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Paul L. A. Popelier

University of Manchester

279

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Electrostatics Explains the Reverse Lewis Acidity of BH3 and Boron Trihalides: Infrared Intensities and a Relative Energy Gradient (REG) Analysis of IQA Energies.

2021 Journal of Physical Chemistry A
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DL_FFLUX: a parallel, quantum chemical topology force field

2021 ChemRxiv
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Electrostatics explains the reverse Lewis Acidity of BH3 and Boron Trihalides: Infrared Intensities and a Relative

2021 Journal of Physical Chemistry A
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The Relationship between Enzyme Conformational Change, Proton Transfer, and Phosphoryl Transfer in β-Phosphoglucomutase

2021 ACS Catalysis
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DL_FFLUX: A Parallel, Quantum Chemical Topology Force Field.

2021 Journal of Chemical Theory and Computation
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An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation.

2020 Molecules
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A Comparison of the Interacting Quantum Atoms (IQA) Analysis of the Two-Particle Density-Matrices of MP4SDQ and CCSD

2020 Zeitschrift für anorganische und allgemeine Chemie
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Directionality of Halogen Bonds: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study

2019 ChemPhysChem
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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

2019 Journal of Computational Chemistry
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Front Cover: Does the Intra‐Atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy? (ChemistryOpen 5/2019)

2019 ChemistryOpen
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