SCOPUS 정보 검색 플랫폼

ChemPhysChem

Volumn 6, Issue 9, 2005, Pages 1853-1865

Generalized hybrid-orbital method for combining density functional theory with molecular mechanicals

(3) Pu, Jingzhi a Gao, Jiali a Truhlar, Donald G a

a University of Minnesota (United States)

Author keywords

Density functional calculations; Molecular mechanics; Molecular modeling; Quantum mechanics; Theoretical chemistry

Indexed keywords

AMINES; AMINO ACIDS; ATOMS; CALCULATIONS; CHARGE DENSITY; MECHANICS; MOLECULAR MECHANICS; MOLECULAR MODELING; MOLECULAR PHYSICS; QUANTUM CHEMISTRY; QUANTUM THEORY;

AB - INITIO HARTREE-FOCK; DENSITY FUNCTIONAL THEORY IN THE GENERALIZED GRADIENT APPROXIMATION; DENSITY FUNCTIONAL TIGHT BINDINGS; ELECTRON CORRELATION EFFECT; GENERALIZED GRADIENT APPROACHES; GENERALIZED HYBRID ORBITALS; HYBRID DENSITY FUNCTIONAL THEORY; THEORETICAL CHEMISTRY;

DENSITY FUNCTIONAL THEORY;

EID: 24944450993 PISSN: 14394235 EISSN: None Source Type: Journal
DOI: 10.1002/cphc.200400602 Document Type: Article

Times cited : (65)

References (97)

1
- 84962367344
- J. Gao, Rev. Comp. Chem. 1996, 7, 119-185.
- (1996) Rev. Comp. Chem. , vol.7 , pp. 119-185
- Gao, J.¹

2
- 24944585154
- American Chemical Society, Washington DC
- Combined Quantum Mechanical and Molecular Mechanical Methods: ACS Symp. Ser. 712 (Eds.: J. Gao, M. Thompson), American Chemical Society, Washington DC, 1998.
- (1998) Combined Quantum Mechanical and Molecular Mechanical Methods: ACS Symp. Ser. 712
- Gao, J.¹ Thompson, M.²

3
- 84988053595
- U. C. Singh, P. A. Kollman, J. Comput. Chem. 1986, 7, 718-730.
- (1986) J. Comput. Chem. , vol.7 , pp. 718-730
- Singh, U.C.¹ Kollman, P.A.²

4
- 84986513644
- M. J. Field, P. A. Bash, M. Karplus, J. Comput. Chem. 1990, 11, 700-733.
- (1990) J. Comput. Chem. , vol.11 , pp. 700-733
- Field, M.J.¹ Bash, P.A.² Karplus, M.³

5
- 84986533284
- G. G. Ferenczy, J.-L. Rivail, P. R. Surjan, G. Naray-Szabo, J. Comput. Chem. 1992, 13, 830-837.
- (1992) J. Comput. Chem. , vol.13 , pp. 830-837
- Ferenczy, G.G.¹ Rivail, J.-L.² Surjan, P.R.³ Naray-Szabo, G.⁴

6
- 4243810035
- J. Aaqvist, A. Warshel, Chem. Rev. 1993, 93, 2523-2544.
- (1993) Chem. Rev. , vol.93 , pp. 2523-2544
- Aaqvist, J.¹ Warshel, A.²

7
- 84986492373
- V. Théry, D. Rinaldi, J.-L. Rivail, B. Maigret, G. G. Ferenczy, J. Comput. Chem. 1994, 15, 269-282.
- (1994) J. Comput. Chem. , vol.15 , pp. 269-282
- Théry, V.¹ Rinaldi, D.² Rivail, J.-L.³ Maigret, B.⁴ Ferenczy, G.G.⁵

8
- 0345713551
- D. Bakowies, W. Thiel, J. Phys. Chem. 1996, 100, 10580-10594.
- (1996) J. Phys. Chem. , vol.100 , pp. 10580-10594
- Bakowies, D.¹ Thiel, W.²

9
- 31144441067
- M. Svensson, S. Humbel, R. D. J. Froese, T. Matsubara, S. Sieber, K. Morokuma, J. Phys. Chem. 1996, 100, 19357-19363.
- (1996) J. Phys. Chem. , vol.100 , pp. 19357-19363
- Svensson, M.¹ Humbel, S.² Froese, R.D.J.³ Matsubara, T.⁴ Sieber, S.⁵ Morokuma, K.⁶

