-
2
-
-
84916219112
-
-
Chill, S. T.; Stevenson, J.; Ruehle, V.; Shang, C.; Xiao, P.; Farrell, J. D.; Wales, D. J.; Henkelman, G. J. Chem. Theory Comput. 2014, 10, 5476-5482 10.1021/ct5008718
-
(2014)
J. Chem. Theory Comput.
, vol.10
, pp. 5476-5482
-
-
Chill, S.T.1
Stevenson, J.2
Ruehle, V.3
Shang, C.4
Xiao, P.5
Farrell, J.D.6
Wales, D.J.7
Henkelman, G.8
-
3
-
-
84890489904
-
-
Zhang, X.-J.; Shang, C.; Liu, Z.-P. J. Chem. Theory Comput. 2013, 9, 5745-5753 10.1021/ct4008475
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 5745-5753
-
-
Zhang, X.-J.1
Shang, C.2
Liu, Z.-P.3
-
4
-
-
85038942568
-
-
Smirnov, M.; Mirgorodsky, A.; Guinebretière, R. Phys. Rev. B: Condens. Matter Mater. Phys. 2003, 68, 104106 10.1103/PhysRevB.68.104106
-
(2003)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.68
, pp. 104106
-
-
Smirnov, M.1
Mirgorodsky, A.2
Guinebretière, R.3
-
7
-
-
0000846333
-
-
Parrinello, M.; Rahman, A.; Vashishta, P. Phys. Rev. Lett. 1983, 50, 1073-1076 10.1103/PhysRevLett.50.1073
-
(1983)
Phys. Rev. Lett.
, vol.50
, pp. 1073-1076
-
-
Parrinello, M.1
Rahman, A.2
Vashishta, P.3
-
8
-
-
84957315899
-
-
Focher, P.; Chiarotti, G. L.; Bernasconi, M.; Tosatti, E.; Parrinello, M. Europhy. Lett. 1994, 26, 345 10.1209/0295-5075/26/5/005
-
(1994)
Europhy. Lett.
, vol.26
, pp. 345
-
-
Focher, P.1
Chiarotti, G.L.2
Bernasconi, M.3
Tosatti, E.4
Parrinello, M.5
-
9
-
-
0000729781
-
-
Dellago, C.; Bolhuis, P. G.; Csajka, F. S.; Chandler, D. J. Chem. Phys. 1998, 108, 1964-1977 10.1063/1.475562
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 1964-1977
-
-
Dellago, C.1
Bolhuis, P.G.2
Csajka, F.S.3
Chandler, D.4
-
10
-
-
29644439210
-
-
Zahn, D.; Hochrein, O.; Leoni, S. Phys. Rev. B: Condens. Matter Mater. Phys. 2005, 72, 094106 10.1103/PhysRevB.72.094106
-
(2005)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.72
, pp. 094106
-
-
Zahn, D.1
Hochrein, O.2
Leoni, S.3
-
11
-
-
70349598928
-
Transition Path Sampling and Other Advanced Simulation Techniques for Rare Events
-
Holm, C. Kremer, K. Eds. Springer: Berlin, Germany
-
Dellago, C.; Bolhuis, P. Transition Path Sampling and Other Advanced Simulation Techniques for Rare Events. In Advanced Computer Simulation Approaches for Soft Matter Sciences III; Holm, C.; Kremer, K., Eds. Springer: Berlin, Germany, 2009; Vol. 221, pp 167-233.
-
(2009)
Advanced Computer Simulation Approaches for Soft Matter Sciences III
, vol.221
, pp. 167-233
-
-
Dellago, C.1
Bolhuis, P.2
-
12
-
-
0037458399
-
-
Martoňák, R.; Laio, A.; Parrinello, M. Phys. Rev. Lett. 2003, 90, 075503 10.1103/PhysRevLett.90.075503
-
(2003)
Phys. Rev. Lett.
, vol.90
, pp. 075503
-
-
Martoňák, R.1
Laio, A.2
Parrinello, M.3
-
13
-
-
33746609016
-
-
Martonak, R.; Donadio, D.; Oganov, A. R.; Parrinello, M. Nat. Mater. 2006, 5, 623-626 10.1038/nmat1696
-
(2006)
Nat. Mater.
