SCOPUS 정보 검색 플랫폼

Journal of Chemical Physics

Volumn 135, Issue 6, 2011, Pages

The mean reaction force: A method to study the influence of the environment on reaction mechanisms

(2) Vöhringer Martinez, Esteban a Toro Labbé, Alejandro a

a PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE (Chile)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; ACTIVATION BARRIERS; CATALYTIC EFFECTS; DESCRIPTORS; DIFFERENT PROCESS; ELECTRONIC COMPONENT; ENERGY CONTRIBUTION; ENERGY DEPENDENCE; FREE ENERGY COMPONENTS; GASPHASE; INTRAMOLECULAR PROTON TRANSFER; MOLECULAR DYNAMICS SIMULATIONS; REACTION FORCES; REACTION MECHANISM; REACTION PATHS; STRUCTURAL REARRANGEMENT; TRANSITION STATE;

ACTIVATION ENERGY; AMINO ACIDS; CALCULATIONS; FREE ENERGY; FUNCTIONAL GROUPS; HYDROGEN BONDS; MOLECULAR DYNAMICS; PHASE INTERFACES; SOLUTIONS; VACUUM;

REACTION KINETICS;

EID: 80051872735 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.3624388 Document Type: Article

Times cited : (11)

References (36)

1
- 0000673422
- 10.1021/jp984187g
- A. Toro-Labbé, J. Phys. Chem. A 103, 4398 (1999). 10.1021/jp984187g
- (1999) J. Phys. Chem. A , vol.103 , pp. 4398
- Toro-Labbé, A.¹

2
- 38849140426
- A new perspective on chemical and physical processes: The reaction force
- DOI 10.1080/00268970701604663, PII 783078099, A Special Issue in Honour of Professor Peter Pulay
- A. Toro-Labbé, S. Gutiérrerez-Oliva, J. S. Murray, and P. Politzer, Mol. Phys. 105, 2619 (2007). 10.1080/00268970701604663 (Pubitemid 351194977)
- (2007) Molecular Physics , vol.105 , Issue.19-22 , pp. 2619-2625
- Toro-Labbe, A.¹ Gutierrez-Oliva, S.² Murray, J.S.³ Politzer, P.⁴

3
- 4544385268
- 10.1063/1.1777216
- A. Toro-Labbé, S. Gutiérrez-Oliva, M. Concha, J. Murray, and P. Politzer, J. Chem. Phys. 121, 4570 (2004). 10.1063/1.1777216
- (2004) J. Chem. Phys. , vol.121 , pp. 4570
- Toro-Labbé, A.¹ Gutiérrez-Oliva, S.² Concha, M.³ Murray, J.⁴ Politzer, P.⁵

4
- 34547433139
- The role of reaction force and chemical potential in characterizing the mechanism of double proton transfer in the adenine-uracil complex
- DOI 10.1021/jp065951z
- B. Herrera and A. Toro-Labbé, J. Phys. Chem. A 111, 5921 (2007). 10.1021/jp065951z (Pubitemid 47166796)
- (2007) Journal of Physical Chemistry A , vol.111 , Issue.26 , pp. 5921-5926
- Herrera, B.¹ Toro-Labbe, A.²

5
- 0346493016
- 10.1016/j.cplett.2003.10.150
- S. Gutiérrez-Oliva and A. Toro-Labbé, Chem. Phys. Lett. 383, 435 (2004). 10.1016/j.cplett.2003.10.150
- (2004) Chem. Phys. Lett. , vol.383 , pp. 435
- Gutiérrez-Oliva, S.¹ Toro-Labbé, A.²

6
- 57149134664
- 10.1021/jp805225e
- E. Echegaray and A. Toro-Labbé, J. Phys. Chem. A 112, 11801 (2008). 10.1021/jp805225e
- (2008) J. Phys. Chem. A , vol.112 , pp. 11801
- Echegaray, E.¹ Toro-Labbé, A.²

7
- 67650478949
- 10.1063/1.3147702
- S. Vogt-Geisse and A. Toro-Labbé, J. Chem. Phys. 130, 244308 (2009). 10.1063/1.3147702
- (2009) J. Chem. Phys. , vol.130 , pp. 244308
- Vogt-Geisse, S.¹ Toro-Labbé, A.²

8
- 66649091761
- 10.1021/jp9025927
- J. V. Burda, J. S. Murray, A. Toro-Labbé, S. Gutiérrez- Oliva, and P. Politzer, J. Phys. Chem. A 113, 6500 (2009). 10.1021/jp9025927
- (2009) J. Phys. Chem. A , vol.113 , pp. 6500
- Burda, J.V.¹ Murray, J.S.² Toro-Labbé, A.³ Gutiérrez-Oliva, S.⁴ Politzer, P.⁵

