-
3
-
-
18344378985
-
Scaling Concepts for the Dynamics of Viscous Liquids near an Ideal Glassy State
-
Kirkpatrick, T. R.; Thirumalai, D.; Wolynes, P. G. Scaling Concepts for the Dynamics of Viscous Liquids near an Ideal Glassy State Phys. Rev. A 1989, 40, 1045
-
(1989)
Phys. Rev. A
, vol.40
, pp. 1045
-
-
Kirkpatrick, T.R.1
Thirumalai, D.2
Wolynes, P.G.3
-
4
-
-
37649026855
-
Energy Barriers and Activated Dynamics in a Supercooled Lennard-Jones Liquid
-
Doliwa, B.; Heuer, A. Energy Barriers and Activated Dynamics in a Supercooled Lennard-Jones Liquid Phys. Rev. E 2003, 67 031506
-
(2003)
Phys. Rev. e
, vol.67
, pp. 031506
-
-
Doliwa, B.1
Heuer, A.2
-
5
-
-
55349083642
-
Energy Landscapes for Diffusion: Analysis of Cage-breaking Processes
-
de Souza, V. K.; Wales, D. J. Energy Landscapes for Diffusion: Analysis of Cage-breaking Processes J. Chem. Phys. 2008, 129 164507
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 164507
-
-
De Souza, V.K.1
Wales, D.J.2
-
6
-
-
0028924552
-
Navigating the folding routes
-
Wolynes, P.; Onuchic, J.; Thirumalai, D. Navigating the folding routes Science 1995, 267, 1619-1620
-
(1995)
Science
, vol.267
, pp. 1619-1620
-
-
Wolynes, P.1
Onuchic, J.2
Thirumalai, D.3
-
7
-
-
33751283977
-
Potential Energy and Free Energy Landscapes
-
Wales, D. J.; Bogdan, T. V. Potential Energy and Free Energy Landscapes J. Phys. Chem. B 2006, 110, 20765-20776
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 20765-20776
-
-
Wales, D.J.1
Bogdan, T.V.2
-
9
-
-
77953560530
-
Coexistence in Small Inert-gas Clusters
-
Wales, D. J. Coexistence in Small Inert-gas Clusters Mol. Phys. 1993, 78, 151-171
-
(1993)
Mol. Phys.
, vol.78
, pp. 151-171
-
-
Wales, D.J.1
-
10
-
-
36449001250
-
An Order-Parameter Approach to Coexistence in Atomic Clusters
-
Doye, J. P. K.; Wales, D. J. An Order-Parameter Approach to Coexistence in Atomic Clusters J. Chem. Phys. 1995, 102, 9673-9688
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 9673-9688
-
-
Doye, J.P.K.1
Wales, D.J.2
-
11
-
-
56649088054
-
Free Energy Surfaces from an Extended Harmonic Superposition Approach and Kinetics for Alanine Dipeptide
-
Strodel, B.; Wales, D. J. Free Energy Surfaces from an Extended Harmonic Superposition Approach and Kinetics for Alanine Dipeptide Chem. Phys. Lett. 2008, 466, 105-115
-
(2008)
Chem. Phys. Lett.
, vol.466
, pp. 105-115
-
-
Strodel, B.1
Wales, D.J.2
-
12
-
-
33748761274
-
Catchment Region Partitioning of Energy Hypersurfaces, i
-
Mezey, P. G. Catchment Region Partitioning of Energy Hypersurfaces, I Theor. Chim. Acta 1981, 58, 309
-
(1981)
Theor. Chim. Acta
, vol.58
, pp. 309
-
-
Mezey, P.G.1
-
13
-
-
0000896649
-
On Simple Saddle Points of a Potential Surface, the Conservation of Nuclear Symmetry along Paths of Steepest Descent, and the Symmetry of Transition States
-
Pechukas, P. On Simple Saddle Points of a Potential Surface, the Conservation of Nuclear Symmetry along Paths of Steepest Descent, and the Symmetry of Transition States J. Chem. Phys. 1976, 64, 1516
-
(1976)
J. Chem. Phys.
, vol.64
, pp. 1516
-
-
Pechukas, P.1
-
14
-
-
0009990848
-
Basins of Attraction for Stationary Points on a Potential-Energy Surface
-
Wales, D. J. Basins of Attraction for Stationary Points on a Potential-Energy Surface J. Chem. Soc., Faraday Trans. 1992, 88, 653
-
(1992)
