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Steven K. Burger et al.
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L De Vico et al.
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T Bucko et al.
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HP Hratchian et al.
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DR Alfonso et al.
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P Maragakis et al.
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New sequential and parallel derivative-free algorithms for unconstrained minimization
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RM Lewis et al.
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Geometry optimization of large biomolecules in redundant internal coordinates
B Paizs et al.
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Linear scaling geometry optimisation and transition state search in hybrid delocalised internal coordinates
SR Billeter et al.
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