9
- 33646471468
- 10.1063/1.1749657
- J. Kirkwood, J. Chem. Phys. 3, 300 (1935). 10.1063/1.1749657
- (1935) J. Chem. Phys. , vol.3 , pp. 300
- Kirkwood, J.¹

10
- 0342929614
- 10.1016/0021-9991(77)90121-8
- G. Torrie and J. Valleau, J. Comput. Phys. 23, 187 (1977). 10.1016/0021-9991(77)90121-8
- (1977) J. Comput. Phys. , vol.23 , pp. 187
- Torrie, G.¹ Valleau, J.²

11
- 0029633155
- 10.1016/0010-4655(95)00053-I
- B. Roux, Comput. Phys. Commun. 91, 275 (1995). 10.1016/0010-4655(95) 00053-I
- (1995) Comput. Phys. Commun. , vol.91 , pp. 275
- Roux, B.¹

12
- 1842854171
- 10.1063/1.1740193
- R. Zwanzig, J. Chem. Phys. 22, 1420 (1954). 10.1063/1.1740193
- (1954) J. Chem. Phys. , vol.22 , pp. 1420
- Zwanzig, R.¹

13
- 4244116139
- 10.1103/PhysRevE.56.5018
- C. Jarzynski, Phys. Rev. E 56, 5018 (1997). 10.1103/PhysRevE.56.5018
- (1997) Phys. Rev. e , vol.56 , pp. 5018
- Jarzynski, C.¹

14
- 4243754128
- 10.1103/PhysRevLett.78.2690
- C. Jarzynski, Phys. Rev. Lett. 78, 2690 (1997). 10.1103/PhysRevLett.78. 2690
- (1997) Phys. Rev. Lett. , vol.78 , pp. 2690
- Jarzynski, C.¹

15
- 26944480734
- Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration"
- DOI 10.1063/1.2052648, 144104
- J. Kstner and W. Thiel, J. Chem. Phy. 123, 144104 (2005). 10.1063/1.2052648 (Pubitemid 41476700)
- (2005) Journal of Chemical Physics , vol.123 , Issue.14 , pp. 1-5
- Kastner, J.¹ Thiel, W.²

16
- 33745311554
- Analysis of the statistical error in umbrella sampling simulations by umbrella integration
- DOI 10.1063/1.2206775
- J. Kstner and W. Thiel, J. Chem. Phys. 124, 234106 (2006). 10.1063/1.2206775 (Pubitemid 43938886)
- (2006) Journal of Chemical Physics , vol.124 , Issue.23 , pp. 234106
- Kastner, J.¹ Thiel, W.²

17
- 34748868565
- 10.1002/cphc.200700252
- P. Rodziewicz and N. L. Doltsinis, ChemPhysChem 8, 1959 (2007). 10.1002/cphc.200700252
- (2007) ChemPhysChem , vol.8 , pp. 1959
- Rodziewicz, P.¹ Doltsinis, N.L.²

18
- 61749093041
- 10.1021/jp8092594
- S. X. Tian, X. Sun, R. Cao, and J. Yang, J. Phys. Chem. A 113, 480 (2009). 10.1021/jp8092594
- (2009) J. Phys. Chem. A , vol.113 , pp. 480
- Tian, S.X.¹ Sun, X.² Cao, R.³ Yang, J.⁴

19
- 73949146090
- 10.1021/ct900437b
- T. Benighaus and W. Thiel, J. Chem. Theory Comput. 5, 3114 (2009). 10.1021/ct900437b
- (2009) J. Chem. Theory Comput. , vol.5 , pp. 3114
- Benighaus, T.¹ Thiel, W.²

20
- 54049084487
- 10.1016/j.theochem.2008.08.016
- T. Takayanagi, T. Yoshikawa, A. Kakizaki, M. Shiga, and M. Tachikawa, J Mol. Struct.: THEOCHEM 869, 29 (2008). 10.1016/j.theochem.2008.08.016
- (2008) J Mol. Struct.: THEOCHEM , vol.869 , pp. 29
- Takayanagi, T.¹ Yoshikawa, T.² Kakizaki, A.³ Shiga, M.⁴ Tachikawa, M.⁵

21
- 58149165004
- 10.1021/ct800116e
- Z. Lu and Y. Zhang, J. Chem. Theory Comput. 4, 1237 (2008). 10.1021/ct800116e
- (2008) J. Chem. Theory Comput. , vol.4 , pp. 1237
- Lu, Z.¹ Zhang, Y.²

22
- 18844407104
- Ab initio molecular dynamics study of glycine intramolecular proton transfer in water
- DOI 10.1063/1.1885445, 184506
- K. Leung and S. Rempe, J. Chem. Phys. 122, 184506 (2005). 10.1063/1.1885445 (Pubitemid 40690717)
- (2005) Journal of Chemical Physics , vol.122 , Issue.18 , pp. 1-11
- Leung, K.¹ Rempe, S.B.²

