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Paul L. A. Popelier

The University of ManchesterIN
ORCID0000-0001-9053-1363
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Citations
18,211

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Publications
313

About

Paul L. A. Popelier is a researcher affiliated with The University of Manchester. With over 313 publications spanning multiple decades, his work focuses on quantitative structure-toxicity relationships and chemometric modeling. He has explored predictive models using quantum topological molecular similarity descriptors for toxicity prediction and developed transparent and interpretable QSAR models.

Research areas

  • Chemistry
  • Computer science
  • Molecule
  • Physics
  • Quantum mechanics

Publications (313)

Sorted by most cited.

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

    Chemosphere1970journal article

    View DOI
    87 cites

  2. Predictive QSPR modeling of the acidic dissociation constant (pk a) of phenols in different solvents

    Journal of Physical Organic Chemistry2009journal article

    View DOI
    71 cites

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

    Environmental Science and Pollution Research1970journal article

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    47 cites

  4. Interspecies quantitative structure-toxicity-toxicity (QSTTR) relationship modeling of ionic liquids. Toxicity of ionic liquids to V. fischeri, D. magna and S. vacuolatus

    Ecotoxicology and Environmental Safety1970journal article

    View DOI
    38 cites

  5. QSAR with quantum topological molecular similarity indices: Toxicity of aromatic aldehydes to Tetrahymena pyriformis

    SAR and QSAR in Environmental Research1970journal article

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    37 cites

  6. Exploring simple, transparent, interpretable and predictive QSAR models for classification and quantitative prediction of rat toxicity of ionic liquids using OECD recommended guidelines

    Chemosphere1970journal article

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    28 cites

  7. Exploring predictive QSAR models using quantum topological molecular similarity (QTMS) descriptors for toxicity of nitroaromatics to Saccharomyces cerevisiae

    QSAR and Combinatorial Science2008journal article

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    17 cites

  8. Chemometric modeling of the chromatographic lipophilicity parameter logk0 of ionic liquid cations with ETA and QTMS descriptors

    Journal of Molecular Liquids1970journal article

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    11 cites

  9. Deciphering Chemical Environments in Conformational Datasets Using an IQA Band-matching Protocol

    2026preprint

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    0 cites

  10. On the Transferability of pure Electron Correlation of Quantum Topologically defined Molecular Fragments at the CCSD(T) level

    Structural Chemistry2026journal article

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    0 cites

  11. Unprecedented robustness of physics-informed atomic energy models at and beyond room temperature

    Communications Chemistry2026journal article

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    0 cites

  12. How to Embrace the Quantum Topological Atom

    Handbook of electronic structure methods and applications2026book chapter

    0 cites

  13. CHQuant: A Protocol for Quantifying Conformational Sampling with Convex Hulls

    Journal of Chemical Theory and Computation2026journal article

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    0 cites

  14. The Findable, Accessible, Interoperable, Reusable (FAIR) Lite Principles to Ensure Utility of Computational Toxicology Models*

    ALTEX2025journal article

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    0 cites

  15. Quantum Mechanics and Human Dynamics

    Pure and Applied Chemistry2025journal article

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    0 cites

  16. CHQuant: A Protocol for Quantifying Conformational Sampling with Convex Hulls

    2025preprint

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    0 cites

  17. Unprecedented robustness of physics-informed atomic energy models at and beyond room temperature

    2025preprint

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    0 cites

  18. Impact of Derivative Observations on Gaussian Process Machine Learning Potentials: A Direct Comparison of Three Modeling Approaches

    Journal of Chemical Theory and Computation2025journal article

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    0 cites

  19. Accurate prediction of electron correlation energies of topological atoms by delta learning from the Müller approximation

    The Journal of chemical physics2025journal article

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    0 cites

  20. Modeling Many-Body Interactions in Water with Gaussian Process Regression

    The Journal of Physical Chemistry A2024journal article

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    0 cites

  21. Towards Gaussian Process Regression modelling of a Urea Force Field

    The Journal of Physical Chemistry A2024journal article

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    0 cites

  22. Incorporating Non-Covalent Interactions in Transfer Learning Gaussian Process Regression Models for Molecular Simulations

    Journal of Chemical Theory and Computation2024journal article

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    0 cites

  23. ichor: A Python library for computational chemistry data management and machine learning force field development

