-
3
-
-
84986513644
-
-
Field, M. J.; Bash, P. A.; Karplus, M. J. Comput. Chem. 1990, 11, 700
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 700
-
-
Field, M.J.1
Bash, P.A.2
Karplus, M.3
-
6
-
-
84962477148
-
Structure/Function Correlations of Proteins using MM, QM/MM, and Related Approaches: Methods, Concepts, Pitfalls, and Current Progress
-
Academic Press: New York
-
Shurki, A.; Warshel, A.; Valerie, D. Structure/Function Correlations of Proteins using MM, QM/MM, and Related Approaches: Methods, Concepts, Pitfalls, and Current Progress. In Advances in Protein Chemistry; Academic Press: New York, 2003; Vol. 66, pp 249.
-
(2003)
Advances in Protein Chemistry
, vol.66
, pp. 249
-
-
Shurki, A.1
Warshel, A.2
Valerie, D.3
-
8
-
-
58149290224
-
Hybrid Methods: ONIOM(QM:MM) and QM/MM
-
Elsevier: New York
-
Vreven, T.; Morokuma, K.; David, C. S. Hybrid Methods: ONIOM(QM:MM) and QM/MM. In Annual Reports in Computational Chemistry; Elsevier: New York, 2006; Vol. 2, p 35.
-
(2006)
Annual Reports in Computational Chemistry
, vol.2
, pp. 35
-
-
Vreven, T.1
Morokuma, K.2
David, C.S.3
-
9
-
-
60349127442
-
-
Senn, H. M.; Thiel, W. Angew. Chem., Int. Ed. 2009, 48, 1198
-
(2009)
Angew. Chem., Int. Ed.
, vol.48
, pp. 1198
-
-
Senn, H.M.1
Thiel, W.2
-
10
-
-
0000339640
-
-
Fogarasi, G.; Zhou, X. F.; Taylor, P. W.; Pulay, P. J. Am. Chem. Soc. 1992, 114, 8191
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 8191
-
-
Fogarasi, G.1
Zhou, X.F.2
Taylor, P.W.3
Pulay, P.4
-
12
-
-
2442481958
-
-
Peng, C. Y.; Ayala, P. Y.; Schlegel, H. B.; Frisch, M. J. J. Comput. Chem. 1996, 17, 49
-
(1996)
J. Comput. Chem.
, vol.17
, pp. 49
-
-
Peng, C.Y.1
Ayala, P.Y.2
Schlegel, H.B.3
Frisch, M.J.4
-
13
-
-
78149425464
-
-
Liang, W.; Wang, H.; Hung, J.; Li, X.; Frisch, M. J. J. Chem. Theory Comput. 2010, 6, 2034
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 2034
-
-
Liang, W.1
Wang, H.2
Hung, J.3
Li, X.4
Frisch, M.J.5
-
15
-
-
0001519072
-
-
Humbel, S.; Sieber, S.; Morokuma, K. J. Chem. Phys. 1996, 105, 1959
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 1959
-
-
Humbel, S.1
Sieber, S.2
Morokuma, K.3
-
16
-
-
0001242209
-
-
Svensson, M.; Humbel, S.; Morokuma, K. J. Chem. Phys. 1996, 105, 3654
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 3654
-
-
Svensson, M.1
Humbel, S.2
Morokuma, K.3
-
17
-
-
0033515394
-
-
Dapprich, S.; Komromi, I. n.; Byun, K. S.; Morokuma, K.; Frisch, M. J. J. Mol. Struct. THEOCHEM 1999, 461-462, 1
-
(1999)
J. Mol. Struct. THEOCHEM
, vol.461-462
, pp. 1
-
-
Dapprich, S.1
Komromi, I.N.2
Byun, K.S.3
Morokuma, K.4
Frisch, M.J.5
-
18
-
-
33746381417
-
-
Vreven, T.; Byun, K. S.; Komáromi, I.; Dapprich, S.; Montgomery, J. A.; Morokuma, K.; Frisch, M. J. J. Chem. Theory Comput. 2006, 2, 815
-
(2006)
J. Chem. Theory Comput.
, vol.2
, pp. 815
-
-
Vreven, T.1
Byun, K.S.2
Komáromi, I.3
Dapprich, S.4
Montgomery, J.A.5
Morokuma, K.6
Frisch, M.J.7
-
19
-
-
0037473497
-
-
Vreven, T.; Morokuma, K.; Farkas, d.; Schlegel, H. B.; Frisch, M. J. J. Comput. Chem. 2003, 24, 760
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 760
-
-
Vreven, T.1
Morokuma, K.2
Farkas, D.3
Schlegel, H.B.4
Frisch, M.J.5
-
20
-
-
33746382178
-
-
Vreven, T.; Frisch, M. J.; Kudin, K. N.; Schlegel, H. B.; Morokuma, K. Mol. Phys. 2006, 104, 701
-
(2006)
Mol. Phys.
