SCOPUS 정보 검색 플랫폼 - 논문 보기

메뉴 건너뛰기

Volumn 59, Issue 7-8, 2005, Pages 493-498

Quantum mechanical/molecular mechanical (QM/MM) Car-Parrinello simulations in excited states

(7) Moret, Marc Etienne a Tapavicza, Enrico a Guidoni, Leonardo a Röhrig, Ute F a Sulpizi, Marialore a Tavernelli, Ivano a Rothlisberger, Ursula a

a EPFL (Switzerland)

Author keywords

Car Parrinello first principles molecular dynamics; Excited states; Photoactive proteins; QM MM simulations; Time dependent density functional theory

Indexed keywords

EID: 24344472624 PISSN: 00094293 EISSN: None Source Type: Journal
DOI: 10.2533/000942905777676128 Document Type: Article

Times cited : (35)

References (49)

1
- 0012597289
- E. Runge, E.K.U. Gross, Phys. Rev. Lett. 1984, 53, 997.
- (1984) Phys. Rev. Lett. , vol.53 , pp. 997
- Runge, E.¹ Gross, E.K.U.²

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

3
- 0042113153
- W. Kohn, L.J. Sham, J. Phys. Rev. A 1965, 140, 1133.
- (1965) J. Phys. Rev. A , vol.140 , pp. 1133
- Kohn, W.¹ Sham, L.J.²

4
- 0037338058
- J. Hutter, J.Chem. Phys. 2003, 118, 3928.
- (2003) J.Chem. Phys. , vol.118 , pp. 3928
- Hutter, J.¹

5
- 10744233511
- For recent reviews see: M.C. Colombo, L. Guidoni, A. Laio, A. Magistrato, P. Maurer, S. Piana, U. Röhrig, K. Spiegel, M. Sulpizi, J. VandeVondele, M. Zumstein, U. Rothlisberger, Chimia, 2002, 56, 11-17;
- (2002) Chimia , vol.56 , pp. 11-17
- Colombo, M.C.¹ Guidoni, L.² Laio, A.³ Magistrato, A.⁴ Maurer, P.⁵ Piana, S.⁶ Röhrig, U.⁷ Spiegel, K.⁸ Sulpizi, M.⁹ VandeVondele, J.¹⁰ Zumstein, M.¹¹ Rothlisberger, U.¹²

6
- 0000117437
- 'Modern Methods and Algorithms of Quantum Chemistry', Ed. J. Grotendorst, John von Neumann Institute for Computing, Jülich
- P. Sherwood, in 'Modern Methods and Algorithms of Quantum Chemistry', Ed. J. Grotendorst, John von Neumann Institute for Computing, Jülich, NIC Series, 1, 2000, p. 257.
- (2000) NIC Series , vol.1 , pp. 257
- Sherwood, P.¹

7
- 0030570285
- R. Bauernschmitt, R. Ahlrichs, Chem. Phys. Lett. 1996, 256, 454;
- (1996) Chem. Phys. Lett. , vol.256 , pp. 454
- Bauernschmitt, R.¹ Ahlrichs, R.²

8
- 0012459223
- M. Petersilka, U.J. Gossmann, E.K.U. Gross, Phys. Rev. Lett. 1996, 76, 1212.
- (1996) Phys. Rev. Lett. , vol.76 , pp. 1212
- Petersilka, M.¹ Gossmann, U.J.² Gross, E.K.U.³

9
- 0000323669
- 'Modern Methods and Algorithms of Quantum Chemistry', Ed. J. Grotendorst, John von Neumann Institute for Computing, Jülich
- D. Marx, J. Hutter, 'Modern Methods and Algorithms of Quantum Chemistry', Ed. J. Grotendorst, John von Neumann Institute for Computing, Jülich, NIC Series, 1, 2000, p. 301.
- (2000) NIC Series , vol.1 , pp. 301
- Marx, D.¹ Hutter, J.²

10
- 0002636472
- L.D. Landau, Phys. Z. Sowjetunion 1932, 2, 46;
- (1932) Phys. Z. Sowjetunion , vol.2 , pp. 46
- Landau, L.D.¹

11
- 0001332555
- C. Zener, Proc. R. Soc. A 1932, 137, 696.
- (1932) Proc. R. Soc. A , vol.137 , pp. 696
- Zener, C.¹

12
- 24344485308
- manuscript in preparation
- E. Tapavicza, I. Tavernelli, U. Rothlisberger, manuscript in preparation.
- Tapavicza, E.¹ Tavernelli, I.² Rothlisberger, U.³

13
- 0001260561
- S. Hirata, M. Head-Gordon, Chem. Phys. Lett. 1999, 314, 291.
- (1999) Chem. Phys. Lett. , vol.314 , pp. 291
- Hirata, S.¹ Head-Gordon, M.²

