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

द्वारा Popelier, Paul L. A.
में प्रकाशित J Comput Chem (2018)

Prediction of conformationally dependent atomic multipole moments in carbohydrates

द्वारा Cardamone, Salvatore, Popelier, Paul L. A.
में प्रकाशित J Comput Chem (2015)

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

द्वारा Green, Anthony J., Popelier, Paul L. A.
प्रकाशित 2014

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

द्वारा Maxwell, Peter I., Popelier, Paul L. A.
में प्रकाशित J Comput Chem (2017)

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

द्वारा Silva, Arnaldo F., Popelier, Paul L. A.
में प्रकाशित J Mol Model (2018)

Toward amino acid typing for proteins in FFLUX

द्वारा Fletcher, Timothy L., Popelier, Paul L. A.
में प्रकाशित J Comput Chem (2016)

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

द्वारा Liem, Steven Y., Popelier, Paul L. A.
में प्रकाशित J Mol Model (2019)

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

द्वारा Thacker, Joseph C. R., Popelier, Paul L. A.
में प्रकाशित Theor Chem Acc (2017)

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

द्वारा Hughes, Timothy J., Cardamone, Salvatore, Popelier, Paul L. A.
में प्रकाशित J Comput Chem (2015)

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

द्वारा Caine, Beth A., Bronzato, Maddalena, Popelier, Paul L. A.
में प्रकाशित Chem Sci (2019)

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

द्वारा Caine, Beth A., Dardonville, Christophe, Popelier, Paul L. A.
में प्रकाशित ACS Omega (2018)

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

द्वारा Alkorta, Ibon, Silva, Arnaldo F., Popelier, Paul L. A.
में प्रकाशित Molecules (2020)

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

द्वारा Plante, Jeffrey, Caine, Beth A., Popelier, Paul L. A.
में प्रकाशित Molecules (2021)

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

द्वारा Davie, Stuart J, Di Pasquale, Nicodemo, Popelier, Paul L. A.
में प्रकाशित 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)

द्वारा Alkorta, Ibon, Thacker, Joseph C. R., Popelier, Paul L. A.
में प्रकाशित 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...

द्वारा Vincent, Mark A., Silva, Arnaldo F., Popelier, Paul L. A.
में प्रकाशित 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

द्वारा Thacker, Joseph C. R., Vincent, Mark A., Popelier, Paul L. A.
में प्रकाशित Chemistry (2018)

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

द्वारा Outeiral, Carlos, Vincent, Mark A., Martín Pendás, Ángel, Popelier, Paul L. A.
में प्रकाशित Chem Sci (2018)

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

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

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

द्वारा Mills, Matthew J. L., Sale, Kenneth L., Simmons, Blake A., Popelier, Paul L. A.
में प्रकाशित J Comput Chem (2017)