    2024preprint

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    0 cites

  24. Transferability of Buckingham Parameters for Short-Range Repulsion between Topological Atoms

    The Journal of Physical Chemistry A2024journal article

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    0 cites

  25. Transfer learning of hyperparameters for fast construction of anisotropic GPR models: design and application to the machine‐learned force field FFLUX

    2024preprint

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    0 cites

  26. An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors

    Journal of Chemical Information and Modeling2024journal article

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    0 cites

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

    Molecules2024journal article

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    0 cites

  28. Aza-Michael Addition in Explicit Solvent: A Relative Energy Gradient – Interacting Quantum Atoms Study

    ChemPhysChem2023journal article

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    0 cites

  29. Metaheuristic optimisation of Gaussian process regression model hyperparameters: insights from FEREBUS

    Artificial Intelligence Chemistry2023journal article

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    0 cites

  30. Calibration of uncertainty in the active learning of machine learning force fields

    Machine Learning: Science and Technology2023journal article

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    0 cites

  31. Application of the FFLUX Force Field to Molecular Crystals: A Study of Formamide

    Journal of Chemical Theory and Computation2023journal article

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    0 cites

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

    ACS Omega2023journal article

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    0 cites

  33. An Interacting Quantum Atoms and Multipolar Electrostatics Study of XH…π Interactions

    ACS Omega2023journal article

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    0 cites

  34. Toward a simple yet efficient cost function for the optimization of Gaussian process regression model hyperparameters

    AIP Advances2023journal article

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    0 cites

  35. REG-MULTI: Lifting the Veil on Electrostatic Interactions

    Advances in Quantum Chemistry2023book chapter

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    0 cites

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

    Journal of Chemical Information and Modeling2023journal article

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    0 cites

  37. Application of the FFLUX Force Field to Molecular Crystals:A Study of Formamide

    2023preprint

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    0 cites

  38. Gaussian Process Regression Models for Predicting Atomic Energies and Multipole Moments

    Journal of Chemical Theory and Computation2023journal article

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    0 cites

  39. Construction of a Gaussian Process Regression Model of Formamide for Use in Molecular Simulations

    Journal of Physical Chemistry A2023journal article

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    0 cites

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

    The Journal of Physical Chemistry A2023journal article

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    0 cites

  41. Binding Energy Partition of Promising IRAK‐4 Inhibitor (Zimlovisertib) for the Treatment of COVID‐19 Pneumonia

    ChemPhysChem2022journal article

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    0 cites

  42. Front Cover: Binding Energy Partition of Promising IRAK‐4 Inhibitor (Zimlovisertib) for the Treatment of COVID‐19 Pneumonia (ChemPhysChem 24/2022)

    ChemPhysChem2022journal article

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    0 cites

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

    Journal of Computational Chemistry2022journal article

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    0 cites

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

    Pharmaceuticals2022journal article

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    0 cites

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

    Journal of Chemical Theory and Computation2022journal article

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    0 cites

  46. An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect

    Molecules2022journal article

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    0 cites

  47. Flexible multipole moments in smooth particle mesh Ewald

    The Journal of Chemical Physics2022journal article

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    0 cites

  48. ICHOR: A Modern Pipeline for Producing Gaussian Process Regression Models for Atomistic Simulations

    2022preprint

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    0 cites

  49. Application of quantum chemical topology force field FFLUXto condensed matter simulations: liquid water

    2022preprint

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    0 cites

  50. The Relationship between Enzyme Conformational Change, Proton Transfer, and Phosphoryl Transfer in β-Phosphoglucomutase

    ACS Catalysis2021journal article

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    0 cites

  51. Electrostatics Explains the Reverse Lewis Acidity of BH3 and Boron Trihalides: Infrared Intensities and a Relative Energy Gradient (REG) Analysis of IQA Energies

    The Journal of Physical Chemistry A2021journal article

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    0 cites

  52. DL_FFLUX: a parallel, quantum chemical topology force field

    Journal of Chemical Theory and Computation2021preprint

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    0 cites

  53. Towards an Atomistic Understanding of Polymorphism in Molecular Solids

    2021preprint

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    0 cites

  54. Enhancing Carbon Acid pKa Prediction by Augmentation of Sparse Experimental Datasets with Accurate AIBL (QM) Derived Values

