
-
-
0042888205
-
-
Turner, A. J.; Moliner, V.; Williams, I. H. Phys Chem Chem Phys, 1999, 1, 1271.
-
(1999)
Phys Chem Chem Phys
, vol.1
, pp. 1271
-
-
Turner, A.J.1
Moliner, V.2
Williams, I.H.3
-
12
-
-
0030887896
-
-
Cunningham, M. A.; Ho, L. L.; Nguyen, D. T.; Gillilan, R. E.; Bash, P. A. Biochemistry 1997, 36, 4800.
-
(1997)
Biochemistry
, vol.36
, pp. 4800
-
-
Cunningham, M.A.1
Ho, L.L.2
Nguyen, D.T.3
Gillilan, R.E.4
Bash, P.A.5
-
14
-
-
0030598997
-
-
Lui, H.; Müller-Plathe, F.; van Gunsteren, W. F. J Mol Biol 1996, 261, 454.
-
(1996)
J Mol Biol
, vol.261
, pp. 454
-
-
Lui, H.1
Müller-Plathe, F.2
Van Gunsteren, W.F.3
-
15
-
-
0003028115
-
-
Harrison, M. J.; Burton, N. A.; Hillier, I. H.; Gould, I. R. J Chem Soc Chem Commun 1996, 2769.
-
(1996)
J Chem Soc Chem Commun
, pp. 2769
-
-
Harrison, M.J.1
Burton, N.A.2
Hillier, I.H.3
Gould, I.R.4
-
16
-
-
0041385200
-
-
Bryce, R. A.; Vincent, M. A.; Hillier, I. H.; Hall, R. J. (Theochem) 2000, 169, 500.
-
(2000)
Theochem
, vol.169
, pp. 500
-
-
Bryce, R.A.1
Vincent, M.A.2
Hillier, I.H.3
Hall, R.J.4
-
18
-
-
0000272940
-
-
Puchin, V. E.; Stefanovich, E. V.; Truong, T. N. Chem Phys Lett 1999, 304, 258.
-
(1999)
Chem Phys Lett
, vol.304
, pp. 258
-
-
Puchin, V.E.1
Stefanovich, E.V.2
Truong, T.N.3
-
19
-
-
0000604132
-
-
Brändle, M.; Sauer, J.; Dovesi, R.; Harrison, N. M. J Chem Phys 1998, 109, 10379.
-
(1998)
J Chem Phys
, vol.109
, pp. 10379
-
-
Brändle, M.1
Sauer, J.2
Dovesi, R.3
Harrison, N.M.4
-
20
-
-
0034716312
-
-
Boero, M.; Parrinello, M.; Huffer, S.; Weiss, H. J Am Chem Soc 2000, 122, 501.
-
(2000)
J Am Chem Soc
, vol.122
, pp. 501
-
-
Boero, M.1
Parrinello, M.2
Huffer, S.3
Weiss, H.4
-
21
-
-
0032053479
-
-
Boero, M.; Parrinello, M.; Terakura, K. J Am Chem Soc 1998, 120, 2746.
-
(1998)
J Am Chem Soc
, vol.120
, pp. 2746
-
-
Boero, M.1
Parrinello, M.2
Terakura, K.3
-
22
-
-
0033485775
-
-
Brugé, F.; Bernasconi, M.; Parrinello, M. J Am Chem Soc 1999, 121, 10883.
-
(1999)
J Am Chem Soc
, vol.121
, pp. 10883
-
-
Brugé, F.1
Bernasconi, M.2
Parrinello, M.3
-
23
-
-
0542436236
-
-
Tuckerman, M. E.; Laasonen, K.; Sprik, M.; Parrinello, M. J Phys Chem 1995, 99, 5749.
-
(1995)
J Phys Chem
, vol.99
, pp. 5749
-
-
Tuckerman, M.E.1
Laasonen, K.2
Sprik, M.3
Parrinello, M.4
-
24
-
-
0031586190
-
-
Marx, D.; Sprik, M.; Parrinello, M. Chem Phys Lett 1997, 373, 360.
