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Bonding between strongly repulsive metal atoms: an oxymoron made real in a confined space of endohedral metallofullerenes
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ChemInform Abstract: Bonding Between Strongly Repulsive Metal Atoms: An Oxymoron Made Real in a Confined Space of Endohedral Metallofullerenes
AbstractReview: 187 refs.
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Correction to “Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in Molecules”
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Electron Density and Chemical Bonding II Theoretical Charge Density Studies Foreword
Multibody local approximation: Application to conformational entropy calculations on biomolecules
Multibody type expansions like mutual information expansions are widely used for computing or analyzing properties of large composite …
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Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in Molecules
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The Ehrenfest force field: Topology and consequences for the definition of an atom in a molecule
The Ehrenfest force is the force acting on the electrons in a molecule due to the presence of the other electrons and the nuclei. There …
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Theoretical Study of the Oxidation of Histidine by Singlet Oxygen
AbstractHerein we present a theoretical study of the reaction of singlet oxygen with histidine performed both in the gas phase and in …
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Ab Initio Benchmark Calculations on Ca(II) Complexes and Assessment of Density Functional Theory Methodologies
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Electron number distribution functions with iterative Hirshfeld atoms
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