    Molecules2021journal article

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    0 cites

  55. On the many‐body nature of intramolecular forces in FFLUX and its implications

    Journal of Computational Chemistry2021journal article

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    0 cites

  56. A Relative Energy Gradient (REG) Study of the Nitrogen Inversion in N-substituted Aziridines

    Chemical Physics Letters2020journal article

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    0 cites

  57. Creating Gaussian Process Regression Models for Molecular Simulations Using Adaptive Sampling

    Journal of Chemical Physics2020preprint

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    0 cites

  58. A Comparison of the Interacting Quantum Atoms (IQA) Analysis of the Two-Particle Density-Matrices of MP4SDQ and CCSD

    Zeitschrift fur Anorganische und Allgemeine Chemie2020journal article

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    0 cites

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

    Molecules2020journal article

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    0 cites

  60. Deconvolution of conformational exchange from Raman spectra of aqueous RNA nucleosides

    Communications Chemistry2020journal article

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    0 cites

  61. Contributions of IQA electron correlation in understanding the chemical bond and non-covalent interactions

    Structural Chemistry2020journal article

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    0 cites

  62. A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

    Journal of Computational Chemistry2020journal article

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    0 cites

  63. Aqueous pKa prediction for tautomerizable compounds using equilibrium bond lengths

    Communications Chemistry2020journal article

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    0 cites

  64. 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 Approach

    Journal of Computational Chemistry2019journal article

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    0 cites

  65. Solving the Problem of Aqueous pKa Prediction for Tautomerizable Compounds Using Equilibrium Bond Lengths

    2019preprint

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    0 cites

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

    Journal of Molecular Modeling2019journal article

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    0 cites

  67. Nine Question on Energy Decomposition Analysis

    Journal of Computational Chemistry2019journal article

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    0 cites

  68. The FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

    2019preprint

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    0 cites

  69. Atomic Partitioning of the MPn (N=2,3,4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms (IQA) Method: A Fast and Accurate Electrostatic Potential Integral Approach

    2019preprint

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    0 cites

  70. Directionality of Halogen Bonds: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study

    ChemPhysChem2019journal article

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    0 cites

  71. Does the Intra‐atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy?

    ChemistryOpen2019journal article

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  72. Front Cover: Does the Intra‐Atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy? (ChemistryOpen 5/2019)

    ChemistryOpen2019journal article

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  73. Does the Intra‐Atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy?

    ChemistryOpen2019journal article

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    0 cites

  74. Experiment Stands Corrected: Accurate Prediction of the Aqueous pKa Values of Sulfonamide Drugs Using Equilibrium Bond Lengths

    Chemical Science2019preprint

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    0 cites

  75. Cover Feature: A Re‐evaluation of Factors Controlling the Nature of Complementary Hydrogen‐Bonded Networks (ChemPhysChem 4/2019)

    ChemPhysChem2019journal article

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    0 cites

  76. A Re‐evaluation of Factors Controlling the Nature of Complementary Hydrogen‐Bonded Networks

    ChemPhysChem2019journal article

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    0 cites

  77. Solution Structure of Mannobioses Unravelled by Means of Raman Optical Activity

    ChemPhysChem2019journal article

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    0 cites

  78. Description of Potential Energy Surfaces of Molecules Using FFLUX Machine Learning Models

    Journal of Chemical Theory and Computation2019journal article

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    0 cites

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

    Theoretical Chemistry Accounts2019journal article

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    0 cites

  80. Decomposition of Møller−Plesset Energies within the Quantum 2 Theory of Atoms-in-Molecules

    Journal of Physical Chemistry A2018journal article

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    0 cites

  81. 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

    Chemistry – A European Journal2018journal article

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    0 cites

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

    Journal of molecular modeling2018journal article

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    0 cites

  83. Towards the simulation of biomolecules: optimisation of peptide-capped glycine using FFLUX

    Molecular Simulation2018journal article

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    0 cites

  84. The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions

    The Journal of Chemical Physics2018journal article

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    0 cites

  85. Prediction of Aqueous pKa Values for Guanidine-Containing Compounds Using Ab Initio Gas-Phase Equilibrium Bond Lengths

