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Items: 1 to 20 of 88

1.

Communication: Certifying the potential energy landscape.

Mehta D, Hauenstein JD, Wales DJ.

J Chem Phys. 2013 May 7;138(17):171101. doi: 10.1063/1.4803162.

PMID:
23656107
2.

Certification and the potential energy landscape.

Mehta D, Hauenstein JD, Wales DJ.

J Chem Phys. 2014 Jun 14;140(22):224114. doi: 10.1063/1.4881638.

PMID:
24929381
3.

Effect of compression on the global optimization of atomic clusters

Doye JP.

Phys Rev E Stat Phys Plasmas Fluids Relat Interdiscip Topics. 2000 Dec;62(6 Pt B):8753-61.

PMID:
11138178
4.

Symmetrisation schemes for global optimisation of atomic clusters.

Oakley MT, Johnston RL, Wales DJ.

Phys Chem Chem Phys. 2013 Mar 21;15(11):3965-76. doi: 10.1039/c3cp44332a.

PMID:
23389762
5.

Exploring the potential energy landscape of the Thomson problem via Newton homotopies.

Mehta D, Chen T, Morgan JW, Wales DJ.

J Chem Phys. 2015 May 21;142(19):194113. doi: 10.1063/1.4921163.

PMID:
26001453
6.

Energy landscape of a lennard-jones liquid: statistics of stationary points.

Broderix K, Bhattacharya KK, Cavagna A, Zippelius A, Giardina I.

Phys Rev Lett. 2000 Dec 18;85(25):5360-3.

PMID:
11135996
7.

Identifying communities within energy landscapes.

Massen CP, Doye JP.

Phys Rev E Stat Nonlin Soft Matter Phys. 2005 Apr;71(4 Pt 2):046101.

PMID:
15903720
8.

Finding all the stationary points of a potential-energy landscape via numerical polynomial-homotopy-continuation method.

Mehta D.

Phys Rev E Stat Nonlin Soft Matter Phys. 2011 Aug;84(2 Pt 2):025702.

PMID:
21929056
9.

Global potential energy minima of C60(H2O)n clusters.

Hernández-Rojas J, Bretón J, Gomez Llorente JM, Wales DJ.

J Phys Chem B. 2006 Jul 13;110(27):13357-62.

PMID:
16821854
10.

Equilibrium thermodynamics from basin-sampling.

Bogdan TV, Wales DJ, Calvo F.

J Chem Phys. 2006 Jan 28;124(4):044102.

PMID:
16460144
11.

Clever and efficient method for searching optimal geometries of lennard-jones clusters.

Takeuchi H.

J Chem Inf Model. 2006 Sep-Oct;46(5):2066-70.

PMID:
16995737
12.

Potential energy landscapes for the 2D XY model: minima, transition states, and pathways.

Mehta D, Hughes C, Schröck M, Wales DJ.

J Chem Phys. 2013 Nov 21;139(19):194503. doi: 10.1063/1.4830400.

PMID:
24320335
13.

Structural relaxation in atomic clusters: master equation dynamics.

Miller MA, Doye JP, Wales DJ.

Phys Rev E Stat Phys Plasmas Fluids Relat Interdiscip Topics. 1999 Oct;60(4 Pt A):3701-18.

PMID:
11970203
14.

The performance of minima hopping and evolutionary algorithms for cluster structure prediction.

Schönborn SE, Goedecker S, Roy S, Oganov AR.

J Chem Phys. 2009 Apr 14;130(14):144108. doi: 10.1063/1.3097197.

PMID:
19368430
15.

Computing gap free Pareto front approximations with stochastic search algorithms.

Schütze O, Laumanns M, Tantar E, Coello CA, Talbi el-G.

Evol Comput. 2010 Spring;18(1):65-96. doi: 10.1162/evco.2010.18.1.18103.

PMID:
20064024
16.

Parallel random tunneling algorithm for structural optimization of Lennard-Jones clusters up to N=330.

Shao X, Jiang H, Cai W.

J Chem Inf Comput Sci. 2004 Jan-Feb;44(1):193-9.

PMID:
14741028
17.

PDECO: parallel differential evolution for clusters optimization.

Chen Z, Jiang X, Li J, Li S, Wang L.

J Comput Chem. 2013 May 5;34(12):1046-59. doi: 10.1002/jcc.23235.

PMID:
23483577
18.

Kinetic Transition Networks for the Thomson Problem and Smale's Seventh Problem.

Mehta D, Chen J, Chen DZ, Kusumaatmaja H, Wales DJ.

Phys Rev Lett. 2016 Jul 8;117(2):028301. doi: 10.1103/PhysRevLett.117.028301.

PMID:
27447530
19.

A detailed investigation on the global minimum structures of mixed rare-gas clusters: geometry, energetics, and site occupancy.

Marques JM, Pereira FB.

J Comput Chem. 2013 Mar 5;34(6):505-17. doi: 10.1002/jcc.23161.

PMID:
23108580
20.

A dynamic lattice searching method with interior operation for unbiased optimization of large Lennard-Jones clusters.

Shao X, Yang X, Cai W.

J Comput Chem. 2008 Aug;29(11):1772-9. doi: 10.1002/jcc.20938.

PMID:
18351615

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