Tuning the Size and Geometry of Heteroleptic Coordination Cages by Varying the Ligand Bent Angle

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Structural and electronic factors are crucial to rationalizethedifferent N,O or N,N chelating coordination of pyrazolones containinga pyridine ring. The reactivity of proligand 3-phenyl-1-(pyridin-2-yl)-5-pyrazolone(HLpy,ph) with the (arene)Ru(II) fragment ...

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We present a first-principles study of the low-temperature rhombohedral phase of BaTiO3 using Hubbardcorrected density-functional theory. By employing density-functional perturbation theory, we compute the onsite Hubbard U for Ti(3d) states and the intersi ...

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Genome duplication, transcription, and translation are among many crucial cellular processes that need to be performed with high fidelity. However, those extremely low error rates cannot be explained with simple equilibrium thermodynamic considerations. Th ...

Tuning the Size and Geometry of Heteroleptic Coordination Cages by Varying the Ligand Bent Angle

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Steric and Electronic Effects Responsible for N,O- or N,N-Chelating Coordination of Pyrazolones Containing a Pyridine Ring in Ruthenium Arene Systems

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Grand canonical Brownian dynamics simulations of adsorption and self-assembly of SAS-6 rings on a surface

Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO3

Influence of temperature on phase assemblages of belite-ye'elimite cement

Individual and combined benefits of different nonequilibrium proofreading mechanisms