-
(1997)
Chem Phys Lett
, vol.373
, pp. 360
-
-
Marx, D.1
Sprik, M.2
Parrinello, M.3
-
27
-
-
0000381544
-
-
Ramaniah, L.; Bernasconi, M.; Parrinello, M. J Chem Phys 1999, 111, 1587.
-
(1999)
J Chem Phys
, vol.111
, pp. 1587
-
-
Ramaniah, L.1
Bernasconi, M.2
Parrinello, M.3
-
29
-
-
0033616112
-
-
Molteni, C.; Frank, I.; Parrinello, M. J Am Chem Soc 1999, 121, 12177.
-
(1999)
J Am Chem Soc
, vol.121
, pp. 12177
-
-
Molteni, C.1
Frank, I.2
Parrinello, M.3
-
30
-
-
0001416472
-
-
Carloni, P.; Sprik, M.; Andreoni, W. J Phys Chem B 2000, 104, 823.
-
(2000)
J Phys Chem B
, vol.104
, pp. 823
-
-
Carloni, P.1
Sprik, M.2
Andreoni, W.3
-
34
-
-
0000989086
-
-
Baker, J.; Kessi, A.; Delley, B. J Chem Phys 1996, 105, 192.
-
(1996)
J Chem Phys
, vol.105
, pp. 192
-
-
Baker, J.1
Kessi, A.2
Delley, B.3
-
44
-
-
85037508355
-
-
available for download
-
Shanno, D. F.; Phua, K. H. Conmin, 1980; available for download at http://www.netlib.org/toms/500.
-
(1980)
Conmin
-
-
Shanno, D.F.1
Phua, K.H.2
-
45
-
-
84871008794
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomberts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94; Gaussian, Inc.: Pittsburgh, PA.
-
Gaussian 94
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.A.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomberts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
-
46
-
-
0003689963
-
-
with contributions from R. D. Amos, R. J. Buenker, H. J. J. van Dam, M. Dupuis, N. C. Handy, I. H. Hillier, P. J. Knowles, V. Bonacic-Koutecky, W. von Niessen, R. J. Harrison, A. P. Rendell, V. R. Saunders, A. J. Stone, and A. H. de Vries. The package is derived from the original GAMESS code due to M. Dupuis, D. Spangler, and J. Wendoloski, Program No. QG01 (GAMESS)
-
GAMESS-UK is a package of ab initio programs written by M. F. Guest, J. H. van Lenthe, J. Kendrick, K. Schoffel, and P. Sherwood, with contributions from R. D. Amos, R. J. Buenker, H. J. J. van Dam, M. Dupuis, N. C. Handy, I. H. Hillier, P. J. Knowles, V. Bonacic-Koutecky, W. von Niessen, R. J. Harrison, A. P. Rendell, V. R. Saunders, A. J. Stone, and A. H. de Vries. The package is derived from the original GAMESS code due to M. Dupuis, D. Spangler, and J. Wendoloski, NRCC Software Catalog, Vol. 1, Program No. QG01 (GAMESS), 1980.
-
(1980)
NRCC Software Catalog
, vol.1
-
-
Guest, M.F.1
Van Lenthe, J.H.2
Kendrick, J.3
Schoffel, K.4
Sherwood, P.5
-
47
-
-
0042888204
-
-
CPMD; MPI für Festkorperförschung and IBM Zurich Research Laboratory
-
Hutter, J.; Alavi, A.; Deutsch, T.; Bemasconi, M.; Goedecker, S.; Marx, D.; Tuckerman, M.; Parrinello, M. CPMD; MPI für Festkorperförschung and IBM Zurich Research Laboratory, 1995-1999.
