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

por Popelier, Paul L. A.
Publicado en J Comput Chem (2018)

Prediction of conformationally dependent atomic multipole moments in carbohydrates

por Cardamone, Salvatore, Popelier, Paul L. A.
Publicado en J Comput Chem (2015)

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

por Green, Anthony J., Popelier, Paul L. A.
Publicado 2014

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

por Maxwell, Peter I., Popelier, Paul L. A.
Publicado en J Comput Chem (2017)

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

por Silva, Arnaldo F., Popelier, Paul L. A.
Publicado en J Mol Model (2018)

Toward amino acid typing for proteins in FFLUX

por Fletcher, Timothy L., Popelier, Paul L. A.
Publicado en J Comput Chem (2016)

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

por Liem, Steven Y., Popelier, Paul L. A.
Publicado en J Mol Model (2019)

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

por Thacker, Joseph C. R., Popelier, Paul L. A.
Publicado en Theor Chem Acc (2017)

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

por Hughes, Timothy J., Cardamone, Salvatore, Popelier, Paul L. A.
Publicado en J Comput Chem (2015)

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

por Caine, Beth A., Bronzato, Maddalena, Popelier, Paul L. A.
Publicado en Chem Sci (2019)

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

por Caine, Beth A., Dardonville, Christophe, Popelier, Paul L. A.
Publicado en ACS Omega (2018)

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

por Alkorta, Ibon, Silva, Arnaldo F., Popelier, Paul L. A.
Publicado en Molecules (2020)

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

por Plante, Jeffrey, Caine, Beth A., Popelier, Paul L. A.
Publicado en Molecules (2021)

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

por Davie, Stuart J, Di Pasquale, Nicodemo, Popelier, Paul L. A.
Publicado en 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)

por Alkorta, Ibon, Thacker, Joseph C. R., Popelier, Paul L. A.
Publicado en 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...

por Vincent, Mark A., Silva, Arnaldo F., Popelier, Paul L. A.
Publicado en 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

por Thacker, Joseph C. R., Vincent, Mark A., Popelier, Paul L. A.
Publicado en Chemistry (2018)

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

por Outeiral, Carlos, Vincent, Mark A., Martín Pendás, Ángel, Popelier, Paul L. A.
Publicado en Chem Sci (2018)

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

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

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

por Mills, Matthew J. L., Sale, Kenneth L., Simmons, Blake A., Popelier, Paul L. A.
Publicado en J Comput Chem (2017)