-
3
-
-
0004016501
-
-
Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D. J. Chem. Phys. 1983, 79, 926.
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 926
-
-
Jorgensen, W.L.1
Chandrasekhar, J.2
Madura, J.D.3
-
9
-
-
84902465105
-
-
Chill, S. T.; Welborn, M.; Terrell, R.; Zhang, L.; Berthet, J.-C.; Pedersen, A.; Jónsson, H.; Henkelman, G. Model. Simul. Mater. Sci. Eng. 2014, 22, 055002.
-
(2014)
Model. Simul. Mater. Sci. Eng.
, vol.22
, pp. 055002
-
-
Chill, S.T.1
Welborn, M.2
Terrell, R.3
Zhang, L.4
Berthet, J.-C.5
Pedersen, A.6
Jónsson, H.7
Henkelman, G.8
-
12
-
-
84916237403
-
-
accessed 2014
-
SciPy. http://www.scipy.org/ (accessed 2014).
-
-
-
-
15
-
-
0003474751
-
-
Cambridge University Press: Cambridge
-
Press, W. H.; Teukolsky, S. A.; Vetterling, W. T.; Flannery, B. P. Numerical Recipes in C: The Art of Scientific Computation, 2nd ed.; Cambridge University Press: Cambridge, 1992; p 420.
-
(1992)
Numerical Recipes in C: The Art of Scientific Computation, 2nd Ed.
, pp. 420
-
-
Press, W.H.1
Teukolsky, S.A.2
Vetterling, W.T.3
Flannery, B.P.4
-
16
-
-
33750474087
-
-
Bitzek, E.; Koskinen, P.; Fähler, F.; Moseler, M.; Gumbsch, P. Phys. Rev. Lett. 2006, 97, 170201-1-4.
-
(2006)
Phys. Rev. Lett.
, vol.97
, pp. 1702011-1702014
-
-
Bitzek, E.1
Koskinen, P.2
Fähler, F.3
Moseler, M.4
Gumbsch, P.5
-
17
-
-
0000220710
-
-
Berne, B. J., Ciccotti, G., Coker, D. F., Eds.; World Scientific: Singapore
-
Jónsson, H.; Mills, G.; Jacobsen, K. W. In Classical and Quantum Dynamics in Condensed Phase Simulations; Berne, B. J., Ciccotti, G., Coker, D. F., Eds.; World Scientific: Singapore, 1998; pp 385-404.
-
(1998)
Classical and Quantum Dynamics in Condensed Phase Simulations
, pp. 385-404
-
-
Jónsson, H.1
Mills, G.2
Jacobsen, K.W.3
-
19
-
-
0034513054
-
-
Henkelman, G.; Uberuaga, B. P.; Jónsson, H. J. Chem. Phys. 2000, 113, 9901-9904.
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 9901-9904
-
-
Henkelman, G.1
Uberuaga, B.P.2
Jónsson, H.3
-
22
-
-
0001361692
-
-
Kumeda, Y.; Wales, D. J.; Munro, L. J. Chem. Phys. Lett. 2001, 341, 185-194.
-
(2001)
Chem. Phys. Lett.
, vol.341
, pp. 185-194
-
-
Kumeda, Y.1
Wales, D.J.2
Munro, L.J.3
-
24
-
-
29244462339
-
-
Heyden, A.; Bell, A. T.; Keil, F. J. J. Chem. Phys. 2005, 123, 224101-224114.
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 224101-224114
-
-
Heyden, A.1
Bell, A.T.2
Keil, F.J.3
-
30
-
-
23044448427
-
-
Lloyd, L. D.; Johnston, R. L.; Salhi, S. J. Comput. Chem. 2005, 26, 1069-1078.
-
(2005)
J. Comput. Chem.
, vol.26
, pp. 1069-1078
-
-
Lloyd, L.D.1
Johnston, R.L.2
Salhi, S.3
-
31
-
-
84916234058
-
-
accessed 2014
-
OptBench. http://optbench.org/ (accessed 2014).
-
-
-
-
32
-
-
84886669787
-
-
Asenjo, D.; Stevenson, J. D.; Wales, D. J.; Frenkel, D. J. Phys. Chem. B 2013, 117, 12717-12723.
-
(2013)
J. Phys. Chem. B
, vol.117
, pp. 12717-12723
-
-
Asenjo, D.1
Stevenson, J.D.2
Wales, D.J.3
Frenkel, D.4
-
37
-
-
84874075287
-
-
Oakley, M. T.; Johnston, R. L.; Wales, D. J. Phys. Chem. Chem. Phys. 2013, 15, 3965-3976.
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, pp. 3965-3976
-
-
Oakley, M.T.1
Johnston, R.L.2
Wales, D.J.3
-
41
-
-
4243124919
-
-
Simons, J.; Jørgensen, P.; Taylor, H.; Ozment, J. J. Phys. Chem. 1983, 87, 2745-2753.
-
(1983)
J. Phys. Chem.
, vol.87
, pp. 2745-2753
-
-
Simons, J.1
Jørgensen, P.2
Taylor, H.3
Ozment, J.4
-
43
-
-
36549100828
-
-
Nichols, J.; Taylor, H.; Schmidt, P.; Simons, J. J. Chem. Phys. 1990, 92, 340-346.
-
(1990)
J. Chem. Phys.
, vol.92
, pp. 340-346
-
-
Nichols, J.1
Taylor, H.2
Schmidt, P.3
Simons, J.4
-
47
-
-
84902163719
-
-
Zeng, Y.; Xiao, P.; Henkelman, G. J. Chem. Phys. 2014, 140, 044115.
-
(2014)
J. Chem. Phys.
, vol.140
, pp. 044115
-
-
Zeng, Y.1
Xiao, P.2
Henkelman, G.3
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