10
- 0000049872
- K. P. Eurenius, D. C. Chatfield, B. R. Brooks, M. Hodoscek, Int. J. Quantum Chem. 1996, 60, 1189-1200.
- (1996) Int. J. Quantum Chem. , vol.60 , pp. 1189-1200
- Eurenius, K.P.¹ Chatfield, D.C.² Brooks, B.R.³ Hodoscek, M.⁴

11
- 0001104764
- P. L. Cummins, J. E. Gready, J. Comput. Chem. 1997, 18, 1496-1512.
- (1997) J. Comput. Chem. , vol.18 , pp. 1496-1512
- Cummins, P.L.¹ Gready, J.E.²

12
- 0001582558
- Y. Zhang, T.-S. Lee, W. Yang, J. Chem. Phys. 1999, 110, 46-54.
- (1999) J. Chem. Phys. , vol.110 , pp. 46-54
- Zhang, Y.¹ Lee, T.-S.² Yang, W.³

13
- 0001420061
- D. M. Philipp, R. A. Friesner, J. Comput. Chem. 1999, 20, 1468-1494.
- (1999) J. Comput. Chem. , vol.20 , pp. 1468-1494
- Philipp, D.M.¹ Friesner, R.A.²

14
- 0000218385
- P. D. Lyne, M. Hodoscek, M. Karplus, J. Phys. Chem. A 1999, 103, 3462-3471.
- (1999) J. Phys. Chem. A , vol.103 , pp. 3462-3471
- Lyne, P.D.¹ Hodoscek, M.² Karplus, M.³

15
- 0001224859
- A. H. deVries, P. Sherwood, S. J. Collins, A. M. Rigby, M. Rigutto, G. J. Kramer, J. Phys. Chem. B 1999, 103, 6133-6141.
- (1999) J. Phys. Chem. B , vol.103 , pp. 6133-6141
- DeVries, A.H.¹ Sherwood, P.² Collins, S.J.³ Rigby, A.M.⁴ Rigutto, M.⁵ Kramer, G.J.⁶

16
- 0000473603
- I. Antes, W. Thiel, J. Phys. Chem. A 1999, 103, 9290-9295.
- (1999) J. Phys. Chem. A , vol.103 , pp. 9290-9295
- Antes, I.¹ Thiel, W.²

17
- 0000928098
- M. Eichinger, P. Tavan, J. Hutter, M. Parrinello, J. Chem. Phys. 1999, 110, 10 452-10 467.
- (1999) J. Chem. Phys. , vol.110 , pp. 10452-10467
- Eichinger, M.¹ Tavan, P.² Hutter, J.³ Parrinello, M.⁴

18
- 0041468782
- T. Vreven, K. Morokuma, J. Comput. Chem. 2000, 21, 1419-1432.
- (2000) J. Comput. Chem. , vol.21 , pp. 1419-1432
- Vreven, T.¹ Morokuma, K.²

19
- 0001664117
- R. J. Hall, S. A. Hindle, N. A. Burton, I. H. Hillier, J. Comput. Chem. 2000, 21, 1433-1441.
- (2000) J. Comput. Chem. , vol.21 , pp. 1433-1441
- Hall, R.J.¹ Hindle, S.A.² Burton, N.A.³ Hillier, I.H.⁴

20
- 0001664118
- R. B. Murphy, D. M. Philipp, R. A. Friesner, J. Comput. Chem. 2000, 21, 1442-1457.
- (2000) J. Comput. Chem. , vol.21 , pp. 1442-1457
- Murphy, R.B.¹ Philipp, D.M.² Friesner, R.A.³

21
- 0000342940
- Y. Mo, J. Gao, J. Comput. Chem. 2000, 21, 1458-1496.
- (2000) J. Comput. Chem. , vol.21 , pp. 1458-1496
- Mo, Y.¹ Gao, J.²

22
- 0001469392
- J. Sauer, M. Sierka, J. Comput. Chem. 2000, 21, 1470-1493.
- (2000) J. Comput. Chem. , vol.21 , pp. 1470-1493
- Sauer, J.¹ Sierka, M.²

23
- 0001763714
- N. Reuter, A. Dejaegere, B. Maigret, M. Karplus, J. Phys. Chem. A 2000, 104, 1720-1735.
- (2000) J. Phys. Chem. A , vol.104 , pp. 1720-1735
- Reuter, N.¹ Dejaegere, A.² Maigret, B.³ Karplus, M.⁴

24
- 0037197652
- N. Ferre, X. Assfeld, J.-L. Rivail, J. Comput. Chem. 2002, 23, 610-624.
- (2002) J. Comput. Chem. , vol.23 , pp. 610-624
- Ferre, N.¹ Assfeld, X.² Rivail, J.-L.³

