-
1
-
-
14644434136
-
-
doi: 10.1007/s00894-003-0156-7
-
Winget P, Horn AHC, Selçuki C, Martin B, Clark T (2003) J Mol Model 9:408-414. doi: 10.1007/s00894-003-0156-7
-
(2003)
J Mol Model
, vol.9
, pp. 408-414
-
-
Winget, P.1
Horn, A.H.C.2
Selçuki, C.3
Martin, B.4
Clark, T.5
-
2
-
-
29244479582
-
-
doi: 10.1007/s00894-005-0236-y
-
Winget P, Clark T (2005) J Mol Model 11:439-456. doi: 10.1007/ s00894-005-0236-y
-
(2005)
J Mol Model
, vol.11
, pp. 439-456
-
-
Winget, P.1
Clark, T.2
-
3
-
-
34547632383
-
-
doi: 10.1007/s00894-007-0214-7
-
Kayi H, Clark T (2007) J Mol Model 13:965-979. doi: 10.1007/ s00894-007-0214-7
-
(2007)
J Mol Model
, vol.13
, pp. 965-979
-
-
Kayi, H.1
Clark, T.2
-
5
-
-
0001242593
-
-
doi: 10.1021/jp994394w
-
Voityuk AA, Rösch N (2000) J Phys Chem A 104:4089-4094. doi: 10.1021/jp994394w
-
(2000)
J Phys Chem A
, vol.104
, pp. 4089-4094
-
-
Voityuk, A.A.1
Rösch, N.2
-
6
-
-
24444468650
-
-
doi: 10.1021/ja00457a004
-
Dewar MJS, Thiel W (1977) J Am Chem Soc 99(15):4899-4907. doi: 10.1021/ ja00457a004
-
(1977)
J Am Chem Soc
, vol.99
, Issue.15
, pp. 4899-4907
-
-
Dewar, M.J.S.1
Thiel, W.2
-
7
-
-
0003396304
-
-
In: Schleyer PvR, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaefer HF III, Schreiner PR (eds) Wiley, Chichester, p 1599
-
Thiel W (1998) In: Schleyer PvR, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaefer HF III, Schreiner PR (eds) Encyclopedia of computational chemistry. Wiley, Chichester, p 1599
-
(1998)
Encyclopedia of Computational Chemistry
-
-
Thiel, W.1
-
8
-
-
84988129057
-
-
doi: 10.1002/jcc.540100208
-
Stewart JJP (1989) J Comput Chem 10:209-220. doi: 10.1002/jcc.540100208
-
(1989)
J Comput Chem
, vol.10
, pp. 209-220
-
-
Stewart, J.J.P.1
-
9
-
-
84988073214
-
-
doi: 10.1002/jcc.540100209
-
Stewart JJP (1989) J Comput Chem 10:221-264. doi: 10.1002/jcc.540100209
-
(1989)
J Comput Chem
, vol.10
, pp. 221-264
-
-
Stewart, J.J.P.1
-
10
-
-
0006686873
-
-
In: Schleyer PVR, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaefer HF III, Schreiner PR (eds) Wiley, Chichester
-
Stewart JJP (1998) In: Schleyer PVR, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaefer HF III, Schreiner PR (eds) Encyclopedia of computational chemistry. Wiley, Chichester, p 2080
-
(1998)
Encyclopedia of Computational Chemistry
, pp. 2080
-
-
Stewart, J.J.P.1
-
11
-
-
0003450764
-
-
Chemistry NIST WebBook Linstrom P, Mallard W, National Institute of Standards and Technology: Gaithersburg MD, 20899, 2003
-
Chemistry NIST WebBook, NIST Standard Reference Database Number 69, (http://webbook.nist.gov/), Linstrom P, Mallard W, National Institute of Standards and Technology: Gaithersburg MD, 20899, 2003
-
NIST Standard Reference Database Number 69
-
-
-
13
-
-
0038626673
-
-
Gaussian Wallingford CT
-
Gaussian 03, Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian, Wallingford CT
-
(2004)
Gaussian 03
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery Jr., J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
Austin, A.J.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.W.45
Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
Salvador, P.49
Dannenberg, J.J.50
Zakrzewski, V.G.51
Dapprich, S.52
Daniels, A.D.53
Strain, M.C.54
Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
Ortiz, J.V.60
Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
Al-Laham, M.A.73
Peng, C.Y.74
Nanayakkara, A.75
Challacombe, M.76
Gill, P.M.W.77
Johnson, B.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
more..