14
- 0037156101
- A. Laio, J. VandeVondele, U. Rothlisberger, J. Chem. Phys. 2002, 116, 6941;
- (2002) J. Chem. Phys. , vol.116 , pp. 6941
- Laio, A.¹ VandeVondele, J.² Rothlisberger, U.³

15
- 0034273689
- J. Vande-Vondele, U. Rothlisberger, J. Chem. Phys. 2000, 113, 4863;
- (2000) J. Chem. Phys. , vol.113 , pp. 4863
- Vande-Vondele, J.¹ Rothlisberger, U.²

16
- 0035504964
- J. VandeVondele, U. Rothlisberger, J. Chem. Phys. 2001, 115, 7859.
- (2001) J. Chem. Phys. , vol.115 , pp. 7859
- VandeVondele, J.¹ Rothlisberger, U.²

17
- 0037173897
- A. Laio, J. VandeVondele, U. Rothlisberger, J. Phys. Chem. B 2002, 106, 7300.
- (2002) J. Phys. Chem. B , vol.106 , pp. 7300
- Laio, A.¹ VandeVondele, J.² Rothlisberger, U.³

18
- 22944433884
- O.A. von Lilienfeld, I. Tavernelli, U. Rothlisberger, D. Sebastiani, J. Chem. Phys. 2005, 122, 014113.
- (2005) J. Chem. Phys. , vol.122 , pp. 014113
- Von Lilienfeld, O.A.¹ Tavernelli, I.² Rothlisberger, U.³ Sebastiani, D.⁴

19
- 24344483339
- CPMD, IBM Corp. (1990-2001). Copyright MPI für Festkö rperforschung Stuttgart (1997-2001). Available online at: http://www.cpmd.org.
- (1990) Copyright MPI für Festkörperforschung Stuttgart (1997-2001)

20
- 33645426115
- N. Trouiller, J.L. Martins, Phys. Rev. B 1991, 43, 1993.
- (1991) Phys. Rev. B , vol.43 , pp. 1993
- Trouiller, N.¹ Martins, J.L.²

21
- 4243553426
- A.D. Becke, Phys. Rev. A 1988, 38, 3098;
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

22
- 0345491105
- C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 1988, 37, 785.
- (1988) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

23
- 4243943295
- J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865.
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

24
- 24344466753
- L. Bernasconi, M. Sprik, J. Hutter, J. Chem. Phys. 2003, 119, 12419.
- (2003) J. Chem. Phys. , vol.119 , pp. 12419
- Bernasconi, L.¹ Sprik, M.² Hutter, J.³

25
- 4243606192
- R. Car, M. Parrinello, Phys. Rev. Lett. 1985, 55, 2471.
- (1985) Phys. Rev. Lett. , vol.55 , pp. 2471
- Car, R.¹ Parrinello, M.²

26
- 24344434180
- I. Tavernelli, U.F. Röhrig, U. Rothlisberger, Mol. Phys. 2005, 103, 963.
- (2005) Mol. Phys. , vol.103 , pp. 963
- Tavernelli, I.¹ Röhrig, U.F.² Rothlisberger, U.³

27
- 0000074308
- I. Frank, J. Hutter, D. Marx, M. Parrinello, J. Chem. Phys. 1998, 108, 4060.
- (1998) J. Chem. Phys. , vol.108 , pp. 4060
- Frank, I.¹ Hutter, J.² Marx, D.³ Parrinello, M.⁴

28
- 0000859707
- R. Pearson Jr, F.J. Lovas, J. Chem. Phys. 1977, 66, 4149.
- (1977) J. Chem. Phys. , vol.66 , pp. 4149
- Pearson Jr., R.¹ Lovas, F.J.²

29
- 0009479160
- V. Bonačić-Koutecky, M. Persico, J. Am. Chem. Soc. 1983, 105, 3388;
- (1983) J. Am. Chem. Soc. , vol.105 , pp. 3388
- Bonačić-Koutecky, V.¹ Persico, M.²

30
- 0001921060
- V. Bonačić-Koutecky, J. Michl, Theor. Chim. Acta 1985, 68, 45.
- (1985) Theor. Chim. Acta , vol.68 , pp. 45
- Bonačić-Koutecky, V.¹ Michl, J.²

31
- 2642556919
- R. Sumathi, J. Molec. Struct. (Theorchem.) 1996, 364, 97.
- (1996) J. Molec. Struct. (Theorchem.) , vol.364 , pp. 97
- Sumathi, R.¹

32
- 0000074308
- I. Frank, J. Hutter, D. Marx, M. Parrinello, J. Chem. Phys. 1998, 108, 4060;
- (1998) J. Chem. Phys. , vol.108 , pp. 4060
- Frank, I.¹ Hutter, J.² Marx, D.³ Parrinello, M.⁴

33
- 0037156912
- N. L. Doltsinis, D. Marx, Phys. Rev. Lett. 2002, 88, 166402.
- (2002) Phys. Rev. Lett. , vol.88 , pp. 166402
- Doltsinis, N.L.¹ Marx, D.²

