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

nork Popelier, Paul L. A.
Argitaratua izan da J Comput Chem (2018)

Prediction of conformationally dependent atomic multipole moments in carbohydrates

nork Cardamone, Salvatore, Popelier, Paul L. A.
Argitaratua izan da J Comput Chem (2015)

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

nork Green, Anthony J., Popelier, Paul L. A.
Argitaratua 2014

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

nork Maxwell, Peter I., Popelier, Paul L. A.
Argitaratua izan da J Comput Chem (2017)

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

nork Silva, Arnaldo F., Popelier, Paul L. A.
Argitaratua izan da J Mol Model (2018)

Toward amino acid typing for proteins in FFLUX

nork Fletcher, Timothy L., Popelier, Paul L. A.
Argitaratua izan da J Comput Chem (2016)

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

nork Liem, Steven Y., Popelier, Paul L. A.
Argitaratua izan da J Mol Model (2019)

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

nork Thacker, Joseph C. R., Popelier, Paul L. A.
Argitaratua izan da Theor Chem Acc (2017)

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

nork Hughes, Timothy J., Cardamone, Salvatore, Popelier, Paul L. A.
Argitaratua izan da J Comput Chem (2015)

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

nork Caine, Beth A., Bronzato, Maddalena, Popelier, Paul L. A.
Argitaratua izan da Chem Sci (2019)

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

nork Caine, Beth A., Dardonville, Christophe, Popelier, Paul L. A.
Argitaratua izan da ACS Omega (2018)

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

nork Alkorta, Ibon, Silva, Arnaldo F., Popelier, Paul L. A.
Argitaratua izan da Molecules (2020)

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

nork Plante, Jeffrey, Caine, Beth A., Popelier, Paul L. A.
Argitaratua izan da Molecules (2021)

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

nork Davie, Stuart J, Di Pasquale, Nicodemo, Popelier, Paul L. A.
Argitaratua izan da 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)

nork Alkorta, Ibon, Thacker, Joseph C. R., Popelier, Paul L. A.
Argitaratua izan da 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...

nork Vincent, Mark A., Silva, Arnaldo F., Popelier, Paul L. A.
Argitaratua izan da 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

nork Thacker, Joseph C. R., Vincent, Mark A., Popelier, Paul L. A.
Argitaratua izan da Chemistry (2018)

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

nork Outeiral, Carlos, Vincent, Mark A., Martín Pendás, Ángel, Popelier, Paul L. A.
Argitaratua izan da Chem Sci (2018)

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

nork Popelier, Paul L. A., Maxwell, Peter I., Thacker, Joseph C. R., Alkorta, Ibon
Argitaratua izan da Theor Chem Acc (2018)

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

nork Mills, Matthew J. L., Sale, Kenneth L., Simmons, Blake A., Popelier, Paul L. A.
Argitaratua izan da J Comput Chem (2017)