25
- 0037042635
- G. Dilabio, M. M. Hurley, P. A. Christiansen, J. Chem. Phys. 2002, 116, 9578-9584.
- (2002) J. Chem. Phys. , vol.116 , pp. 9578-9584
- Dilabio, G.¹ Hurley, M.M.² Christiansen, P.A.³

26
- 0037115887
- D. Das, K. P. Eurenius, E. M. Billings, P. Sherwood, D. C. Chatfield, M. Hodoscek, B. R. Brooks J. Chem. Phys. 2002, 117, 10534-10547.
- (2002) J. Chem. Phys. , vol.117 , pp. 10534-10547
- Das, D.¹ Eurenius, K.P.² Billings, E.M.³ Sherwood, P.⁴ Chatfield, D.C.⁵ Hodoscek, M.⁶ Brooks, B.R.⁷

27
- 0037291485
- P. Amara, M. J. Field, Theor. Chem. Acc. 2003, 109, 43-52.
- (2003) Theor. Chem. Acc. , vol.109 , pp. 43-52
- Amara, P.¹ Field, M.J.²

28
- 0345276570
- U. F. Röhrig, I. Frank, J. Hutter, A. Laio, J. VondeVondele, U. Rothlisberger, ChemPhysChem 2003, 4, 1177-1182.
- (2003) ChemPhysChem , vol.4 , pp. 1177-1182
- Röhrig, U.F.¹ Frank, I.² Hutter, J.³ Laio, A.⁴ Vondevondele, J.⁵ Rothlisberger, U.⁶

29
- 0037431236
- J. Kongsted, A. Osted, K. V. Mikkelsen, O. Christiansen, J. Phys. Chem. A 2003, 107, 2578-2588.
- (2003) J. Phys. Chem. A , vol.107 , pp. 2578-2588
- Kongsted, J.¹ Osted, A.² Mikkelsen, K.V.³ Christiansen, O.⁴

30
- 3042554016
- A. Laio, F. L. Gervasio, J. VondeVondele, M. Sulpizi, U. Rothlisberger, J. Phys. Chem. B 2004, 108, 7963-7968.
- (2004) J. Phys. Chem. B , vol.108 , pp. 7963-7968
- Laio, A.¹ Gervasio, F.L.² VondeVondele, J.³ Sulpizi, M.⁴ Rothlisberger, U.⁵

31
- 0000411659
- J. Gao, P. Amara, C. Alhambra, M. J. Field, J. Phys. Chem. A 1998, 102, 4714-4721.
- (1998) J. Phys. Chem. A , vol.102 , pp. 4714-4721
- Gao, J.¹ Amara, P.² Alhambra, C.³ Field, M.J.⁴

32
- 0034375393
- P. Amara, M. J. Field, C. Alhambra, J. Gao, Theor. Chem. Acc. 2000, 104, 336-343.
- (2000) Theor. Chem. Acc. , vol.104 , pp. 336-343
- Amara, P.¹ Field, M.J.² Alhambra, C.³ Gao, J.⁴

33
- 2442538904
- M. Garcia-Viloca, J. Gao, Theor. Chem. Acc. 2004, 111, 280-286.
- (2004) Theor. Chem. Acc. , vol.111 , pp. 280-286
- Garcia-Viloca, M.¹ Gao, J.²

34
- 0442279531
- J. Pu, J. Gao, D. G. Truhlar, J. Phys. Chem. A 2004, 108, 632-650.
- (2004) J. Phys. Chem. A , vol.108 , pp. 632-650
- Pu, J.¹ Gao, J.² Truhlar, D.G.³

35
- 3142766126
- J. Pu, J. Gao, D. G. Truhlar, J. Phys. Chem. A 2004, 108, 5454-5463.
- (2004) J. Phys. Chem. A , vol.108 , pp. 5454-5463
- Pu, J.¹ Gao, J.² Truhlar, D.G.³

36
- 18844410543
- H. Lin, D. G. Truhlar, J. Phys. Chem. A 2005, 109, 3991-4004.
- (2005) J. Phys. Chem. A , vol.109 , pp. 3991-4004
- Lin, H.¹ Truhlar, D.G.²

37
- 0042113153
- W. Kohn, L. J. Sham, Phys. Rev. A 1965, 140, 1133-1138.
- (1965) Phys. Rev. A , vol.140 , pp. 1133-1138
- Kohn, W.¹ Sham, L.J.²

