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Showing 1 to 2 of 2 for “"denisty functional theory"”.
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Molecular electrocatalysis of hydrogen evolution: catalytic design studied by density functional theory
… for a variety of complexes with density functional theory in conjunction with appropriate experimental references in order to characterize the thermodynamics of the free energy of reaction for proton reduction catalysis. Cobalt diglyoxime catalysts, such as Co(dmgBF2)2 (dmg = …
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Evaluation of Thermal Effects and Lattice Vibrations in Molecular Crystals
… work is complemented with solid-state density functional theory calculations, enabling for the evaluation of the energetics of the studied systems, providing insight into the relative stabilities of the studied systems over a range of temperatures, and can even elucidate the mechanisms by which …