Prof Paul Popelier

Professor of Computational Chemistry

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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

Interests

Paintings

Music

Keywords

  • omputational chemistry, theoretical, electron density, force field design, ntermolecular interactions, water, MD simulations, bio-isosterism, QSAR, QTMS

Related information

Publications

Creating Gaussian Process Regression Models for Molecular Simulations Using Adaptive Sampling

Research output: Contribution to journal › Article

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

Research output: Contribution to journal › Article

Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with explicit Analysis of Electron Correlation

Research output: Contribution to journal › Article

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Datasets

Towards the simulation of biomolecules: optimisation of peptide-capped glycine using FFLUX

Dataset

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Student Theses

On the Design, Development and Application of the Relative Energy Gradient Method and the Quantum Chemical Topology Machine Learning Force Field FFLUX

UoM administered thesis: Phd

On the development and application of AIBL-pKa, a pKa predictor based on equilibrium bond lengths of a single protonation state

UoM administered thesis: Phd

Developments in machine learning and bonding indicators for the Quantum Chemical Topology Force Field

UoM administered thesis: Master of Philosophy

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