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

por Popelier, Paul L. A.
Publicado 2018

Non-covalent interactions from a Quantum Chemical Topology perspective

por Popelier, Paul L. A.
Publicado 2022

How to Compute Atomistic Insight in DFT Clusters: The REG-IQA Approach

por Falcioni, Fabio, Popelier, Paul L. A.
Publicado 2023

Prediction of conformationally dependent atomic multipole moments in carbohydrates

por Cardamone, Salvatore, Popelier, Paul L. A.
Publicado 2015

Linking the Interatomic Exchange-Correlation Energy to Experimental J-Coupling Constants

por Alkorta, Ibon, Popelier, Paul L. A.
Publicado 2023

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 2017

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

por Silva, Arnaldo F., Popelier, Paul L. A.
Publicado 2018

Toward amino acid typing for proteins in FFLUX

por Fletcher, Timothy L., Popelier, Paul L. A.
Publicado 2016

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

por Liem, Steven Y., Popelier, Paul L. A.
Publicado 2019

Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation

por Burn, Matthew J., Popelier, Paul L. A.
Publicado 2022

Gaussian Process Regression Models for Predicting Atomic Energies and Multipole Moments

por Burn, Matthew J., Popelier, Paul L. A.
Publicado 2023

Interacting Quantum Atoms and Multipolar Electrostatic Study of XH···π Interactions

por Triestram, Lena, Falcioni, Fabio, Popelier, Paul L. A.
Publicado 2023

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

por Thacker, Joseph C. R., Popelier, Paul L. A.
Publicado 2017

Application of Quantum Chemical Topology Force Field FFLUX to Condensed Matter Simulations: Liquid Water

por Symons, Benjamin C. B., Popelier, Paul L. A.
Publicado 2022

The IQA Energy Partition in a Drug Design Setting: A Hepatitis C Virus RNA-Dependent RNA Polymerase (NS5B) Case Study

por Zapata-Acevedo, César A., Popelier, Paul L. A.
Publicado 2022

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

por Hughes, Timothy J., Cardamone, Salvatore, Popelier, Paul L. A.
Publicado 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 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 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 2020