38
- 0030218597
- W. Kohn, A. D. Becke, R. G. Parr, J. Phys. Chem. 1996, 100, 12 974-12 980.
- (1996) J. Phys. Chem. , vol.100 , pp. 12974-12980
- Kohn, W.¹ Becke, A.D.² Parr, R.G.³

39
- 0001458468
- R. V. Stanton, D. S. Hartsough, K. M. Merz, Jr., J. Phys. Chem. 1993, 97, 11868-11870.
- (1993) J. Phys. Chem. , vol.97 , pp. 11868-11870
- Stanton, R.V.¹ Hartsough, D.S.² Merz Jr., K.M.³

40
- 0000523140
- D. Wei, D. R. Salahub, Chem. Phys. Lett. 1994, 224, 291-296.
- (1994) Chem. Phys. Lett. , vol.224 , pp. 291-296
- Wei, D.¹ Salahub, D.R.²

41
- 0030573150
- X. Assfeld, J.-L. Rivail, Chem. Phys. Lett. 1996, 263, 100-106.
- (1996) Chem. Phys. Lett. , vol.263 , pp. 100-106
- Assfeld, X.¹ Rivail, J.-L.²

42
- 0030758236
- X. P. Long, J. B. Nicholas, M. F. Guest, R. L. Ornstein, J. Mol. Struct. 1997, 412, 121-133.
- (1997) J. Mol. Struct. , vol.412 , pp. 121-133
- Long, X.P.¹ Nicholas, J.B.² Guest, M.F.³ Ornstein, R.L.⁴

43
- 33748488437
- U. Eichler, C. M. Kolmel, J. Sauer, J. Comput. Chem. 1997, 18, 463-477.
- (1997) J. Comput. Chem. , vol.18 , pp. 463-477
- Eichler, U.¹ Kolmel, C.M.² Sauer, J.³

44
- 0037869919
- I. Tunon, M. T. C. Martins-Costa, C. Millot, M. F. Ruiz-Lopez, J. Chem. Phys. 1997, 106, 3633-3642.
- (1997) J. Chem. Phys. , vol.106 , pp. 3633-3642
- Tunon, I.¹ Martins-Costa, M.T.C.² Millot, C.³ Ruiz-Lopez, M.F.⁴

45
- 0031549622
- T. K. Woo, P. M. Margl, P. E. Blochl, T. Ziegler, J. Phys. Chem. B 1997, 101, 7877-7880.
- (1997) J. Phys. Chem. B , vol.101 , pp. 7877-7880
- Woo, T.K.¹ Margl, P.M.² Blochl, P.E.³ Ziegler, T.⁴

46
- 0032558110
- V. Barone, A. Bencini, M. Cossi, A. D. Matteo, M. Mattesini, F. Totti, J. Am. Chem. Soc. 1998, 120, 7069-7078.
- (1998) J. Am. Chem. Soc. , vol.120 , pp. 7069-7078
- Barone, V.¹ Bencini, A.² Cossi, M.³ Matteo, A.D.⁴ Mattesini, M.⁵ Totti, F.⁶

47
- 0033550503
- A. C. Cooper, E. Clot, J. C. Huffman, W. E. Streib, F. Maseras, O. Eisenstein, K. G. Caulton, J. Am. Chem. Soc. 1999, 121, 97-106.
- (1999) J. Am. Chem. Soc. , vol.121 , pp. 97-106
- Cooper, A.C.¹ Clot, E.² Huffman, J.C.³ Streib, W.E.⁴ Maseras, F.⁵ Eisenstein, O.⁶ Caulton, K.G.⁷

48
- 0032897320
- W.-G. Han, E. Tajkhorshid, S. Suhai, J. Biomol. Struct. Dyn. 1999, 16, 1019-1032.
- (1999) J. Biomol. Struct. Dyn. , vol.16 , pp. 1019-1032
- Han, W.-G.¹ Tajkhorshid, E.² Suhai, S.³

49
- 0035625887
- R. M. Nicoll, S. A. Hindle, G. MacKenzie, I. H. Hillier, N. A. Burton, Theor. Chem. Acc. 2001, 106, 105-112.
- (2001) Theor. Chem. Acc. , vol.106 , pp. 105-112
- Nicoll, R.M.¹ Hindle, S.A.² MacKenzie, G.³ Hillier, I.H.⁴ Burton, N.A.⁵

50
- 0001208772
- S. A. Decker, T. R. Cundari, J. Organomet. Chem. 2001, 635, 132-141.
- (2001) J. Organomet. Chem. , vol.635 , pp. 132-141
- Decker, S.A.¹ Cundari, T.R.²

