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

Unfavourable Regions in the Ramachandran plot: Is it Really Steric Hindrance? The Interacting Quantum Atoms (IQA) Perspective

Research output: Contribution to journal › Article

The long-range convergence of the energetic properties of the water monomer in bulk water at room temperature

Research output: Contribution to journal › Article

The ANANKE Relative-Energy-Gradient (REG) Method to Automate IQA Analysis over Configurational Change

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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