, vol.104
, pp. 701
-
-
Vreven, T.1
Frisch, M.J.2
Kudin, K.N.3
Schlegel, H.B.4
Morokuma, K.5
-
25
-
-
0037088353
-
-
Kudin, K. N.; Scuseria, G. E.; Cancès, E. J. Chem. Phys. 2002, 116, 8255
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 8255
-
-
Kudin, K.N.1
Scuseria, G.E.2
Cancès, E.3
-
28
-
-
0039047376
-
-
Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52
-
(1985)
J. Phys. Chem.
, vol.89
, pp. 52
-
-
Banerjee, A.1
Adams, N.2
Simons, J.3
Shepard, R.4
-
35
-
-
0002146543
-
Geometry optimization on potential energy surfaces
-
World Scientific: Singapore
-
Schlegel, H. B.; Yarkony, D. R. Geometry optimization on potential energy surfaces. Modern Electronic Structure Theory; World Scientific: Singapore, 1995; p 459.
-
(1995)
Modern Electronic Structure Theory
, pp. 459
-
-
Schlegel, H.B.1
Yarkony, D.R.2
-
36
-
-
0000036824
-
Geometry optimization
-
Wiley: Chichester
-
Schlegel, H. B.; Schleyer, P. v. R.; Allinger, N. L.; Kollman, P. A.; Clark, T.; Schaefer, H. F., III; Gasteiger, J.; Schreiner, P. R. Geometry optimization. In Encyclopedia of Computational Chemistry; Wiley: Chichester, 1998; Vol. 2, pp 1136.
-
(1998)
Encyclopedia of Computational Chemistry
, vol.2
, pp. 1136
-
-
Schlegel, H.B.1
Schleyer, V.P.R.2
Allinger, N.L.3
Kollman, P.A.4
Clark, T.5
Iii, F.S.H.6
Gasteiger, J.7
Schreiner, P.R.8
-
44
-
-
33747585669
-
-
Gaussian, Inc.: Wallingford, CT.
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Parandekar, P. V.; Mayhall, N. J.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian Development Version H.09+; Gaussian, Inc.: Wallingford, CT, 2010.
-
(2010)
Gaussian Development Version H.09+
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
Nakatsuji, H.11
Caricato, M.12
Li, X.13
Hratchian, H.P.14
Izmaylov, A.F.15
Bloino, J.16
Zheng, G.17
Sonnenberg, J.L.18
Hada, M.19
Ehara, M.20
Toyota, K.21
Fukuda, R.22
Hasegawa, J.23
Ishida, M.24
Nakajima, T.25
Honda, Y.26
Kitao, O.27
Nakai, H.28
Vreven, T.29
Montgomery, J.A.30
Peralta, J.E.31
Ogliaro, F.32
Bearpark, M.33
Heyd, J.J.34
Brothers, E.35
Kudin, K.N.36
Staroverov, V.N.37
Kobayashi, R.38
Normand, J.39
Raghavachari, K.40
Rendell, A.41
Burant, J.C.42
Iyengar, S.S.43
Tomasi, J.44
Cossi, M.45
Rega, N.46
Millam, J.M.47
Klene, M.48
Knox, J.E.49
Cross, J.B.50
Bakken, V.51
Adamo, C.52
Jaramillo, J.53
Gomperts, R.54
Stratmann, R.E.55
Yazyev, O.56
Austin, A.J.57
Cammi, R.58
Pomelli, C.59
Ochterski, J.W.60
Martin, R.L.61
Morokuma, K.62
Zakrzewski, V.G.63
Voth, G.A.64
Salvador, P.65
Dannenberg, J.J.66
Dapprich, S.67
Parandekar, P.V.68
Mayhall, N.J.69
Daniels, A.D.70
Farkas, O.71
Foresman, J.B.72
Ortiz, J.V.73
Cioslowski, J.74
Fox, D.J.75
more..
-
45
-
-
0029011701
-
-
Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 5179
-
-
Cornell, W.D.1
Cieplak, P.2
Bayly, C.I.3
Gould, I.R.4
Merz, K.M.5
Ferguson, D.M.6
Spellmeyer, D.C.7
Fox, T.8
Caldwell, J.W.9
Kollman, P.A.10
|