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Theoretical investigation of silica nanoparticles in zeolite aggregation
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Formation mechanisms for new zeolite materials from a molecular modeling perspective
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Calculating reaction rates with partial Hessians: Validation of the mobile block Hessian approach
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ZEOBUILDER: A GUI toolkit for the construction of complex molecular structures on the nanoscale with building blocks
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MD-TRACKS: A Productive Solution for the Advanced Analysis of Molecular Dynamics and Monte Carlo simulations
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MFI fingerprint: How pentasil-induced IR bands shift during zeolite nanogrowth
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Temperature study of a glycine radical in the solid state adopting a DFT periodic approach: Vibrational analysis and comparison with EPR experiments
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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