, vol.5
, pp. 623-626
-
-
Martonak, R.1
Donadio, D.2
Oganov, A.R.3
Parrinello, M.4
-
14
-
-
84860370163
-
-
Zhu, Q.; Oganov, A. R.; Lyakhov, A. O. CrystEngComm 2012, 14, 3596-3601 10.1039/c2ce06642d
-
(2012)
CrystEngComm
, vol.14
, pp. 3596-3601
-
-
Zhu, Q.1
Oganov, A.R.2
Lyakhov, A.O.3
-
15
-
-
29244487921
-
-
Oganov, A. R.; Martonak, R.; Laio, A.; Raiteri, P.; Parrinello, M. Nature 2005, 438, 1142-1144 10.1038/nature04439
-
(2005)
Nature
, vol.438
, pp. 1142-1144
-
-
Oganov, A.R.1
Martonak, R.2
Laio, A.3
Raiteri, P.4
Parrinello, M.5
-
16
-
-
65949099498
-
-
Sun, J.; Klug, D. D.; Martoňák, R.; Montoya, J. A.; Lee, M.-S.; Scandolo, S.; Tosatti, E. Proc. Natl. Acad. Sci. U. S. A. 2009, 106, 6077-6081 10.1073/pnas.0812624106
-
(2009)
Proc. Natl. Acad. Sci. U. S. A.
, vol.106
, pp. 6077-6081
-
-
Sun, J.1
Klug, D.D.2
Martoňák, R.3
Montoya, J.A.4
Lee, M.-S.5
Scandolo, S.6
Tosatti, E.7
-
19
-
-
0042029464
-
-
Trinkle, D. R.; Hennig, R. G.; Srinivasan, S. G.; Hatch, D. M.; Jones, M. D.; Stokes, H. T.; Albers, R. C.; Wilkins, J. W. Phys. Rev. Lett. 2003, 91, 025701 10.1103/PhysRevLett.91.025701
-
(2003)
Phys. Rev. Lett.
, vol.91
, pp. 025701
-
-
Trinkle, D.R.1
Hennig, R.G.2
Srinivasan, S.G.3
Hatch, D.M.4
Jones, M.D.5
Stokes, H.T.6
Albers, R.C.7
Wilkins, J.W.8
-
20
-
-
13144293096
-
-
Hennig, R. G.; Trinkle, D. R.; Bouchet, J.; Srinivasan, S. G.; Albers, R. C.; Wilkins, J. W. Nat. Mater. 2005, 4, 129-133 10.1038/nmat1292
-
(2005)
Nat. Mater.
, vol.4
, pp. 129-133
-
-
Hennig, R.G.1
Trinkle, D.R.2
Bouchet, J.3
Srinivasan, S.G.4
Albers, R.C.5
Wilkins, J.W.6
-
22
-
-
84863241636
-
-
Sheppard, D.; Xiao, P.; Chemelewski, W.; Johnson, D. D.; Henkelman, G. J. Chem. Phys. 2012, 136, 074103 10.1063/1.3684549
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 074103
-
-
Sheppard, D.1
Xiao, P.2
Chemelewski, W.3
Johnson, D.D.4
Henkelman, G.5
-
24
-
-
84905482346
-
-
Shang, C.; Zhang, X.-J.; Liu, Z.-P. Phys. Chem. Chem. Phys. 2014, 16, 17845-17856 10.1039/C4CP01485E
-
(2014)
Phys. Chem. Chem. Phys.
, vol.16
, pp. 17845-17856
-
-
Shang, C.1
Zhang, X.-J.2
Liu, Z.-P.3
-
25
-
-
84929594116
-
-
Zhu, S.-C.; Xie, S.-H.; Liu, Z.-P. J. Phys. Chem. Lett. 2014, 5, 3162-3168 10.1021/jz5016247
-
(2014)
J. Phys. Chem. Lett.
, vol.5
, pp. 3162-3168
-
-
Zhu, S.-C.1
Xie, S.-H.2
Liu, Z.-P.3
-
26
-
-
84934783839
-
-
Guan, S.-H.; Zhang, X.-J.; Liu, Z.-P. J. Am. Chem. Soc. 2015, 137, 8010-8013 10.1021/jacs.5b04528
-
(2015)
J. Am. Chem. Soc.
, vol.137
, pp. 8010-8013
-
-
Guan, S.-H.1
Zhang, X.-J.2
Liu, Z.-P.3
-
33
-
-
84944234805
-
-
Zhu, S.-C.; Guan, S.-H.; Zhao, W.-N.; Liu, Z.-P. Top. Catal. 2015, 58, 644 10.1007/s11244-015-0410-0
-
(2015)
Top. Catal.
, vol.58
, pp. 644
-
-
Zhu, S.-C.1
Guan, S.-H.2
Zhao, W.-N.3
Liu, Z.-P.4
-
34
-
-
84929590211
-
-
Zhao, W.-N.; Zhu, S.-C.; Li, Y.-F.; Liu, Z.-P. Chem. Sci. 2015, 6, 3483-3494 10.1039/C5SC00621J
-
(2015)
Chem. Sci.
