Joseph C. R. Thacker

An interacting quantum atom study of model SN2 reactions (X–···CH3X, X = F, Cl, Br, and I)

Paul L. A. Popelier, Ibon Alkorta, Joseph C. R. Thacker, 2017, J. Comput. Chem..

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

Joseph C. R. Thacker, Matthew J Burn, Zak E. Hughes, 2018 .

Directionality of Halogen Bonds: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study.

Joseph C. R. Thacker, P. Popelier, Kiamars Eskandari, 2019, Chemphyschem : a European journal of chemical physics and physical chemistry.

A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl

Joseph C. R. Thacker, P. Popelier, I. Alkorta, 2018, Theoretical Chemistry Accounts.

A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

Joseph C. R. Thacker, Zak E. Hughes, P. Popelier, 2019, J. Comput. Chem..

Fluorine Gauche Effect Explained by Electrostatic Polarization Instead of Hyperconjugation: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study.

Joseph C. R. Thacker, P. Popelier, 2018, The journal of physical chemistry. A.

The ANANKE relative energy gradient (REG) method to automate IQA analysis over configurational change

Joseph C. R. Thacker, P. Popelier, 2017, Theoretical Chemistry Accounts.

Description of Potential Energy Surfaces of Molecules Using FFLUX Machine Learning Models.

Joseph C. R. Thacker, Zak E. Hughes, P. Popelier, 2018, Journal of chemical theory and computation.

Using the Relative Energy Gradient Method with Interacting Quantum Atoms to Determine the Reaction Mechanism and Catalytic Effects in the Peptide Hydrolysis in HIV‐1 Protease

Joseph C. R. Thacker, M. Vincent, P. Popelier, 2018, Chemistry.

A Re-evaluation of Factors Controlling the Nature of Complementary Hydrogen-Bonded Networks.

Joseph C. R. Thacker, P. Popelier, Oliver J. Backhouse, 2019, Chemphyschem : a European journal of chemical physics and physical chemistry.