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Optimal and continuous multilattice embedding | Science Advances
Acetylene Semi-Hydrogenation on a Perovskite Oxyhydride Surface: Insights from First Principles and Microkinetic Modeling | ACS Catalysis
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Plasmonic Energetic Electrons Drive CO2 Reduction on Defective Cu2O | ACS Catalysis
Theory of Anisotropic Metal Nanostructures | Chemical Reviews
Over 65% Sunlight Absorption in a 1 μm Si Slab with Hyperuniform Texture | ACS Photonics
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Ultrastable atomically precise chiral silver clusters with more than 95% quantum efficiency | Science Advances
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Thiolate-Capped Silver Nanoparticles: Discerning Direct Grafting from Sulfidation at the Metal–Ligand Interface by Interrogating the Sulfur Atom | The Journal of Physical Chemistry C
Predicting Solvent Effects on SN2 Reaction Rates: Comparison of QM/MM, Implicit, and MM Explicit Solvent Models | The Journal of Physical Chemistry B
Norm-Conserving 4f-in-Core Pseudopotentials and Basis Sets Optimized for Trivalent Lanthanides (Ln = Ce–Lu) | Journal of Chemical Theory and Computation
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Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions | The Journal of Physical Chemistry A
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