51
- 0035497177
- A. Magistrato, P. S. Pregosin, A. Albinati, U. Rothlisberger, Organometallics 2001, 20, 4178-4184.
- (2001) Organometallics , vol.20 , pp. 4178-4184
- Magistrato, A.¹ Pregosin, P.S.² Albinati, A.³ Rothlisberger, U.⁴

52
- 0034812120
- J. J. Carbo, F. Maseras, C. Bo, P. W. N. M. van Leeuwen, J. Am. Chem. Soc. 2001, 123, 7630-7637.
- (2001) J. Am. Chem. Soc. , vol.123 , pp. 7630-7637
- Carbo, J.J.¹ Maseras, F.² Bo, C.³ Van Leeuwen, P.W.N.M.⁴

53
- 0001491955
- J. Gao, Acc. Chem. Res. 1996, 29, 298-305.
- (1996) Acc. Chem. Res. , vol.29 , pp. 298-305
- Gao, J.¹

54
- 7444257941
- L. Walewski, P. Bala, M. Elstner, Th. Frauenheim, B. Lesyng, Chem. Phys. Lett. 2004, 397, 451-458.
- (2004) Chem. Phys. Lett. , vol.397 , pp. 451-458
- Walewski, L.¹ Bala, P.² Elstner, M.³ Frauenheim, T.⁴ Lesyng, B.⁵

55
- 0032711930
- G. Monard, K. M. Merz, Jr., Acc. Chem. Res. 1999, 32, 904-911.
- (1999) Acc. Chem. Res. , vol.32 , pp. 904-911
- Monard, G.¹ Merz Jr., K.M.²

56
- 0035155864
- P. A. Kollman, B. Kuhn, O. Donini, M. Perakyla, R. Stanton, D. Bakowies, Acc. Chem. Res. 2001, 34, 72-79.
- (2001) Acc. Chem. Res. , vol.34 , pp. 72-79
- Kollman, P.A.¹ Kuhn, B.² Donini, O.³ Perakyla, M.⁴ Stanton, R.⁵ Bakowies, D.⁶

57
- 0036285978
- A. Warshel, Acc. Chem. Res. 2002, 35, 385-395.
- (2002) Acc. Chem. Res. , vol.35 , pp. 385-395
- Warshel, A.¹

58
- 0036282937
- D. G. Truhlar, J. Gao, C. Alhambra, M. Garcia-Viloca, J. Corchado, M. L. Sanchez, J. Villa, Acc. Chem. Res. 2002, 35, 341-349.
- (2002) Acc. Chem. Res. , vol.35 , pp. 341-349
- Truhlar, D.G.¹ Gao, J.² Alhambra, C.³ Garcia-Viloca, M.⁴ Corchado, J.⁵ Sanchez, M.L.⁶ Villa, J.⁷

59
- 0036286854
- P. Carloni, U. Rothlisberger, M. Parrinello, Acc. Chem. Res. 2002, 35, 455-464.
- (2002) Acc. Chem. Res. , vol.35 , pp. 455-464
- Carloni, P.¹ Rothlisberger, U.² Parrinello, M.³

60
- 3442900466
- H. Lin, J. C. Schoeneboom, S. Cohen, S. S. Shaik, W. Thiel, J. Phys. Chem. B 2004, 108, 10083-10088.
- (2004) J. Phys. Chem. B , vol.108 , pp. 10083-10088
- Lin, H.¹ Schoeneboom, J.C.² Cohen, S.³ Shaik, S.S.⁴ Thiel, W.⁵

61
- 0242391123
- P. Sherwood, A. H. de Vries, M. F. Guest, G. Schreckenbach, C. R. A. Catlow, S. A. French, A. A. Sokol, S. T. Bromley, W. Thiel, A. J. Turner, S. Billeter, F. Terstegen, S. Thiel, J. Kendrick, S. C. Rogers, J. Casci, M. Watson, F. King, E. Karlsen, M. Sjøvoll, A. Fahim, A. Schäfer, C. Lennartz, THEOCHEM 2003, 632, 1-28.
- (2003) Theochem , vol.632 , pp. 1-28
- Sherwood, P.¹ De Vries, A.H.² Guest, M.F.³ Schreckenbach, G.⁴ Catlow, C.R.A.⁵ French, S.A.⁶ Sokol, A.A.⁷ Bromley, S.T.⁸ Thiel, W.⁹ Turner, A.J.¹⁰ Billeter, S.¹¹ Terstegen, F.¹² Thiel, S.¹³ Kendrick, J.¹⁴ Rogers, S.C.¹⁵ Casci, J.¹⁶ Watson, M.¹⁷ King, F.¹⁸ Karlsen, E.¹⁹ Sjøvoll, M.²⁰ more..

