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Journal of Chemical Physics

Volumn 114, Issue 15, 2001, Pages 6763-6773

Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions

(2) Iftimie, R a Schofield, J a

a UNIVERSITY OF TORONTO (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ALDEHYDES; ALGORITHMS; CHEMICAL BONDS; CHEMICAL REACTIONS; COMPUTER SIMULATION; ELECTRON TRANSITIONS; INTEGRAL EQUATIONS; MARKOV PROCESSES; MONTE CARLO METHODS; PROTONS; QUANTUM THEORY; SOLVENTS;

AB INITIO SAMPLING METHODS; AB INITIO SIMULATION; BOND EVOLUTION THEORY; MALONALDEHYDE; NONPOLAR SOLVENT; PROTON TRANSFER REACTIONS; QUANTUM EFFECTS; TAUTOMERIZATION REACTION;

RATE CONSTANTS;

EID: 0035870648 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.1357793 Document Type: Article

Times cited : (23)

References (34)

1
- 0034272374
- (2000) J. Chem. Phys. , vol.113 , pp. 4852
- Iftimie, R.¹ Salahub, D.² Wei, D.³ Schofield, J.⁴

2
- 0001053428
- (1987) J. Phys. C , vol.20 , pp. 3621
- Gillan, M.J.¹

3
- 0041290286
- (1989) J. Chem. Phys. , vol.91 , pp. 7749
- Voth, G.A.¹ Chandler, D.² Miller, W.³

4
- 0001629435
- (1993) J. Phys. Chem. , vol.97 , pp. 8365
- Voth, G.A.¹

5
- 0043141259
- (1980) J. Am. Chem. Soc. , vol.102 , pp. 6218
- Warshel, A.¹ Weiss, R.M.²

6
- 0003575440
- (Addison-Wesley, Reading)
- (1972) Statistical Mechanics
- Feynman, R.P.¹

7
- 0004465903
- note
- (1970) J. Phys. Chem. , vol.74 , pp. 4161
- Fukui, K.¹

8
- 0004982360
- (in preparation)
- Iftimie, R.¹ Schofield, J.²

9
- 0004157499
- (Oxford University Press, Oxford)
- (1990) Atoms in Molecules: A Quantum Theory
- Bader, R.F.W.¹

10
- 0027946619
- (1994) Nature (London) , vol.371 , pp. 683
- Silvi, B.¹ Savin, A.²

11
- 36549100412
- (1990) J. Chem. Phys. , vol.92 , pp. 5397
- Becke, A.D.¹ Edgecombe, K.E.²

12
- 0000746534
- see in particular the discussion on p. 5070 and Fig. 8
- (1998) J. Phys. Chem. A , vol.102 , pp. 5065
- Krokidis, X.¹ Goncalves, V.² Savin, A.³ Silvi, B.⁴

13
- 0031232910
- (1997) J. Phys. Chem. A , vol.101 , pp. 7277
- Krokidis, X.¹ Nouri, S.² Silvi, B.³

14
- 0000983566
- (1997) J. Chem. Phys. , vol.107 , pp. 6770
- Sirois, S.¹ Proynov, E.I.² Nguyen, D.T.³ Salahub, D.R.⁴

15
- 0003438540
- (Cornell University Press, Ithaca)
- (1960) The Nature of Chemical Bond, 3rd Ed.
- Pauling, L.¹

16
- 36448999850
- (1994) J. Chem. Phys. , vol.101 , pp. 6141
- Rick, S.W.¹ Stuart, S.J.² Berne, B.J.³

17
- 0031176240
- (1997) J. Phys. Chem. A , vol.101 , pp. 5687
- Itskowitz, P.¹ Berkowitz, M.L.²

18
- 0004286269
- (Springer, New York)
- (1996) Monte Carlo
- Fishman, G.S.¹

19
- 0003860037
- edited by W. R. Gilks, S. Richardson, and D. J. Spiegelhalter (Chapman and Hall, London)
- (1996) Markov Chain Monte Carlo in Practice

20
- 0004061587
- (Springer, New York)
- (1987) A Guide to Simulation
- Bratley, P.¹ Fox, B.L.² Schrage, L.E.³

21
- 36448999094
- (1993) J. Chem. Phys. , vol.99 , pp. 2796
- Tuckerman, M.E.¹ Berne, B.J.² Martyna, G.J.³ Klein, M.L.⁴

22
- 84950437936
- (1995) J. Am. Stat. Assoc. , vol.90 , pp. 909
- Geyer, C.J.¹ Thompson, E.A.²

23
- 0030516672
- (1996) J. Phys. Soc. Jpn. , vol.65 , pp. 1604
- Hukushima, K.¹ Nemoto, K.²

24
- 0004233459
- edited by E. Buncel and C. C. Lee (Elsevier, New York)
- (1984) Isotopes in Organic Chemistry , vol.6
- Sims, L.B.¹ Lewis, D.E.²

25
- 33750926031
- (1987) Rev. Mod. Phys. , vol.59 , pp. 1
- Legget, A.J.¹ Chakravarty, S.² Dorsey, A.T.³ Fisher, M.P.A.⁴ Garg, A.⁵ Zwerger, W.⁶

26
- 0000375731
- (1994) Chem. Phys. Lett. , vol.230 , pp. 419
- Proynov, E.I.¹ Vela, A.² Salahub, D.R.³

27
- 5544295200
- (1995) Chem. Phys. Lett. , vol.234
- Proynov, E.I.¹ Vela, A.² Salahub, D.R.³

28
- 0001674275
- (1997) Int. J. Quantum Chem. , vol.64 , pp. 427
- Proynov, E.I.¹ Sirois, S.² Salahub, D.R.³

29
- 0004975088

30
- 4243553426
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

31
- 0003754095
- edited by P. Ziesche and H. Eschrig (Academic, Berlin)
- (1991) Electronic Structure of Solids
- Perdew, J.P.¹

32
- 11944260941
- (1995) Rev. Mod. Phys. , vol.67 , pp. 279
- Ceperley, D.M.¹

33
- 0034273689
- (2000) J. Chem. Phys. , vol.113 , pp. 4863
- Vondele, J.V.¹ Rothlisberger, U.²

34
- 33751386561
- (1993) J. Phys. Chem. , vol.97 , pp. 10053
- Hwang, J.-K.¹ Warshel, A.²

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