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- 2022
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QM/MM Study of Partial Dissociation of S2B for the E2 Intermediate of Nitrogenase
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- Contribution to journal › Article
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Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B
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- Contribution to journal › Article
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Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate
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- Contribution to journal › Article
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Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks
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- Contribution to journal › Article
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Resonant inelastic soft x-ray scattering on LaPt2Si2
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- Contribution to journal › Article
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Periodic corner holes on the Si(111)-7×7 surface can trap silver atoms
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- Contribution to journal › Article
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Convergence of Electronic Structure Properties in Ionic Oxides Within a Fragment Approach
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- Contribution to journal › Article
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A program system for self-consistent embedded potentials for ionic crystals
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- Contribution to journal › Article
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Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks
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- Contribution to journal › Article
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Electronic polarization effects on membrane translocation of anti-cancer drugs
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- Contribution to journal › Article