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

Yazar: Popelier, Paul L. A.
Yayımlandı J Comput Chem (2018)

Prediction of conformationally dependent atomic multipole moments in carbohydrates

Yazar: Cardamone, Salvatore, Popelier, Paul L. A.
Yayımlandı J Comput Chem (2015)

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

Yazar: Green, Anthony J., Popelier, Paul L. A.
Baskı/Yayın Bilgisi 2014

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

Yazar: Maxwell, Peter I., Popelier, Paul L. A.
Yayımlandı J Comput Chem (2017)

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

Yazar: Silva, Arnaldo F., Popelier, Paul L. A.
Yayımlandı J Mol Model (2018)

Toward amino acid typing for proteins in FFLUX

Yazar: Fletcher, Timothy L., Popelier, Paul L. A.
Yayımlandı J Comput Chem (2016)

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

Yazar: Liem, Steven Y., Popelier, Paul L. A.
Yayımlandı J Mol Model (2019)

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

Yazar: Thacker, Joseph C. R., Popelier, Paul L. A.
Yayımlandı Theor Chem Acc (2017)

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

Yazar: Hughes, Timothy J., Cardamone, Salvatore, Popelier, Paul L. A.
Yayımlandı J Comput Chem (2015)

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

Yazar: Caine, Beth A., Bronzato, Maddalena, Popelier, Paul L. A.
Yayımlandı Chem Sci (2019)

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

Yazar: Caine, Beth A., Dardonville, Christophe, Popelier, Paul L. A.
Yayımlandı ACS Omega (2018)

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

Yazar: Alkorta, Ibon, Silva, Arnaldo F., Popelier, Paul L. A.
Yayımlandı Molecules (2020)

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

Yazar: Plante, Jeffrey, Caine, Beth A., Popelier, Paul L. A.
Yayımlandı Molecules (2021)

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

Yazar: Davie, Stuart J, Di Pasquale, Nicodemo, Popelier, Paul L. A.
Yayımlandı 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)

Yazar: Alkorta, Ibon, Thacker, Joseph C. R., Popelier, Paul L. A.
Yayımlandı 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...

Yazar: Vincent, Mark A., Silva, Arnaldo F., Popelier, Paul L. A.
Yayımlandı 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

Yazar: Thacker, Joseph C. R., Vincent, Mark A., Popelier, Paul L. A.
Yayımlandı Chemistry (2018)

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

Yazar: Outeiral, Carlos, Vincent, Mark A., Martín Pendás, Ángel, Popelier, Paul L. A.
Yayımlandı Chem Sci (2018)

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

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

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

Yazar: Mills, Matthew J. L., Sale, Kenneth L., Simmons, Blake A., Popelier, Paul L. A.
Yayımlandı J Comput Chem (2017)