Concept

Thermodynamic potential

Related publications (326)

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The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

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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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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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A complete description of thermodynamic stabilities of molecular crystals

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Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free energy differenc ...

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