-
1
-
-
21544442740
-
Computer simulation study of free energy barriers in crystal nucleation
-
J.S. VanDuijneveldt and D. Frenkel, Computer simulation study of free energy barriers in crystal nucleation, J. Chem. Phys. 96 (1992), pp. 4655-4658.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 4655-4658
-
-
Duijneveldt Van, J.S.1
Frenkel, D.2
-
2
-
-
79961212903
-
Freeenergy changes on freezing and melting ductile metals
-
R.M. Lynden-Bell, J.S. Vanduijneveldt, and D. Frenkel, Freeenergy changes on freezing and melting ductile metals, Mol. Phys. 80 (1993), pp. 801-814.
-
(1993)
Mol. Phys.
, vol.80
, pp. 801-814
-
-
Lynden-Bell, R.M.1
Vanduijneveldt, J.S.2
Frenkel, D.3
-
3
-
-
16444385400
-
Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid
-
G. Torrie and J. Valleau, Monte Carlo free energy estimates using non-Boltzmann sampling: application to the sub-critical Lennard- Jones fluid, Chem. Phys. Lett. 28 (1974), pp. 578-581.
-
(1974)
Chem. Phys. Lett.
, vol.28
, pp. 578-581
-
-
Torrie, G.1
Valleau, J.2
-
4
-
-
33646436227
-
Bond-orientational order in liquids and glasses
-
P.J. Steinhardt, D.R. Nelson, and M. Ronchetti, Bond-orientational order in liquids and glasses, Phys. Rev. B. 28 (1983), pp. 784-805.
-
(1983)
Phys. Rev. B.
, vol.28
, pp. 784-805
-
-
Steinhardt, P.J.1
Nelson, D.R.2
Ronchetti, M.3
-
6
-
-
33748517436
-
Freezing of a Lennard-Jones fluid: From nucleation to spinodal regime
-
F. Trudu, D. Donadio, and M. Parrinello, Freezing of a Lennard- Jones fluid: from nucleation to spinodal regime, Phys. Rev. Lett. 97 (2006), 105701.
-
(2006)
Phys. Rev. Lett.
, vol.97
, pp. 105701
-
-
Trudu, F.1
Donadio, D.2
Parrinello, M.3
-
7
-
-
42449095069
-
Metadynamics simulations of ice nucleation and growth
-
D. Quigley and P.M. Rodger, Metadynamics simulations of ice nucleation and growth, J. Chem. Phys. 128 (2008), 154518.
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 154518
-
-
Quigley, D.1
Rodger, P.M.2
-
8
-
-
45149111604
-
Free energy and structure of calcium carbonate nanoparticles during early stages of crystallization
-
D. Quigley and P.M. Rodger, Free energy and structure of calcium carbonate nanoparticles during early stages of crystallization, J. Chem. Phys. 128 (2008), 221101.
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 221101
-
-
Quigley, D.1
Rodger, P.M.2
-
9
-
-
73349120810
-
-
DL-POLY is a molecular dynamics simulation package written by W. Smith, T.R. Forester, and I.T. Todorov and has been obtained from STFC's Daresbury Laboratory via the website
-
DL-POLY is a molecular dynamics simulation package written by W. Smith, T.R. Forester, and I.T. Todorov and has been obtained from STFC's Daresbury Laboratory via the website http://www. ccp5.ac.uk/DL-POLY.
-
-
-
-
10
-
-
0001603545
-
DL-POLY: Application to molecular simulation
-
W. Smith, C.W. Yong, and P.M. Rodger, DL-POLY: application to molecular simulation, Mol. Simul. 28 (2002), pp. 385-471.
-
(2002)
Mol. Simul.
, vol.28
, pp. 385-471
-
-
Smith, W.1
Yong, C.W.2
Rodger, P.M.3
-
11
-
-
17444412296
-
Assessing the accuracy of metadynamics
-
A. Laio, A. Rodriguez-Fortea, F.L. Gervasio, M. Ceccarelli, and M. Parrinello, Assessing the accuracy of metadynamics, J. Phys. Chem. B 109 (2005), pp. 6714-6721.
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 6714-6721
-
-
Laio, A.1
Rodriguez-Fortea, A.2
Gervasio, F.L.3
Ceccarelli, M.4
Parrinello, M.5
-
12
-
-
33947208885
-
Computing free energies and accelerating rare events with metadynamics
-
M. Ferrario, G. Ciccotti, and K. Binder, eds., Springer, Berlin/Heidelberg, New York
-
A. Laio and M. Parrinello, Computing Free Energies and Accelerating Rare Events with Metadynamics, in Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology volume 1,M. Ferrario, G. Ciccotti, and K. Binder, eds., Springer, Berlin/Heidelberg, New York, 2006, pp. 315-417.
