Prof Paul Popelier

Professor of Computational Chemistry

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Phone: +44 (0) 161 306 4511

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ORCID: 0000-0001-9053-1363
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Biography

Licentiaat in Chem., PhD in Structural Chem. (Univ. of Antwerpen, Belgium), Postdoctoral Fellowship (McMaster Univ., Canada), HCM Fellow (Univ.of Cambridge), DSc (UMIST), FRSC

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Publications

The Transferability of Topologically Partitioned Electron Correlation Energies in Water Clusters

Research output: Contribution to journal › Article

Substituent effects on the basicity (pKa) of aryl Q1 guanidines and 2-(arylimino)imidazolidines: correlations of pH-metric and UV-metric values with predictions from gas-phase ab initio bond lengths

Research output: Contribution to journal › Article

Rhorix: An Interface Between Quantum Chemical Topology and the 3D Graphics Program Blender

Research output: Contribution to journal › Article

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Student theses

Validation of the Quantum Chemical Topological Force Field

UoM administered thesis: Phd

Polarizable Multipolar Electrostatics Driven by Kriging Machine Learning for a Peptide Force Field: Assessment, Improvement and Up-Scaling.

UoM administered thesis: Phd

Computation Of Hydrogen Bond Basicity As A Descriptor In Bioisosterism: A Quantum Chemical Topology Perspective.

UoM administered thesis: Phd

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