J. Chem. Soc., Faraday Trans.
, vol.88
, pp. 653
-
-
Wales, D.J.1
-
15
-
-
0000322994
-
Locating Stationary Points for Clusters in Cartesian Coordinates
-
Wales, D. J. Locating Stationary Points for Clusters in Cartesian Coordinates J. Chem. Soc., Faraday Trans. 1993, 89, 1305
-
(1993)
J. Chem. Soc., Faraday Trans.
, vol.89
, pp. 1305
-
-
Wales, D.J.1
-
16
-
-
0000560869
-
Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
-
Wales, D. J.; Doye, J. P. K. Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms J. Phys. Chem. A 1997, 101, 5111-5116
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 5111-5116
-
-
Wales, D.J.1
Doye, J.P.K.2
-
17
-
-
0023430366
-
Monte Carlo-Minimization Approach to the Multiple-Minima Problem in Protein Folding
-
Li, Z.; Scheraga, H. A. Monte Carlo-Minimization Approach to the Multiple-Minima Problem in Protein Folding Proc. Natl. Acad. Sci. U.S.A. 1987, 84, 6611
-
(1987)
Proc. Natl. Acad. Sci. U.S.A.
, vol.84
, pp. 6611
-
-
Li, Z.1
Scheraga, H.A.2
-
18
-
-
79960686587
-
Direct Determination of the Size of Basins of Attraction of Jammed Solids
-
Xu, N.; Frenkel, D.; Liu, A. J. Direct Determination of the Size of Basins of Attraction of Jammed Solids Phys. Rev. Lett. 2011, 106 245502
-
(2011)
Phys. Rev. Lett.
, vol.106
, pp. 245502
-
-
Xu, N.1
Frenkel, D.2
Liu, A.J.3
-
19
-
-
0003982971
-
-
Springer Science+Business Media: New York, NY, U.S.A.
-
Nocedal, J.; Wright, S. Numerical Optimization; Springer Science+Business Media: New York, NY, U.S.A., 1999.
-
(1999)
Numerical Optimization
-
-
Nocedal, J.1
Wright, S.2
-
22
-
-
77958398767
-
The Convergence of a Class of Double-rank Minimization Algorithms 1. General Considerations
-
Broyden, C. G. The Convergence of a Class of Double-rank Minimization Algorithms 1. General Considerations IMA J. Appl. Math. 1970, 6, 76-90
-
(1970)
IMA J. Appl. Math.
, vol.6
, pp. 76-90
-
-
Broyden, C.G.1
-
23
-
-
0014825610
-
A New Approach to Variable Metric Algorithms
-
Fletcher, R. A New Approach to Variable Metric Algorithms Comput. J. 1970, 13, 317-322
-
(1970)
Comput. J.
, vol.13
, pp. 317-322
-
-
Fletcher, R.1
-
24
-
-
84966251980
-
A Family of Variable-Metric Methods Derived by Variational Means
-
Goldfarb, D. A Family of Variable-Metric Methods Derived by Variational Means Math. Comput. 1970, 24, 23-26
-
(1970)
Math. Comput.
, vol.24
, pp. 23-26
-
-
Goldfarb, D.1
-
25
-
-
84968497764
-
Conditioning of Quasi-Newton Methods for Function Minimization
-
Shanno, D. F. Conditioning of Quasi-Newton Methods for Function Minimization Math. Comput. 1970, 24, 647-656
-
(1970)
Math. Comput.
, vol.24
, pp. 647-656
-
-
Shanno, D.F.1
-
27
-
-
0028511736
-
Line Search Algorithms with Guaranteed Sufficient Decrease
-
More, J. J.; Thuente, D. J. Line Search Algorithms with Guaranteed Sufficient Decrease ACM Trans. Math. Software 1994, 20, 286-307
-
(1994)
ACM Trans. Math. Software
, vol.20
, pp. 286-307
-
-
More, J.J.1
Thuente, D.J.2
-
28
-
-
33646887390
-
On the Limited Memory BFGS method for Large Scale Optimization
-
Liu, D. C.; Nocedal, J. On the Limited Memory BFGS method for Large Scale Optimization Math. Program. 1989, 45, 503-528
-
(1989)
Math. Program.
, vol.45
, pp. 503-528
-
-
Liu, D.C.1
Nocedal, J.2
-
29
-
-
0031345518
-
Algorithm 778. L-BFGS-B: Fortran Subroutines for Large-Scale Bound Constrained Optimization
-
Zhu, C.; Byrd, R. H.; Lu, P.; Nocedal, J. Algorithm 778. L-BFGS-B: Fortran Subroutines for Large-Scale Bound Constrained Optimization ACM Trans. Math. Software 1997, 23, 550-560
-
(1997)
ACM Trans. Math. Software
, vol.23
, pp. 550-560
-
-
Zhu, C.1
Byrd, R.H.2
Lu, P.3
Nocedal, J.4
-
30
-
-
0000732463
-
A Limited Memory Algorithm for Bound Constrained Optimization
-
Byrd, R.; Lu, P.; Nocedal, J.; Zhu, C. A Limited Memory Algorithm for Bound Constrained Optimization SIAM J. Sci. Comput. 1995, 16, 1190-1208
-
(1995)
SIAM J. Sci. Comput.