-
(2006)
Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology
, vol.1
, pp. 315-417
-
-
Laio, A.1
Parrinello, M.2
-
13
-
-
41049098084
-
Liquid-solid coexistence via the metadynamics approach
-
S. Prestipino and P.V. Giaquinta, Liquid-solid coexistence via the metadynamics approach, J. Chem. Phys. 128 (2008), 114707.
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 114707
-
-
Prestipino, S.1
Giaquinta, P.V.2
-
14
-
-
34249071886
-
A bias-exchange approach to protein folding
-
S. Piana and A. Laio, A bias-exchange approach to protein folding, J. Phys. Chem. B 111 (2007), pp. 4553-4559.
-
(2007)
J. Phys. Chem. B
, vol.111
, pp. 4553-4559
-
-
Piana, S.1
Laio, A.2
-
15
-
-
33846946504
-
From A to B in free energy space
-
D. Branduardi, F.L. Gervasio, and M. Parrinello, From A to B in free energy space, J. Chem. Phys. 126 (2007), 054103.
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 054103
-
-
Branduardi, D.1
Gervasio, F.L.2
Parrinello, M.3
-
16
-
-
0038388739
-
Nucleation of crystalline phases of water in homogeneous and inhomogeneous environments
-
R. Radhakrishnan and B.L. Trout, Nucleation of crystalline phases of water in homogeneous and inhomogeneous environments, Phys. Rev. Lett. 90 (2003), pp. 1786-1796.
-
(2003)
Phys. Rev. Lett.
, vol.90
, pp. 1786-1796
-
-
Radhakrishnan, R.1
Trout, B.L.2
-
18
-
-
0000685148
-
A new order parameter for tetrahedral configurations
-
P.L. Chau and A.J. Hardwick, A new order parameter for tetrahedral configurations, Mol. Phys. 93 (1998), pp. 511-518.
-
(1998)
Mol. Phys.
, vol.93
, pp. 511-518
-
-
Chau, P.L.1
Hardwick, A.J.2
-
19
-
-
17144380812
-
Topological defects and bulk melting of hexagonal ice
-
D. Donadio, P. Raiteri, and M. Parrinello, Topological defects and bulk melting of hexagonal ice, J. Phys. Chem. B 109 (2005), pp. 5421-5424.
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 5421-5424
-
-
Donadio, D.1
Raiteri, P.2
Parrinello, M.3
-
20
-
-
33845388640
-
Finite-size effects in simulations of nucleation
-
J. Wedekind, D. Reguera, and R. Strey, Finite-size effects in simulations of nucleation, J. Chem. Phys. 125 (2006), 214505.
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 214505
-
-
Wedekind, J.1
Reguera, D.2
Strey, R.3
-
21
-
-
0037187632
-
Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing
-
M. Matsumoto, S. Saito, and I. Ohmine, Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing, Nature 416 (2002), pp. 409-413.
-
(2002)
Nature
, vol.416
, pp. 409-413
-
-
Matsumoto, M.1
Saito, S.2
Ohmine, I.3
-
22
-
-
84946647889
-
Thermodynamic and structural properties of model systems at solid-fluid coexistence. II. Melting and sublimation of Lennard-Jonesium
-
R. Agrawal and D.A. Kofke, Thermodynamic and structural properties of model systems at solid-fluid coexistence. II. Melting and sublimation of Lennard-Jonesium, Mol. Phys. 85 (1995), pp. 43-59.
-
(1995)
Mol. Phys.
, vol.85
, pp. 43-59
-
-
Agrawal, R.1
Kofke, D.A.2
-
23
-
-
2742574917
-
Simulation of homogeneous crystal nucleation close to coexistence
-
P.R. Tenwolde, M.J. Ruiz-Montero, and D. Frenkel, Simulation of homogeneous crystal nucleation close to coexistence, Faraday Discuss. 104 (1996), pp. 93-110.
-
(1996)
Faraday Discuss
, vol.104
, pp. 93-110
-
-
Tenwolde, P.R.1
Ruiz-Montero, M.J.2
Frenkel, D.3
-
24
-
-
34547853580
-
Order-parameter-based Monte-Carlo simulation of crystallization
-
M. Chopra, M. Müller, and J. de Pablo, Order-parameter-based Monte-Carlo simulation of crystalization, J. Chem. Phys. 124 (2006), 134102.
