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- Lixin Zhan, Bart Piwowar, Wing-Ki Liu, Po Jen Hsu, S. K. Lai, Jeff Z. Y. Chen
- The Journal of chemical physics
- 2004

We introduce a new optimization algorithm that combines the basin-hopping method, which can be used to efficiently map out an energy landscape associated with minima, with the multicanonical Monte Carlo method, which encourages the system to move out of energy traps during the computation. As an example of implementing the algorithm for the global… (More)

- Po Jen Hsu, S. K. Lai
- The Journal of chemical physics
- 2006

We report an optimization algorithm for studying bimetallic nanoclusters. The algorithm combines two state-of-the-art methods, the genetic algorithm and the basin hopping approach, widely employed in the literature for predicting structures of pure metallic and nonmetallic clusters. To critically test the present algorithm and its use in determining the… (More)

- Po Jen Hsu, J. S. Luo, S. K. Lai, J-F Wax, J-L Bretonnet
- The Journal of chemical physics
- 2008

The isothermal Brownian-type molecular dynamics simulation has been applied to study the melting behavior of bimetallic clusters. It was found that the specific heat and Lindermann-like parameter customarily used in bulk system to describe solid-liquid transition show incongruity in the predicted melting temperature T(melt). The underlying mechanisms that… (More)

- Ping-Han Tang, Ten-Ming Wu, Tsung-Wen Yen, S. K. Lai, Po Jen Hsu
- The Journal of chemical physics
- 2011

We perform isothermal Brownian-type molecular dynamics simulations to obtain the velocity autocorrelation function and its time Fourier-transformed power spectral density for the metallic cluster Ag(17)Cu(2). The temperature dependences of these dynamical quantities from T = 0 to 1500 K were examined and across this temperature range the cluster melting… (More)

- Po Jen Hsu, Siew Ann Cheong, S. K. Lai
- The Journal of chemical physics
- 2014

Folded conformations of proteins in thermodynamically stable states have long lifetimes. Before it folds into a stable conformation, or after unfolding from a stable conformation, the protein will generally stray from one random conformation to another leading thus to rapid fluctuations. Brief structural changes therefore occur before folding and unfolding… (More)

- Po Jen Hsu, S. K. Lai, Arnaldo Rapallo
- The Journal of chemical physics
- 2014

Improved basis sets for the study of polymer dynamics by means of the diffusion theory, and tests on a melt of cis-1,4-polyisoprene decamers, and a toluene solution of a 71-mer syndiotactic trans-1,2-polypentadiene were presented recently [R. Gaspari and A. Rapallo, J. Chem. Phys. 128, 244109 (2008)]. The proposed hybrid basis approach (HBA) combined two… (More)

- Ping-Han Tang, Ten-Ming Wu, Po Jen Hsu, S. K. Lai
- The Journal of chemical physics
- 2012

This paper studies the melting behavior of Ag(14) cluster employing the instantaneous normal mode (INM) analysis that was previously developed for bimetallic cluster Ag(17)Cu(2). The isothermal Brownian-type molecular dynamics simulation is used to generate atom configurations of Ag(14) at different temperatures up to 1500 K. At each temperature, these… (More)

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