34
- 0035891138
- M. Grätzel, Nature 2001, 414, 338-344;
- (2001) Nature , vol.414 , pp. 338-344
- Grätzel, M.¹

35
- 0038462260
- A. Hagfeldt, M. Grätzel, Acc. Chem. Res. 2000, 33(5), 269-277.
- (2000) Acc. Chem. Res. , vol.33 , Issue.5 , pp. 269-277
- Hagfeldt, A.¹ Grätzel, M.²

36
- 0031022786
- N.H. Damrauer, G. Cerullo, A. Yeh, T.R. Boussie, C.V. Shank, J.K. McCusker, Science 1997, 275, 54-57.
- (1997) Science , vol.275 , pp. 54-57
- Damrauer, N.H.¹ Cerullo, G.² Yeh, A.³ Boussie, T.R.⁴ Shank, C.V.⁵ McCusker, J.K.⁶

37
- 2342449336
- C. Bressler, M. Chergui, Chem. Rev. 2004, 104, 1781-1812
- (2004) Chem. Rev. , vol.104 , pp. 1781-1812
- Bressler, C.¹ Chergui, M.²

38
- 0034637106
- A.T. Yeh, C.V. Shank, J.K. McCusker, Science 2000, 289, 935-938.
- (2000) Science , vol.289 , pp. 935-938
- Yeh, A.T.¹ Shank, C.V.² McCusker, J.K.³

39
- 0001642902
- C. Daul, E. Baerends, P.A. Vernooijs, Inorg. Chem. 1994, 33, 3538-3543;
- (1994) Inorg. Chem. , vol.33 , pp. 3538-3543
- Daul, C.¹ Baerends, E.² Vernooijs, P.A.³

40
- 0009838652
- M. Buchs, C. Daul, Chimia 1998, 52, 163-166.
- (1998) Chimia , vol.52 , pp. 163-166
- Buchs, M.¹ Daul, C.²

41
- 33847086226
- 2O: F. Felix, J. Ferguson, H. G. Güdel, A. Ludi, J. Am. Chem. Soc. 1980, 102(12), 4096-4102.
- (1980) J. Am. Chem. Soc. , vol.102 , Issue.12 , pp. 4096-4102
- Felix, F.¹ Ferguson, J.² Güdel, H.G.³ Ludi, A.⁴

42
- 0345276570
- U. Röhrig, I. Frank, J. Hutter, A. Laio, J. VandeVondele, U. Rothlisberger, ChemPhysChem 2003, 4(11), 1177-1182.
- (2003) ChemPhysChem , vol.4 , Issue.11 , pp. 1177-1182
- Röhrig, U.¹ Frank, I.² Hutter, J.³ Laio, A.⁴ VandeVondele, J.⁵ Rothlisberger, U.⁶

43
- 0242408307
- M. Sulpizi, P. Carloni, J. Hutter, U. Rothlisberger, Phys. Chem. Chem. Phys. 2003, 5, 4798.
- (2003) Phys. Chem. Chem. Phys. , vol.5 , pp. 4798
- Sulpizi, M.¹ Carloni, P.² Hutter, J.³ Rothlisberger, U.⁴

44
- 13844271384
- M. Sulpizi, U. Röhrig, J. Hutter, U. Rothlisberger, Intl. J. Quant. Chem. 2005, 101, 671.
- (2005) Intl. J. Quant. Chem. , vol.101 , pp. 671
- Sulpizi, M.¹ Röhrig, U.² Hutter, J.³ Rothlisberger, U.⁴

45
- 24344445715
- in press
- U. Röhrig, L. Guidoni, U. Rothlisberger, ChemPhysChem, in press.
- ChemPhysChem
- Röhrig, U.¹ Guidoni, L.² Rothlisberger, U.³

46
- 24344506412
- manuscript in preparation
- L. Guidoni, U. Rothlisberger, manuscript in preparation.
- Guidoni, L.¹ Rothlisberger, U.²

47
- 0037015153
- U. Röhrig, L. Guidoni, U. Rothlisberger, Biochemistry 2002, 41, 10799.
- (2002) Biochemistry , vol.41 , pp. 10799
- Röhrig, U.¹ Guidoni, L.² Rothlisberger, U.³

48
- 9644268018
- U. Röhrig, L. Guidoni, A. Laio, I. Frank, U. Rothlisberger, J. Am. Chem. Soc. 2004, 126, 15328.
- (2004) J. Am. Chem. Soc. , vol.126 , pp. 15328
- Röhrig, U.¹ Guidoni, L.² Laio, A.³ Frank, I.⁴ Rothlisberger, U.⁵

49
- 0037325857
- C.S. Page, M. Olivucci, J. Comput. Chem. 2003, 24, 298.
- (2003) J. Comput. Chem. , vol.24 , pp. 298
- Page, C.S.¹ Olivucci, M.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.