-
(1995)
-
-
Hutter, J.1
Alavi, A.2
Deutsch, T.3
Bemasconi, M.4
Goedecker, S.5
Marx, D.6
Tuckerman, M.7
Parrinello, M.8
-
48
-
-
0033515394
-
-
Dapprich, S.; Komáromi, I.; Byun, K. S.; Morokuma, K.; Frisch, M.-J. J Mol Struct (Theochem) 1999, 461, 1.
-
(1999)
J Mol Struct (Theochem)
, vol.461
, pp. 1
-
-
Dapprich, S.1
Komáromi, I.2
Byun, K.S.3
Morokuma, K.4
Frisch, M.-J.5
-
52
-
-
85037499978
-
-
Ph.D. Thesis, University of Manchester
-
Hindle, S. A. Ph.D. Thesis, University of Manchester (2000).
-
(2000)
-
-
Hindle, S.A.1
-
54
-
-
0033596304
-
-
Khanjin, N. A.; Snyder, J. P.; Menger, F. M. J Am Chem Soc 1999, 121, 11831.
-
(1999)
J Am Chem Soc
, vol.121
, pp. 11831
-
-
Khanjin, N.A.1
Snyder, J.P.2
Menger, F.M.3
-
57
-
-
85037497076
-
-
AMBER4.0, University of California, San Francisco
-
Pearlman, D. A.; Case, D. A.; Caldwell, J. C.; Seibel, G. L.; Singh, U. C.; Weiner, P.; Kollman, P. A. AMBER4.0, University of California, San Francisco, 1991.
-
(1991)
-
-
Pearlman, D.A.1
Case, D.A.2
Caldwell, J.C.3
Seibel, G.L.4
Singh, U.C.5
Weiner, P.6
Kollman, P.A.7
-
60
-
-
0042888200
-
-
Davidson, M. M.; Guest, J. M.; Craw, J. S.; Hillier, I. H.; Vincent, M. A. J Chem Soc Perkin Trans 2 1997, 1395.
-
(1997)
J Chem Soc Perkin Trans 2
, pp. 1395
-
-
Davidson, M.M.1
Guest, J.M.2
Craw, J.S.3
Hillier, I.H.4
Vincent, M.A.5
-
61
-
-
0029927729
-
-
Cload, S. T.; Liu, D. R.; Pastor, R. M.; Shultz, P. G. J Am Chem Soc 1996, 118, 1787.
-
(1996)
J Am Chem Soc
, vol.118
, pp. 1787
-
-
Cload, S.T.1
Liu, D.R.2
Pastor, R.M.3
Shultz, P.G.4
-
62
-
-
0029897906
-
-
Liu, D. R.; Cload, S. T.; Pastor, R. M.; Shultz, P. G. J Am Chem Soc 1996, 118, 1789.
-
(1996)
J Am Chem Soc
, vol.118
, pp. 1789
-
-
Liu, D.R.1
Cload, S.T.2
Pastor, R.M.3
Shultz, P.G.4
-
63
-
-
0001298143
-
-
Guilford, W. J.; Copley, S. D.; Knowles, S. D. J Am Chem Soc 1987, 109, 5013.
-
(1987)
J Am Chem Soc
, vol.109
, pp. 5013
-
-
Guilford, W.J.1
Copley, S.D.2
Knowles, S.D.3
-
64
-
-
0021102421
-
-
Addadi, L.; Jaffe, E. K.; Knowles, J. R. Biochemistry 1983, 22, 4494.
-
(1983)
Biochemistry
, vol.22
, pp. 4494
-
-
Addadi, L.1
Jaffe, E.K.2
Knowles, J.R.3
-
65
-
-
0025007650
-
-
Gray, J. V.; Eren, D.; Knowles, J. R. Biochemistry 1990, 29, 8872.
-
(1990)
Biochemistry
, vol.29
, pp. 8872
-
-
Gray, J.V.1
Eren, D.2
Knowles, J.R.3
|