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

Tekijä Popelier, Paul L. A.
Julkaisussa J Comput Chem (2018)

Prediction of conformationally dependent atomic multipole moments in carbohydrates

Tekijä Cardamone, Salvatore, Popelier, Paul L. A.
Julkaisussa J Comput Chem (2015)

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

Tekijä Green, Anthony J., Popelier, Paul L. A.
Julkaistu 2014

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

Tekijä Maxwell, Peter I., Popelier, Paul L. A.
Julkaisussa J Comput Chem (2017)

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

Tekijä Silva, Arnaldo F., Popelier, Paul L. A.
Julkaisussa J Mol Model (2018)

Toward amino acid typing for proteins in FFLUX

Tekijä Fletcher, Timothy L., Popelier, Paul L. A.
Julkaisussa J Comput Chem (2016)

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

Tekijä Liem, Steven Y., Popelier, Paul L. A.
Julkaisussa J Mol Model (2019)

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

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

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

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

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

Tekijä Caine, Beth A., Bronzato, Maddalena, Popelier, Paul L. A.
Julkaisussa Chem Sci (2019)

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

Tekijä Caine, Beth A., Dardonville, Christophe, Popelier, Paul L. A.
Julkaisussa ACS Omega (2018)

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

Tekijä Alkorta, Ibon, Silva, Arnaldo F., Popelier, Paul L. A.
Julkaisussa Molecules (2020)

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

Tekijä Plante, Jeffrey, Caine, Beth A., Popelier, Paul L. A.
Julkaisussa Molecules (2021)

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

Tekijä Davie, Stuart J, Di Pasquale, Nicodemo, Popelier, Paul L. A.
Julkaisussa 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)

Tekijä Alkorta, Ibon, Thacker, Joseph C. R., Popelier, Paul L. A.
Julkaisussa 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...

Tekijä Vincent, Mark A., Silva, Arnaldo F., Popelier, Paul L. A.
Julkaisussa 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

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

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

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

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

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

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

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