, vol.16
, pp. 1190-1208
-
-
Byrd, R.1
Lu, P.2
Nocedal, J.3
Zhu, C.4
-
31
-
-
84855220977
-
Remark on "algorithm 778: L-BFGS-B: Fortran Subroutines for Large-Scale Bound Constrained Optimization"
-
Morales, J. L.; Nocedal, J. Remark on "Algorithm 778: L-BFGS-B: Fortran Subroutines for Large-Scale Bound Constrained Optimization" ACM Trans. Math. Software 2011, 38, 7:1-7:4
-
(2011)
ACM Trans. Math. Software
, vol.38
, pp. 71-74
-
-
Morales, J.L.1
Nocedal, J.2
-
32
-
-
33750474087
-
Structural Relaxation Made Simple
-
Bitzek, E.; Koskinen, P.; Gähler, F.; Moseler, M.; Gumbsch, P. Structural Relaxation Made Simple Phys. Rev. Lett. 2006, 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
-
33
-
-
0000135303
-
Methods of Conjugate Gradients for Solving Linear Systems
-
Hestenes, M. R.; Stiefel, E. Methods of Conjugate Gradients for Solving Linear Systems J. Res. Natl. Bur. Stand. (U. S.) 1952, 49, 409-436
-
(1952)
J. Res. Natl. Bur. Stand. (U. S.)
, vol.49
, pp. 409-436
-
-
Hestenes, M.R.1
Stiefel, E.2
-
34
-
-
0001195575
-
On the Determination of Molecular Fields. II. from the Equation of State of a Gas
-
Lennard-Jones, J. E. On the Determination of Molecular Fields. II. From the Equation of State of a Gas Proc. R. Soc. A 1924, 106, 463-477
-
(1924)
Proc. R. Soc. A
, vol.106
, pp. 463-477
-
-
Lennard-Jones, J.E.1
-
35
-
-
36849132554
-
Interaction of the van der Waals Type between Three Atoms
-
Axilrod, B. M.; Teller, E. Interaction of the van der Waals Type between Three Atoms J. Chem. Phys. 1943, 11, 299-300
-
(1943)
J. Chem. Phys.
, vol.11
, pp. 299-300
-
-
Axilrod, B.M.1
Teller, E.2
-
36
-
-
0000771828
-
Structural and Topological Consequences of Anisotropic Interactions in Clusters
-
Wales, D. J. Structural and Topological Consequences of Anisotropic Interactions in Clusters J. Chem. Soc., Faraday Trans. 1990, 86, 3505-3517
-
(1990)
J. Chem. Soc., Faraday Trans.
, vol.86
, pp. 3505-3517
-
-
Wales, D.J.1
-
37
-
-
0642334817
-
Systematic Investigation of the Structures and Rearrangements of 6-Atom Clusters Bound by a Model Anisotropic Potential
-
Doye, J. P. K.; Wales, D. J. Systematic Investigation of the Structures and Rearrangements of 6-Atom Clusters Bound by a Model Anisotropic Potential J. Chem. Soc., Faraday Trans. 1992, 88, 3295-3304
-
(1992)
J. Chem. Soc., Faraday Trans.
, vol.88
, pp. 3295-3304
-
-
Doye, J.P.K.1
Wales, D.J.2
-
38
-
-
0039725032
-
When Do Gradient Optimizations Converge to Saddle-Points?
-
Uppenbrink, J.; Wales, D. J. When Do Gradient Optimizations Converge to Saddle-Points? Chem. Phys. Lett. 1992, 190, 447-452
-
(1992)
Chem. Phys. Lett.
, vol.190
, pp. 447-452
-
-
Uppenbrink, J.1
Wales, D.J.2
-
39
-
-
37049182192
-
Chaos, Strange Attractors, and Fractal Basin Boundaries in Nonlinear Dynamics
-
Grebogi, C.; Ott, E.; Yorke, J. A. Chaos, Strange Attractors, and Fractal Basin Boundaries in Nonlinear Dynamics Science 1987, 238, 632-638
-
(1987)
Science
, vol.238
, pp. 632-638
-
-
Grebogi, C.1
Ott, E.2
Yorke, J.A.3
|