13 research outputs found
A Density Functional Approach to Hardness, Polarizability, and Valency of Molecules in Chemical Reactions
No full textComputational and Experimental Study of the Structure, Binding Preferences, and Spectroscopy of Nickel(II) and Vanadyl Porphyrins in Petroleum
No full textActivity Descriptor Identification for Oxygen Reduction on Nonprecious Electrocatalysts: Linking Surface Science to Coordination Chemistry
No full textFilled and Empty Orbital Interactions in a Planar Covalent Organic Framework on Graphene
No full textDensity Functional Theory Study of Transitional Metal Macrocyclic Complexes' Dioxygen-Binding Abilities and Their Catalytic Activities toward Oxygen Reduction Reaction
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Predictions of the Spin Configuration in Mn 12
No full textWe predict Heisenberg exchange coupling J values between all metal centers for two different Mn12-based molecular complexes. Both wheels are reported to have the ground spin state of multiplicity 15 and weak antiferromagnetic couplings between two identical halves. The correct sign and order of the exchange couplings for all six magnetic interactions are predicted for the first time and are in agreement with experimental observations. Empirical tuning of the Hubbard repulsion term U for both metal and ligand atoms and geometrical optimization of the ground spin state were found to be crucial for accurate prediction of J values in the magnetic wheels
Molecular Packing in Organic Solar Cell Materials: Insights from the Emission Line Shapes of P3HT/PCBM Polymer Blend Nanoparticles
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