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Showing 1 to 3 of 3 for “"Atoms in molecules theory"”.
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Fluid-phase thermodynamics from molecular-level properties and interactions based in quantum theory
… the group-contribution concepts most utilized in chemical engineering. Computational chemistry software is used to define the geometries and electron density profiles of target molecules. Atoms in Molecules theory and associated software packages are used to calculate rigorous properties of the …
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Evaluation of UNIFAC group interaction parameters usijng properties based on quantum mechanical calculations
… estimation of mixture behavior but unable to distinguish between isomers. Atoms in Molecules (AIM) theory can solve these problems by using quantum mechanics and computational chemistry to compute atomic contributions to molecular properties and to intermolecular interactions. Rigorously defined …
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The electron density : a bridge between exact quantum mechanics and fuzzy chemical concepts
… topic under constant debate. What is known about individual molecular properties and functional groups is often taught and rationalized by explaining Lewis structures, which, in turn, make extensive use of the valence concept. The valence concept distinguishes between electrons, which do not …