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

af Thacker, Joseph C. R., Popelier, Paul L. A.
Udgivet i Theor Chem Acc (2017)

An interacting quantum atom study of model S(N)2 reactions (X(–)···CH(3)X, X = F, Cl, Br, and I)

af Alkorta, Ibon, Thacker, Joseph C. R., Popelier, Paul L. A.
Udgivet i J Comput Chem (2017)

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

af Thacker, Joseph C. R., Vincent, Mark A., Popelier, Paul L. A.
Udgivet i Chemistry (2018)

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

af Popelier, Paul L. A., Maxwell, Peter I., Thacker, Joseph C. R., Alkorta, Ibon
Udgivet i Theor Chem Acc (2018)

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

af Hughes, Zak E., Ren, Emmanuel, Thacker, Joseph C. R., Symons, Benjamin C. B., Silva, Arnaldo F., Popelier, Paul L. A.
Udgivet i J Comput Chem (2019)