    ACS Omega2018journal article

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    0 cites

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

    Journal of Computational Chemistry2018journal article

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    0 cites

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

    Journal of Computational Chemistry2018journal article

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    0 cites

  88. The effects of higher orders of perturbation theory on the correlation energy of atoms and bonds in molecules

    International Journal of Quantum Chemistry2018journal article

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    0 cites

  89. Fluorine Gauche Effect Explained by Electrostatic Polarization Instead of Hyperconjugation: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study

    The Journal of Physical Chemistry A2018journal article

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  90. Fully analytical integration over the 3D volume bounded by the β sphere in topological atoms

    Journal of Computational Chemistry2018journal article

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    0 cites

  91. Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms

    Journal of Chemical Theory and Computation2018journal article

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    0 cites

  92. Cover Feature: The Transferability of Topologically Partitioned Electron Correlation Energies in Water Clusters (ChemPhysChem 23/2017)

    ChemPhysChem2017journal article

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  93. The Transferability of Topologically Partitioned Electron Correlation Energies in Water Clusters

    ChemPhysChem2017journal article

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

    Journal of Computational Chemistry2017journal article

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

    Journal of Computational Chemistry2017journal article

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    0 cites

  96. Geometry Optimization with Machine Trained Topological Atoms

    Scientific Reports2017journal article

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  97. Accurate Prediction of the Energetics of Weakly Bound Complexes Using the Machine Learning Method Kriging

    Structural Chemistry2017journal article

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    0 cites

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

    Theoretical Chemistry Accounts2017journal article

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    0 cites

  99. FFLUX: Transferability of polarizable machine‐learned electrostatics in peptide chains

    Journal of Computational Chemistry2017journal article

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    0 cites

  100. Quantifying Electron Correlation of the Chemical Bond

    The Journal of Physical Chemistry Letters2017journal article

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  101. Toward amino acid typing for proteins in FFLUX

    Journal of Computational Chemistry2016journal article

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

    The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory2016journal article

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  103. Partitioning Dynamic Electron Correlation Energy: Viewing Møller-Plesset Correlation Energies Through Interacting Quantum Atom (IQA) Energy Partitioning

    Chemical Physics Letters2016journal article

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  104. FEREBUS: Highly Parallelized Engine for Kriging Training

    Journal of Computational Chemistry2016journal article

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  105. The Computational Prediction of Raman and ROA Spectra of Charged Histidine Tautomers in Aqueous Solution

    Physical Chemistry Chemical Physics2016journal article

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  106. Incorporation of Local Structure into Kriging Models for the Prediction of Atomistic Properties in the Water Decamer

    Journal of Computational Chemistry2016journal article

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  107. Kriging atomic properties with a variable number of inputs

    The Journal of chemical physics2016journal article

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  108. Polarizable multipolar electrostatics for cholesterol

    Chemical Physics Letters2016journal article

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  109. The prediction of topologically partitioned intra-atomic and inter-atomic energies by the machine learning method kriging

    Theoretical Chemistry Accounts2016journal article

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  110. Development of predictive QSAR models for Vibrio fischeri toxicity of ionic liquids and their true external and experimental validation tests†

    Toxicology Research2016journal article

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  111. Multipolar Electrostatic Energy Prediction for all 20 Natural Amino Acids Using Kriging Machine Learning

    Journal of Chemical Theory and Computation2016journal article

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  112. Transferable atoms: an intra-atomic perspective through the study of homogeneous oligopeptides

    Molecular Physics2016journal article

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  113. Molecular simulation by knowledgeable quantum atoms

    Physica Scripta2016journal article

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  114. Hydrogen-Bond Accepting Properties of New Heteroaromatic Ring Chemical Motifs: A Theoretical Study

    Journal of Chemical Information and Modeling2016journal article

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  115. The AIBLHiCoS method

    Journal of Chemical Information and Modeling2016journal article

    0 cites

  116. Prediction of Conformationally Dependent Atomic Multipole Moments in Carbohydrates

    Journal of Computational Chemistry2015journal article

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  117. Transferable kriging machine learning models for the multipolar electrostatics of helical deca-alanine

    Theoretical Chemistry Accounts2015journal article

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  118. The Raman Optical Activity of β-D-xylose