-
15
-
-
33745770836
-
-
doi: 10.1063/1.448799
-
Hay PJ, Wadt WR (1985) J Chem Phys 82(1):270-283. doi: 10.1063/1.448799
-
(1985)
J Chem Phys
, vol.82
, Issue.1
, pp. 270-283
-
-
Hay, P.J.1
Wadt, W.R.2
-
16
-
-
0006073669
-
-
doi: 10.1063/1.448800
-
Hay PJ, Wadt WR (1985) J Chem Phys 82(1):284-298. doi: 10.1063/1.448800
-
(1985)
J Chem Phys
, vol.82
, Issue.1
, pp. 284-298
-
-
Hay, P.J.1
Wadt, W.R.2
-
17
-
-
27344448074
-
-
doi: 10.1063/1.448975
-
Hay PJ, Wadt WR (1985) J Chem Phys 82(1):299-310. doi: 10.1063/1.448975
-
(1985)
J Chem Phys
, vol.82
, Issue.1
, pp. 299-310
-
-
Hay, P.J.1
Wadt, W.R.2
-
19
-
-
4243553426
-
-
doi: 10.1103/PhysRevA.38.3098
-
Becke AD (1988) Phys Rev A 38:3098. doi: 10.1103/PhysRevA.38.3098
-
(1988)
Phys Rev A
, vol.38
, pp. 3098
-
-
Becke, A.D.1
-
21
-
-
0000189651
-
-
doi: 10.1063/1.464913
-
Becke AD (1993) J Chem Phys 98:5648-5652. doi: 10.1063/1.464913
-
(1993)
J Chem Phys
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
22
-
-
0001802479
-
-
doi: 10.1002/9780470143599.ch2
-
Cizek J (1969) Adv Chem Phys 14:35-89. doi: 10.1002/9780470143599.ch2
-
(1969)
Adv Chem Phys
, vol.14
, pp. 35-89
-
-
Cizek, J.1
-
28
-
-
0005867244
-
-
doi: 10.1063/1.1673095
-
Wachters AJH (1970) J Chem Phys 52:1033-1036. doi: 10.1063/1.1673095
-
(1970)
J Chem Phys
, vol.52
, pp. 1033-1036
-
-
Wachters, A.J.H.1
-
29
-
-
10144223417
-
-
doi: 10.1063/1.433731
-
Hay PJ (1977) J Chem Phys 66:4377-4384. doi: 10.1063/1.433731
-
(1977)
J Chem Phys
, vol.66
, pp. 4377-4384
-
-
Hay, P.J.1
-
32
-
-
34547634523
-
-
Universität Erlangen-Nürnberg, Erlangen
-
Clark T, Alex A, Beck B, Chandrasekhar J, Gedeck P, Horn AHC, Hutter M, Martin B, Rauhut G, Sauer W, Schindler T, Steinke T (2005) Computer-Chemie-Centrum. Universität Erlangen-Nürnberg, Erlangen
-
(2005)
Computer-Chemie-Centrum
-
-
Clark, T.1
Alex, A.2
Beck, B.3
Chandrasekhar, J.4
Gedeck, P.5
Horn, A.H.C.6
Hutter, M.7
Martin, B.8
Rauhut, G.9
Sauer, W.10
Schindler, T.11
Steinke, T.12
-
35
-
-
35448937584
-
-
doi: 10.1007/s00894-007-0233-4
-
Stewart JJP (2007) J Mol Model 13:1173-1213. doi: 10.1007/ s00894-007-0233-4
-
(2007)
J Mol Model
, vol.13
, pp. 1173-1213
-
-
Stewart, J.J.P.1
-
36
-
-
23844481506
-
-
Erratum: (2007). Theor Chem Acc 117:461-465. doi: 10.1007/ s00214-006-0167-4
-
Horn AHC, Lin J-H, Clark T (2005) Theor Chem Acc 114:159-168 Erratum: (2007). Theor Chem Acc 117:461-465. doi: 10.1007/s00214-006-0167-4
-
(2005)
Theor Chem Acc
, vol.114
, pp. 159-168
-
-
Horn, A.H.C.1
Lin, J.-H.2
Clark, T.3
|