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QTAIM partitioning

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2 results in Keywords: QTAIM partitioning

Theoretical and Computational Chemistry

Atomic Partitioning of the MPn (N=2,3,4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms (IQA) Method: A Fast and Accurate Electrostatic Potential Integral Approach

Mark A. Vincent, arnaldo silva, Paul Popelier

Version 1 posted 05 June 2019

448

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Theoretical and Computational Chemistry

Solving the Problem of Aqueous pKa Prediction for Tautomerizable Compounds Using Equilibrium Bond Lengths

Beth A. Caine, Maddalena Bronzato, Torquil Fraser, Nathan Kidley, Christophe Dardonville, Paul Popelier

Version 1 posted 06 September 2019

434

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