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Performance of van der Waals Corrected Functionals for Guest Adsorption in the M-2(dobdc) Metal-Organic Frameworks

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Performance of van der Waals Corrected Functionals for Guest Adsorption in the M-2(dobdc) Metal-Organic Frameworks

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An In-Situ Neutron Diffraction and DFT Study of Hydrogen Adsorption in a Sodalite-Type Metal-Organic Framework, Cu-BTTri

Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations

Regularity for general functionals with double phase

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First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

Development of Accurate and Efficient Electronic Structure Approaches for the Description of Organic Systems

Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systems

Minimizing movements along a sequence of functionals and curves of maximal slope

Variational minimization of orbital-density-dependent functionals

Renormalization of myoglobin-ligand binding energetics by quantum many-body effects