62
- 0242642892
- N. Ferré, X. Assfeld, THEOCHEM 2003, 632, 83-90.
- (2003) Theochem , vol.632 , pp. 83-90
- Ferré, N.¹ Assfeld, X.²

63
- 10644250257
- P. Hohenberg, W. Kohn, Phys. Rev. B 1964, 136, 864-871.
- (1964) Phys. Rev. B , vol.136 , pp. 864-871
- Hohenberg, P.¹ Kohn, W.²

64
- 0000216001
- S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 1980, 58, 1200-1211.
- (1980) Can. J. Phys. , vol.58 , pp. 1200-1211
- Vosko, S.H.¹ Wilk, L.² Nusair, M.³

65
- 0039892284
- A. D. Becke, J. Chem. Phys. 1986, 84, 4524-4529.
- (1986) J. Chem. Phys. , vol.84 , pp. 4524-4529
- Becke, A.D.¹

66
- 18144378706
- J. P. Perdew, Y. Wang, Phys. Rev. B 1986, 33, 8800-8802.
- (1986) Phys. Rev. B , vol.33 , pp. 8800-8802
- Perdew, J.P.¹ Wang, Y.²

67
- 0002851019
- (Eds.: P. Ziesche, H. Eschrig), Akademie Verlag, Berlin
- J. P. Perdew in Electronic Structure of Solids '91 (Eds.: P. Ziesche, H. Eschrig), Akademie Verlag, Berlin, 1991, pp. 11-20.
- (1991) Electronic Structure of Solids '91 , pp. 11-20
- Perdew, J.P.¹

68
- 23244460838
- erratum: 1993, 48, 4978
- J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, C Fiolhais, Phys. Rev. B 1992, 46, 6671-6687; erratum: 1993, 48, 4978.
- (1992) Phys. Rev. B , vol.46 , pp. 6671-6687
- Perdew, J.P.¹ Chevary, J.A.² Vosko, S.H.³ Jackson, K.A.⁴ Pederson, M.R.⁵ Singh, D.J.⁶ Fiolhais, C.⁷

69
- 2842565972
- erratum: 1998, 57, 14999
- J. P. Perdew, K. Burke, Y. Wang, Phys. Rev. B. 1996, 54, 16533-16539; erratum: 1998, 57, 14999.
- (1996) Phys. Rev. B. , vol.54 , pp. 16533-16539
- Perdew, J.P.¹ Burke, K.² Wang, Y.³

70
- 0000189651
- A. D. Becke, J. Chem. Phys. 1993, 98, 5648-5652.
- (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
- Becke, A.D.¹

71
- 33751157732
- P. J. Stephens, F. J. Devlin, C. F. Chabalowski, M. J. Frisch, J. Phys. Chem. 1994, 98, 11623-11627.
- (1994) J. Phys. Chem. , vol.98 , pp. 11623-11627
- Stephens, P.J.¹ Devlin, F.J.² Chabalowski, C.F.³ Frisch, M.J.⁴

72
- 11244326290
- C. Adamo, V. Barone, J. Chem. Phys. 1998, 108, 664-675.
- (1998) J. Chem. Phys. , vol.108 , pp. 664-675
- Adamo, C.¹ Barone, V.²

73
- 0033731344
- B. J. Lynch, P. L. Fast, M. Harris, D. G. Truhlar, J. Phys. Chem. 2000, 104, 4811-4815.
- (2000) J. Phys. Chem. , vol.104 , pp. 4811-4815
- Lynch, B.J.¹ Fast, P.L.² Harris, M.³ Truhlar, D.G.⁴

74
- 0001475454
- C. Adamo, V. Barone, J. Chem. Phys. 1999, 110, 6158-6170.
- (1999) J. Chem. Phys. , vol.110 , pp. 6158-6170
- Adamo, C.¹ Barone, V.²

75
- 1542405228
- Y. Zhao, J. Pu, B. J. Lynch, D. G. Truhlar, Phys. Chem. Chem. Phys. 2004, 6, 673-676.
- (2004) Phys. Chem. Chem. Phys. , vol.6 , pp. 673-676
- Zhao, Y.¹ Pu, J.² Lynch, B.J.³ Truhlar, D.G.⁴

