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Multipolar electrostatics

Physical chemistry chemical physics : PCCP, 2014-06, Vol.16 (22), p.1367-1387

2014

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Probing Non-Covalent Interactions through Molecular Balances: A REG-IQA Study

Molecules (Basel, Switzerland), 2024-02, Vol.29 (5), p.1043

2024

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Quantitative structure–activity relationship for toxicity of ionic liquids to Daphnia magna: Aromaticity vs. lipophilicity

Chemosphere (Oxford), 2014-10, Vol.112, p.120-127

2014

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Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms

Journal of chemical theory and computation, 2018-01, Vol.14 (1), p.216-224

2018

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Domain-Averaged Exchange-Correlation Energies as a Physical Underpinning for Chemical Graphs

Chemphyschem, 2013-04, Vol.14 (6), p.1211-1218

2013

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Predictive QSAR modelling of algal toxicity of ionic liquids and its interspecies correlation with Daphnia toxicity

Environmental science and pollution research international, 2015-05, Vol.22 (9), p.6634-6641

2015

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Non-covalent interactions from a Quantum Chemical Topology perspective

Journal of molecular modeling, 2022-09, Vol.28 (9), p.276, Article 276

Popelier, Paul L. A.

2022

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Comprehensive Analysis of Energy Minima of the 20 Natural Amino Acids

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-09, Vol.118 (36), p.7876-7891

2014

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

Pharmaceuticals (Basel, Switzerland), 2022-10, Vol.15 (10), p.1237

2022

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QCTFF: On the construction of a novel protein force field

International journal of quantum chemistry, 2015-08, Vol.115 (16), p.1005-1011

Popelier, Paul L. A.

2015

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Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)

Physical chemistry chemical physics : PCCP, 2016-08, Vol.18 (31), p.20986-21000

2016

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Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning

Physical chemistry chemical physics : PCCP, 2009-01, Vol.11 (30), p.6365-6376

2009

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

Journal of chemical theory and computation, 2022-09, Vol.18 (9), p.5577-5588

2022

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Creating Gaussian process regression models for molecular simulations using adaptive sampling

The Journal of chemical physics, 2020-08, Vol.153 (5), p.054111-054111

2020

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Potential Energy Surfaces Fitted by Artificial Neural Networks

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-03, Vol.114 (10), p.3371-3383

2010

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

Journal of chemical information and modeling, 2023-07, Vol.63 (14), p.4312-4327

2023

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Dynamically Polarizable Water Potential Based on Multipole Moments Trained by Machine Learning

Journal of chemical theory and computation, 2009-06, Vol.5 (6), p.1474-1489

2009

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Calculation of Raman optical activity spectra for vibrational analysis

Analyst (London), 2015-05, Vol.14 (9), p.2944-2956

2015

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Room temperature ionic liquids containing low water concentrations-a molecular dynamics study

Physical chemistry chemical physics : PCCP, 2008-01, Vol.10 (29), p.4240-4248

2008

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An investigation of the conductivity of peptide nanotube networks prepared by enzyme-triggered self-assembly

Nanoscale, 2010-01, Vol.2 (6), p.960-966

2010

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DL_FFLUX: A Parallel, Quantum Chemical Topology Force Field

Journal of chemical theory and computation, 2021-11, Vol.17 (11), p.7043-7055

2021

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Exponential Relationships Capturing Atomistic Short-Range Repulsion from the Interacting Quantum Atoms (IQA) Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-12, Vol.120 (48), p.9647-9659

2016

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An interacting quantum atom study of model SN2 reactions (X–···CH3X, X = F, Cl, Br, and I)

Journal of computational chemistry, 2018-04, Vol.39 (10), p.546-556

2018

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A combined BET and IQA-REG study of the activation energy of non-polar zw-type [3+2] cycloaddition reactions

Physical chemistry chemical physics : PCCP, 2023-04, Vol.25 (15), p.1853-1865

2023

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Beyond Point Charges: Dynamic Polarization from Neural Net Predicted Multipole Moments

Journal of chemical theory and computation, 2008-09, Vol.4 (9), p.1435-1448

2008

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Multipolar electrostatics

Probing Non-Covalent Interactions through Molecular Balances: A REG-IQA Study

Quantitative structure–activity relationship for toxicity of ionic liquids to Daphnia magna: Aromaticity vs. lipophilicity

Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms

Domain-Averaged Exchange-Correlation Energies as a Physical Underpinning for Chemical Graphs

Predictive QSAR modelling of algal toxicity of ionic liquids and its interspecies correlation with Daphnia toxicity

Non-covalent interactions from a Quantum Chemical Topology perspective

Comprehensive Analysis of Energy Minima of the 20 Natural Amino Acids

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

QCTFF: On the construction of a novel protein force field

Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)

Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning

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

Creating Gaussian process regression models for molecular simulations using adaptive sampling

Potential Energy Surfaces Fitted by Artificial Neural Networks

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

Dynamically Polarizable Water Potential Based on Multipole Moments Trained by Machine Learning

Calculation of Raman optical activity spectra for vibrational analysis

Room temperature ionic liquids containing low water concentrations-a molecular dynamics study

An investigation of the conductivity of peptide nanotube networks prepared by enzyme-triggered self-assembly

DL_FFLUX: A Parallel, Quantum Chemical Topology Force Field

Exponential Relationships Capturing Atomistic Short-Range Repulsion from the Interacting Quantum Atoms (IQA) Method

An interacting quantum atom study of model SN2 reactions (X–···CH3X, X = F, Cl, Br, and I)

A combined BET and IQA-REG study of the activation energy of non-polar zw-type [3+2] cycloaddition reactions

Beyond Point Charges: Dynamic Polarization from Neural Net Predicted Multipole Moments

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