23
- 11644322114
- 10.1021/jp982534g
- M. Nagaoka, N. Okuyama-Yoshida, and T. Yamabe, J. Phys. Chem. A 102, 8202 (1998). 10.1021/jp982534g
- (1998) J. Phys. Chem. A , vol.102 , pp. 8202
- Nagaoka, M.¹ Okuyama-Yoshida, N.² Yamabe, T.³

24
- 78149436417
- 10.1002/jcc.21559
- E. Vhringer-Martinez and A. Toro-Labbé, J. Comput. Chem. 31, 2642 (2010). 10.1002/jcc.21559
- (2010) J. Comput. Chem. , vol.31 , pp. 2642
- Vhringer-Martinez, E.¹ Toro-Labbé, A.²

25
- 77957837592
- 10.1021/jp106276z
- E. Vhringer-Martinez and A. Toro-Labbé, J. Phys. Chem. B 114, 13005 (2010). 10.1021/jp106276z
- (2010) J. Phys. Chem. B , vol.114 , pp. 13005
- Vhringer-Martinez, E.¹ Toro-Labbé, A.²

26
- 84986519238
- 10.1002/jcc.540130812
- S. Kumar, D. Bouzida, R. H. Swendsen, P. A. Kollman, and J. M.C. Rosenberg, J. Comput. Chem. 13, 1011 (1992). 10.1002/jcc.540130812
- (1992) J. Comput. Chem. , vol.13 , pp. 1011
- Kumar, S.¹ Bouzida, D.² Swendsen, R.H.³ Kollman, P.A.⁴ Rosenberg, J.M.C.⁵

27
- 0038626673
- Revision d.02, Gaussian, Inc., Wallingford, CT.
- M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision d.02, Gaussian, Inc., Wallingford, CT, 2004.
- (2004) Gaussian 03
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³

28
- 46249092554
- 10.1021/ct700301q
- B. Hess, C. Kutzner, and D. van der Spoel, J. Chem. Theory Comput. 4, 435 (2008). 10.1021/ct700301q
- (2008) J. Chem. Theory Comput. , vol.4 , pp. 435
- Hess, B.¹ Kutzner, C.² Van Der Spoel, D.³

29
- 1242346370
- 10.1021/j100308a038
- H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Chem. Phys. 91, 6269 (1987). 10.1021/j100308a038
- (1987) J. Chem. Phys. , vol.91 , pp. 6269
- Berendsen, H.J.C.¹ Grigera, J.R.² Straatsma, T.P.³

30
- 33645858780
- 10.1021/ja00392a016
- W. Jorgensen, J. Am. Chem. Soc. 103, 335 (1981). 10.1021/ja00392a016
- (1981) J. Am. Chem. Soc. , vol.103 , pp. 335
- Jorgensen, W.¹

31
- 33846086933
- Canonical sampling through velocity rescaling
- DOI 10.1063/1.2408420
- G. Bussi, D. Donadio, and M. Parrinello, J. Chem. Phy. 126, 014101 (2007). 10.1063/1.2408420 (Pubitemid 46068390)
- (2007) Journal of Chemical Physics , vol.126 , Issue.1 , pp. 014101
- Bussi, G.¹ Donadio, D.² Parrinello, M.³

32
- 80051915554
- See supplementary material at E-JCPSA6-135-046130 for further details.
- See supplementary material at http://dx.doi.org/10.1063/1.3624388 E-JCPSA6-135-046130 for further details.

33
- 0007696595
- 10.1016/0167-7322(84)80025-2
- M. A. Slifkin and S. M. Ali, J. Mol. Liq. 28, 215 (1984). 10.1016/0167-7322(84)80025-2
- (1984) J. Mol. Liq. , vol.28 , pp. 215
- Slifkin, M.A.¹ Ali, S.M.²

34
- 0000112727
- 10.1246/bcsj.55.3064
- G. Wada, E. Tamura, M. Okina, and M. Nakamura, Bull. Chem. Soc. Jpn. 55, 3064 (1982). 10.1246/bcsj.55.3064
- (1982) Bull. Chem. Soc. Jpn. , vol.55 , pp. 3064
- Wada, G.¹ Tamura, E.² Okina, M.³ Nakamura, M.⁴

35
- 27844520307
- 10.1021/j100002a022
- Q. Zhang, R. Bell, and T. N. Truong, J. Phys. Chem. 99, 592 (1995). 10.1021/j100002a022
- (1995) J. Phys. Chem. , vol.99 , pp. 592
- Zhang, Q.¹ Bell, R.² Truong, T.N.³

36
- 1842688100
- 10.1002/jcc.10422
- B. Balta and V. Aviyente, J. Comput. Chem. 25, 690 (2004). 10.1002/jcc.10422
- (2004) J. Comput. Chem. , vol.25 , pp. 690
- Balta, B.¹ Aviyente, V.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.