, vol.6
, pp. 3483-3494
-
-
Zhao, W.-N.1
Zhu, S.-C.2
Li, Y.-F.3
Liu, Z.-P.4
-
35
-
-
84925434870
-
-
Shang, C.; Zhao, W.-N.; Liu, Z.-P. J. Phys.: Condens. Matter 2015, 27, 134203 10.1088/0953-8984/27/13/134203
-
(2015)
J. Phys.: Condens. Matter
, vol.27
, pp. 134203
-
-
Shang, C.1
Zhao, W.-N.2
Liu, Z.-P.3
-
36
-
-
80054998091
-
-
Zhou, W.; Gai, L.; Hu, P.; Cui, J.; Liu, X.; Wang, D.; Li, G.; Jiang, H.; Liu, D.; Liu, H.; Wang, J. CrystEngComm 2011, 13, 6643-6649 10.1039/c1ce05638g
-
(2011)
CrystEngComm
, vol.13
, pp. 6643-6649
-
-
Zhou, W.1
Gai, L.2
Hu, P.3
Cui, J.4
Liu, X.5
Wang, D.6
Li, G.7
Jiang, H.8
Liu, D.9
Liu, H.10
Wang, J.11
-
37
-
-
71749098978
-
-
Yang, D.; Liu, H.; Zheng, Z.; Yuan, Y.; Zhao, J.-c.; Waclawik, E. R.; Ke, X.; Zhu, H. J. Am. Chem. Soc. 2009, 131, 17885-17893 10.1021/ja906774k
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 17885-17893
-
-
Yang, D.1
Liu, H.2
Zheng, Z.3
Yuan, Y.4
Zhao, J.-C.5
Waclawik, E.R.6
Ke, X.7
Zhu, H.8
-
38
-
-
84944222986
-
-
accessed May 10, 2015
-
Sheppard, D.; Xiao, P.; Chemelewski, W.; Johnson, D. D.; Henkelman, G. Transition State Tools for VASP. http://theory.cm.utexas.edu/vtsttools/ (accessed May 10, 2015).
-
Transition State Tools for VASP
-
-
Sheppard, D.1
Xiao, P.2
Chemelewski, W.3
Johnson, D.D.4
Henkelman, G.5
-
42
-
-
4243943295
-
-
Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
44
-
-
33750474087
-
-
Bitzek, E.; Koskinen, P.; Gähler, F.; Moseler, M.; Gumbsch, P. Phys. Rev. Lett. 2006, 97, 170201 10.1103/PhysRevLett.97.170201
-
(2006)
Phys. Rev. Lett.
, vol.97
, pp. 170201
-
-
Bitzek, E.1
Koskinen, P.2
Gähler, F.3
Moseler, M.4
Gumbsch, P.5
-
46
-
-
36749113125
-
-
Ishida, K.; Morokuma, K.; Komornicki, A. J. Chem. Phys. 1977, 66, 2153-2156 10.1063/1.434152
-
(1977)
J. Chem. Phys.
, vol.66
, pp. 2153-2156
-
-
Ishida, K.1
Morokuma, K.2
Komornicki, A.3
-
47
-
-
13844291261
-
-
Campañá, C.; Müser, M. H.; Tse, J. S.; Herzbach, D.; Schöffel, P. Phys. Rev. B: Condens. Matter Mater. Phys. 2004, 70, 224101 10.1103/PhysRevB.70.224101
-
(2004)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.70
, pp. 224101
-
-
Campañá, C.1
Müser, M.H.2
Tse, J.S.3
Herzbach, D.4
Schöffel, P.5
-
48
-
-
12044256618
-
-
Kingma, K. J.; Hemley, R. J.; Mao, H.-k.; Veblen, D. R. Phys. Rev. Lett. 1993, 70, 3927-3930 10.1103/PhysRevLett.70.3927
-
(1993)
Phys. Rev. Lett.
, vol.70
, pp. 3927-3930
-
-
Kingma, K.J.1
Hemley, R.J.2
Mao H.-k.3
Veblen, D.R.4
-
49
-
-
33751565300
-
-
Huang, L.; Durandurdu, M.; Kieffer, J. Nat. Mater. 2006, 5, 977-981 10.1038/nmat1760
-
(2006)
Nat. Mater.
, vol.5
, pp. 977-981
-
-
Huang, L.1
Durandurdu, M.2
Kieffer, J.3
-
50
-
-
11944254490
-
-
van Beest, B. W. H.; Kramer, G. J.; van Santen, R. A. Phys. Rev. Lett. 1990, 64, 1955-1958 10.1103/PhysRevLett.64.1955
-
(1990)
Phys. Rev. Lett.
, vol.64
, pp. 1955-1958
-
-
Van Beest, B.W.H.1
Kramer, G.J.2
Van Santen, R.A.3
|