76
- 2342430096
- Y. Zhao, B. J. Lynch, D. G. Truhlar, J. Phys. Chem. A 2004, 108, 2715-2719.
- (2004) J. Phys. Chem. A , vol.108 , pp. 2715-2719
- Zhao, Y.¹ Lynch, B.J.² Truhlar, D.G.³

77
- 11744283687
- W. J. Hehre, R. F. Stewart, J. A. Pople, J. Chem. Phys. 1969, 51, 2657-2664.
- (1969) J. Chem. Phys. , vol.51 , pp. 2657-2664
- Hehre, W.J.¹ Stewart, R.F.² Pople, J.A.³

78
- 84873055189
- Wiley, New York
- W. J. Hehre, L. Radom, P. v. R. Schleyer, J. A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.
- (1986) Ab Initio Molecular Orbital Theory
- Hehre, W.J.¹ Radom, L.² Schleyer, P.V.R.³ Pople, J.A.⁴

79
- 0041784950
- A. D. MacKerell, Jr., D. Bashford, M. Bellott, R. L. Dunbrack, Jr., J. D. Evanseck, M. J. Field, S. Fischer, J. Gao, H. Guo, S. Ha, D. Joseph-McCarty, L. Kuchnir, K. Kuczera, F. T. K. Lau, C. Mattos, S. Michnick, T. Ngo, D. T. Nguyen, B. Prodhom, W. E. Reiher III, B. Roux, M. Schlenkrich, J. C. Smith, R. Stote, J. Straub, M. Watanabe, J. Wiorkiewicz-Kuczera, D. Yin, M. Karplus, J. Phys. Chem. B 1998, 102, 3586-3616.
- (1998) J. Phys. Chem. B , vol.102 , pp. 3586-3616
- MacKerell Jr., A.D.¹ Bashford, D.² Bellott, M.³ Dunbrack Jr., R.L.⁴ Evanseck, J.D.⁵ Field, M.J.⁶ Fischer, S.⁷ Gao, J.⁸ Guo, H.⁹ Ha, S.¹⁰ Joseph-McCarty, D.¹¹ Kuchnir, L.¹² Kuczera, K.¹³ Lau, F.T.K.¹⁴ Mattos, C.¹⁵ Michnick, S.¹⁶ Ngo, T.¹⁷ Nguyen, D.T.¹⁸ Prodhom, B.¹⁹ Reiher III, W.E.²⁰ more..

80
- 4243333196
- P. O. Löwdin, Adv. Quantum Chem. 1970, 5, 185-199.
- (1970) Adv. Quantum Chem. , vol.5 , pp. 185-199
- Löwdin, P.O.¹

81
- 84986524957
- P. Pulay, Chem. Phys. Lett. 1980, 73, 393-398.
- (1980) Chem. Phys. Lett. , vol.73 , pp. 393-398
- Pulay, P.¹

82
- 44349162071
- P. Pulay, J. Comput. Chem. 1982, 3, 556-560.
- (1982) J. Comput. Chem. , vol.3 , pp. 556-560
- Pulay, P.¹

83
- 0442316267
- University of Minnesota, Minneapolis, based on ref. [84]
- J. Pu, J. D. Thompson, J. D. Xidos, J. Li, T. Zhu, G. D. Hawkins, Y.-Y. Chuang, P. L. Fast, D. L. Rinaldi, J. Gao, C. J. Cramer, D. G. Truhlar, GAME-SSPLUS version 4.4, University of Minnesota, Minneapolis, 2004, based on ref. [84].
- (2004) GAME-SSPLUS Version 4.4
- Pu, J.¹ Thompson, J.D.² Xidos, J.D.³ Li, J.⁴ Zhu, T.⁵ Hawkins, G.D.⁶ Chuang, Y.-Y.⁷ Fast, P.L.⁸ Rinaldi, D.L.⁹ Gao, J.¹⁰ Cramer, C.J.¹¹ Truhlar, D.G.¹²

84
- 84893169025
- M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, J. A. Montgomery, J. Comput. Chem. 1993, 14, 1347-1363.
- (1993) J. Comput. Chem. , vol.14 , pp. 1347-1363
- Schmidt, M.W.¹ Baldridge, K.K.² Boatz, J.A.³ Elbert, S.T.⁴ Gordon, M.S.⁵ Jensen, J.H.⁶ Koseki, S.⁷ Matsunaga, N.⁸ Nguyen, K.A.⁹ Su, S.¹⁰ Windus, T.L.¹¹ Dupuis, M.¹² Montgomery, J.A.¹³