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 134102
-
-
Chopra, M.1
Müller, M.2
De Pablo, J.3
-
25
-
-
27744538230
-
Interplay between structure and size in a critical crystal nucleus
-
D. Moroni, P.R. ten Wolde, and P.G. Bolhuis, Interplay between structure and size in a critical crystal nucleus, Phys. Rev. Lett. 94 (2005), 235703.
-
(2005)
Phys. Rev. Lett.
, vol.94
, pp. 235703
-
-
Moroni, D.1
Wolde Ten, P.R.2
Bolhuis, P.G.3
-
26
-
-
0038207911
-
Nucleation of hexagonal ice (Ih) in liquid water
-
R. Radhakrishnan and B.L. Trout, Nucleation of hexagonal ice (Ih) in liquid water, J. Am. Chem. Soc. 125 (2003), pp. 7743-7747.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 7743-7747
-
-
Radhakrishnan, R.1
Trout, B.L.2
-
27
-
-
1542426158
-
Numerical prediction of absolute crystallization rates in hard-sphere colloids
-
S. Auer and D. Frenkel, Numerical prediction of absolute crystallization rates in hard-sphere colloids, J. Chem. Phys. 120 (2004), 3015-3029.
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 3015-3029
-
-
Auer, S.1
Frenkel, D.2
-
29
-
-
18844394254
-
Molecular simulation of the homogeneous crystal nucleation of carbon dioxide
-
J.M. Leyssale, J. Delhommelle, and C. Millot, Molecular simulation of the homogeneous crystal nucleation of carbon dioxide, J. Chem. Phys. 122 (2005), 184518.
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 184518
-
-
Leyssale, J.M.1
Delhommelle, J.2
Millot, C.3
-
30
-
-
0347802347
-
Numerical evidence for bcc ordering at the surface of a critical fcc nucleus
-
P.R. Tenwolde, M.J. Ruizmontero, and D. Frenkel, Numerical evidence for bcc ordering at the surface of a critical fcc nucleus, Phys. Rev. Lett. 75 (1995), pp. 2714-2717.
-
(1995)
Phys. Rev. Lett.
, vol.75
, pp. 2714-2717
-
-
Tenwolde, P.R.1
Ruizmontero, M.J.2
Frenkel, D.3
-
31
-
-
0001626776
-
Adaptive umbrella sampling: Self-consistent determination of the non-Boltzmann bias
-
M. Mezei, Adaptive umbrella sampling: self-consistent determination of the non-Boltzmann bias, J. Comp. Phys. 68 (1985), pp. 237-248.
-
(1985)
J. Comp. Phys.
, vol.68
, pp. 237-248
-
-
Mezei, M.1
-
32
-
-
17444362272
-
A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions
-
B. Ensing, A. Laio, M. Parrinello, and M.L. Klein, A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions, J. Phys. Chem. B 109 (2005), pp. 6676-6687.
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 6676-6687
-
-
Ensing, B.1
Laio, A.2
Parrinello, M.3
Klein, M.L.4
-
33
-
-
34249022037
-
On the convergence improvement in the metadynamics simulations: A Wang-Landau recursion approach
-
D. Min, Y. Lui, W. Carbone, and I. Yang, On the convergence improvement in the metadynamics simulations: a Wang-Landau recursion approach, J. Chem. Phys. 126 (2007), 194104.
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 194104
-
-
Min, D.1
Lui, Y.2
Carbone, W.3
Yang, I.4
-
34
-
-
6644221271
-
Efficient, multiple-range random walk algorithm to calculate the density of states
-
F. Wang and D.P. Landau, Efficient, multiple-range random walk algorithm to calculate the density of states, Phys. Rev. Lett. 86 (2001), pp. 2050-2053.
-
(2001)
Phys. Rev. Lett.
, vol.86
, pp. 2050-2053
-
-
Wang, F.1
Landau, D.P.2
-
35
-
-
73349122193
-
-
D. Quigley, C.L. Freeman, P.M. Rodger, and J.H. Harding, in preparation
-
D. Quigley, C.L. Freeman, P.M. Rodger, and J.H. Harding, in preparation.
-
-
-
-
36
-
-
38349091489
-
Well-tempered metadynamics: A smoothly converging and tunable free-energy method
-
A. Barducci, G. Bussi, and M. Parrinello, Well-tempered metadynamics: a smoothly converging and tunable free-energy method, Phys. Rev. Lett. 100 (2008), 020603.
-
(2008)
Phys. Rev. Lett.
, vol.100
, pp. 020603
-
-
Barducci, A.1
Bussi, G.2
Parrinello, M.3
|