| 1 |
Fluorine Gauche Effect Explained by Electrostatic Polarization Instead of Hyperconjugation: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study
Thacker JCR, Popelier PLA
Journal of Physical Chemistry A, 122(5), 1439, 2018 |
| 2 |
Decomposition of Moller-Plesset Energies within the Quantum Theory of Atoms-in-Molecules
Tognetti V, Silva AF, Vincent MA, Joubert L, Popelier PLA
Journal of Physical Chemistry A, 122(38), 7748, 2018 |
| 3 |
Polarizable multipolar electrostatics for cholesterol
Fletcher TL, Popelier PLA
Chemical Physics Letters, 659, 10, 2016 |
| 4 |
Partitioning dynamic electron correlation energy: Viewing Moller-Plesset correlation energies through Interacting Quantum Atom (IQA) energy partitioning
McDonagh JL, Vincent MA, Popelier PLA
Chemical Physics Letters, 662, 228, 2016 |
| 5 |
Distinguishing Epimers Through Raman Optical Activity
Mutter ST, Zielinski F, Johannessen C, Popelier PLA, Blanch EW
Journal of Physical Chemistry A, 120(11), 1908, 2016 |
| 6 |
Exponential Relationships Capturing Atomistic Short-Range Repulsion from the Interacting Quantum Atoms (IQA) Method
Wilson AL, Popelier PLA
Journal of Physical Chemistry A, 120(48), 9647, 2016 |
| 7 |
Comprehensive Analysis of Energy Minima of the 20 Natural Amino Acids
Yuan YN, Mills MJL, Popelier PLA, Jensen F
Journal of Physical Chemistry A, 118(36), 7876, 2014 |
| 8 |
Fully Analytical Integration Over the 3D Volume Bounded by the beta Sphere in Topological Atoms
Popelier PLA
Journal of Physical Chemistry A, 115(45), 13169, 2011 |
| 9 |
Aqueous Imidazole Solutions: A Structural Perspective from Simulations with High-Rank Electrostatic Multipole Moments
Liem SY, Shaik MS, Popelier PLA
Journal of Physical Chemistry B, 115(39), 11389, 2011 |
| 10 |
Calculation of Raman Optical Activity Spectra of Methyl-beta-D-Glucose Incorporating a Full Molecular Dynamics Simulation of Hydration Effects
Cheeseman JR, Shaik MS, Popelier PLA, Blanch EW
Journal of the American Chemical Society, 133(13), 4991, 2011 |