85
- 84986512474
- Chemistry at Harvard Macromolecular Mechanics
- computer program, as described
- Chemistry at Harvard Macromolecular Mechanics computer program, as described in B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, M. Karplus, J. Comput. Chem. 1983, 4, 187-217.
- (1983) J. Comput. Chem. , vol.4 , pp. 187-217
- Brooks, B.R.¹ Bruccoleri, R.E.² Olafson, B.D.³ States, D.J.⁴ Swaminathan, S.⁵ Karplus, M.⁶

86
- 24944449118
- University of Minnesota, Minneapolis
- J. Pu, J. Gao, D. G. Truhlar, CGPLUS version 1.1, University of Minnesota, Minneapolis, 2003.
- (2003) CGPLUS Version 1.1
- Pu, J.¹ Gao, J.² Truhlar, D.G.³

87
- 11644266970
- R. S. Mulliken, J. Chem. Phys. 1995, 23, 1833-1840.
- (1995) J. Chem. Phys. , vol.23 , pp. 1833-1840
- Mulliken, R.S.¹

88
- 0009088558
- J. Baker, Theor. Chim. Acta. 1985, 68, 221-229.
- (1985) Theor. Chim. Acta. , vol.68 , pp. 221-229
- Baker, J.¹

89
- 0242391122
- N. Ferré, M. Olivucci, THEOCHEM, 2003, 632, 71-82.
- (2003) Theochem , vol.632 , pp. 71-82
- Ferré, N.¹ Olivucci, M.²

90
- 73649194755
- G. N. Ramachandran, C. Ramakrishnan, V. Sasisekharan, J. Mol. Biol. 1963, 7, 95-99.
- (1963) J. Mol. Biol. , vol.7 , pp. 95-99
- Ramachandran, G.N.¹ Ramakrishnan, C.² Sasisekharan, V.³

91
- 0002552719
- G. Dixon-Lewis, D. J. Williams, Comprehensive Chem. Kinet. 1977, 17, 1-248.
- (1977) Comprehensive Chem. Kinet. , vol.17 , pp. 1-248
- Dixon-Lewis, G.¹ Williams, D.J.²

92
- 0004168476
- (Ed.: W. C. Gardiner, Jr.), Springer-Verlag, New York
- J. Warnatz in Combustion Chemistry (Ed.: W. C. Gardiner, Jr.), Springer-Verlag, New York, 1984, pp. 197-360.
- (1984) Combustion Chemistry , pp. 197-360
- Warnatz, J.¹

93
- 0013540773
- T. K. Berntsen, I. S. A. Isaksen, J. S. Fuglestvedt, Ber. Bunsenges. Phys. Chem. 1992, 96, 241-251.
- (1992) Ber. Bunsenges. Phys. Chem. , vol.96 , pp. 241-251
- Berntsen, T.K.¹ Isaksen, I.S.A.² Fuglestvedt, J.S.³

94
- 0028980825
- R. G. Prinn, R. F. Weiss, B. R. Miller, J. Huang, F. N. Alyea, D. M. Cunnold, P. J. Fraser, D. E. Hartley, P. G. Simmonds, Science, 1995, 269, 187-192.
- (1995) Science , vol.269 , pp. 187-192
- Prinn, R.G.¹ Weiss, R.F.² Miller, B.R.³ Huang, J.⁴ Alyea, F.N.⁵ Cunnold, D.M.⁶ Fraser, P.J.⁷ Hartley, D.E.⁸ Simmonds, P.G.⁹

95
- 0029776459
- J. C. Nesheim, J. D. Lipscomb, Biochemistry, 1996, 35, 10240-10247.
- (1996) Biochemistry , vol.35 , pp. 10240-10247
- Nesheim, J.C.¹ Lipscomb, J.D.²

96
- 24944541082
- (Ed.: R. L. Schowen), Wiley-VCH, Weinheim, in press
- R. Banerjee, D. G. Truhlar, A. Dybala-Defratyka, P. Paneth in Biological Aspects of Hydrogen Transfer (Ed.: R. L. Schowen), Wiley-VCH, Weinheim, 2005, in press.
- (2005) Biological Aspects of Hydrogen Transfer
- Banerjee, R.¹ Truhlar, D.G.² Dybala-Defratyka, A.³ Paneth, P.⁴

97
- 1842713156
- A. Dybala-Defratyka, P. Paneth, J. Pu, D. G. Truhlar, J. Phys. Chem. A 2004, 108, 2475-2486.
- (2004) J. Phys. Chem. A , vol.108 , pp. 2475-2486
- Dybala-Defratyka, A.¹ Paneth, P.² Pu, J.³ Truhlar, D.G.⁴

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