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The Journal of Chemical Physics|April 20, 2005
Free energy profile along a discretized reaction path via the hyperplane constraint force and torqueKonstantin N Kudin, Roberto Car
The Journal of Chemical Physics|April 20, 2005
Validation of the density-functional based tight-binding approximation method for the calculation of reaction energies and other dataThomas Krüger, Marcus Elstner, Peter Schiffels, et al.
The Journal of Chemical Physics|April 20, 2005
Combining smart darting with parallel tempering using Eckart space: application to Lennard-Jones clustersPablo Nigra, David L Freeman, J D Doll
The Journal of Chemical Physics|April 20, 2005
First principles study of the carbon-(silicon-) doped La13 clustersDong-Bo Zhang, Jiang Shen, Nan-Xian Chen
The Journal of Chemical Physics|April 20, 2005
Ozonolysis of alpha-pinene and beta-pinene: kinetics and mechanismDan Zhang, Renyi Zhang
The Journal of Chemical Physics|April 20, 2005
The melting temperature of the most common models of waterC Vega, E Sanz, J L F Abascal
The Journal of Chemical Physics|April 20, 2005
On the coupling between molecular diffusion and solvation shell exchangeKlaus B Møller, Rossend Rey, Marco Masia, et al.
The Journal of Chemical Physics|April 20, 2005
A new force field for atomistic simulations of aqueous tertiary butanol solutionsMaeng Eun Lee, Nico F A van der Vegt
The Journal of Chemical Physics|April 20, 2005
Exact sequence analysis for three-dimensional hydrophobic-polar lattice proteinsReinhard Schiemann, Michael Bachmann, Wolfhard Janke
The Journal of Chemical Physics|April 20, 2005
Controlling the size of nanostructures in thin films via blending of block copolymers and homopolymersJuan Peng, Xiang Gao, Yuhan Wei, et al.
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