A fully analytical integration of properties over the 3D volume of the β sphere in topological atoms

অনুযায়ী Popelier, Paul L. A.
প্রকাশিত J Comput Chem (2018)

Prediction of conformationally dependent atomic multipole moments in carbohydrates

অনুযায়ী Cardamone, Salvatore, Popelier, Paul L. A.
প্রকাশিত J Comput Chem (2015)

Theoretical Prediction of Hydrogen-Bond Basicity pK(BHX) Using Quantum Chemical Topology Descriptors

অনুযায়ী Green, Anthony J., Popelier, Paul L. A.
প্রকাশিত 2014

Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective

অনুযায়ী Maxwell, Peter I., Popelier, Paul L. A.
প্রকাশিত J Comput Chem (2017)

MP2-IQA: upscaling the analysis of topologically partitioned electron correlation

অনুযায়ী Silva, Arnaldo F., Popelier, Paul L. A.
প্রকাশিত J Mol Model (2018)

Toward amino acid typing for proteins in FFLUX

অনুযায়ী Fletcher, Timothy L., Popelier, Paul L. A.
প্রকাশিত J Comput Chem (2016)

The influence of water potential in simulation: a catabolite activator protein case study

অনুযায়ী Liem, Steven Y., Popelier, Paul L. A.
প্রকাশিত J Mol Model (2019)

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

অনুযায়ী Thacker, Joseph C. R., Popelier, Paul L. A.
প্রকাশিত Theor Chem Acc (2017)

Realistic sampling of amino acid geometries for a multipolar polarizable force field

অনুযায়ী Hughes, Timothy J., Cardamone, Salvatore, Popelier, Paul L. A.
প্রকাশিত J Comput Chem (2015)

Experiment stands corrected: accurate prediction of the aqueous pK(a) values of sulfonamide drugs using equilibrium bond lengths

অনুযায়ী Caine, Beth A., Bronzato, Maddalena, Popelier, Paul L. A.
প্রকাশিত Chem Sci (2019)

Prediction of Aqueous pK(a) Values for Guanidine-Containing Compounds Using Ab Initio Gas-Phase Equilibrium Bond Lengths

অনুযায়ী Caine, Beth A., Dardonville, Christophe, Popelier, Paul L. A.
প্রকাশিত ACS Omega (2018)

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

অনুযায়ী Alkorta, Ibon, Silva, Arnaldo F., Popelier, Paul L. A.
প্রকাশিত Molecules (2020)

Enhancing Carbon Acid pK(a) Prediction by Augmentation of Sparse Experimental Datasets with Accurate AIBL (QM) Derived Values

অনুযায়ী Plante, Jeffrey, Caine, Beth A., Popelier, Paul L. A.
প্রকাশিত Molecules (2021)

Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer

অনুযায়ী Davie, Stuart J, Di Pasquale, Nicodemo, Popelier, Paul L. A.
প্রকাশিত J Comput Chem (2016)

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

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

Atomic Partitioning of the MPn (n = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Appro...

অনুযায়ী Vincent, Mark A., Silva, Arnaldo F., Popelier, Paul L. A.
প্রকাশিত J Comput Chem (2019)

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

অনুযায়ী Thacker, Joseph C. R., Vincent, Mark A., Popelier, Paul L. A.
প্রকাশিত Chemistry (2018)

Revitalizing the concept of bond order through delocalization measures in real space

অনুযায়ী Outeiral, Carlos, Vincent, Mark A., Martín Pendás, Ángel, Popelier, Paul L. A.
প্রকাশিত Chem Sci (2018)

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

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

Rhorix: An interface between quantum chemical topology and the 3D graphics program blender

অনুযায়ী Mills, Matthew J. L., Sale, Kenneth L., Simmons, Blake A., Popelier, Paul L. A.
প্রকাশিত J Comput Chem (2017)