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Atomic velocity projection method: a new analysis method for vibrational spectra in terms of internal coordinates for a better understanding of zeolite nanogrowth
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The significance of parameters in charge equilibration models
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Calculating reaction rates with partial Hessians: Validation of the mobile block Hessian approach
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The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data
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Vibrational modes in partially optimized molecular systems
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The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data
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The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data