    Physical Chemistry Chemical Physics2015journal article

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  119. Transferable Atoms: The Topological Energy Partitioning (TEP) Perspective

    Theoretical Chemistry Group Graduate Student Meeting, The University of Manchester, 22/04/152015conference poster

    0 cites

  120. Calculation of Raman optical activity spectra for vibrational analysis

    The Analyst2015journal article

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  121. Prediction of intramolecular polarization of aromatic amino acids using kriging machine learning

    Journal of Chemical Theory and Computation2014journal article

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  122. Methodology Matters

    International Innovation2013journal article

    0 cites

  123. Accuracy and tractability of a kriging model of intramolecular polarizable multipolar electrostatics and its application to histidine

    Journal of Computational Chemistry2013journal article

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  124. Characterization of heterocyclic rings through quantum chemical topology

    Journal of Chemical Information and Modeling2013journal article

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  125. Domain-averaged exchange-correlation energies as a physical underpinning for chemical graphs

    ChemPhysChem2013journal article

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  126. Predicting pKa values in aqueous solution for the guanidine functional group from gas phase ab initio bond lengths

    Molecular Informatics2013journal article

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  127. Conformational study of the open-chain and furanose structures of d-erythrose and d-threose

    Carbohydrate Research2012journal article

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    0 cites

  128. Polarisable multipolar electrostatics from the machine learning method Kriging: An application to alanine

    Theoretical Chemistry Accounts2012journal article

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  129. Intramolecular polarisable multipolar electrostatics from the machine learning method Kriging

    Computational and Theoretical Chemistry2011journal article

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  130. Aqueous imidazole solutions: A structural perspective from simulations with high-rank electrostatic multipole moments

    Journal of Physical Chemistry B2011journal article

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  131. Solving the Schrödinger equation

    2011book

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  132. Thermodynamic and kinetic effects of Lewis acid complexation on a Schiff base present in two tautomeric forms

    Journal of Physical Organic Chemistry2011journal article

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  133. PKa Prediction from an ab initio bond length: Part 2 - Phenols

    Physical Chemistry Chemical Physics2011journal article

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  134. PKa prediction from an ab initio bond length: Part 3 - Benzoic acids and anilines

    Physical Chemistry Chemical Physics2011journal article

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  135. Nature of chemical interactions from the profiles of electron delocalization indices

    Journal of Chemical Theory and Computation2011journal article

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  136. The dynamic behavior of a liquid ethanol-water mixture: A perspective from quantum chemical topology

    Physical Chemistry Chemical Physics2011journal article

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  137. Calculation of Raman optical activity spectra of methyl-β-d-glucose incorporating a full molecular dynamics simulation of hydration effects

    Journal of the American Chemical Society2011journal article

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  138. Models for Bonding in Chemistry by V. Magnasco. Book Review

    Chemistry World2011journal article

    0 cites

  139. Simulation of liquid imidazole using a high-rank quantum topological electrostatic potential

    Physical Chemistry Chemical Physics2010journal article

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  140. A water potential based on multipole moments trained by machine learning - Reducing maximum energy errors

    Canadian Journal of Chemistry2010journal article

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  141. Developing Quantum Topological Molecular Similarity (QTMS)

    Quantum Biochemistry|Quantum Biochemistry2010book chapter

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  142. Convergence of the multipole expansion for 1,2 Coulomb interactions: The modified multipole shifting algorithm

    Journal of Chemical Physics2010journal article

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  143. Properties of liquid water from a systematic refinement of a high-rank multipolar electrostatic potential

    Journal of Chemical Physics2010journal article

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  144. In silico techniques for the identification of bioisosteric replacements for drug design

    Current Topics in Medicinal Chemistry2010journal article

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  145. Potential energy surfaces fitted by Artificial Neural Networks

    Journal of Physical Chemistry A2010journal article

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  146. Prediction of the basicities of pyridines in the gas phase and in aqueous solution

    Journal of Chemical Information and Modeling2010journal article

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  147. pKa prediction from "quantum chemical topology" descriptors

    Journal of Chemical Information and Modeling2009journal article

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  148. Quantum isostere database: A web-based tool using quantum chemical topology to predict bioisosteric replacements for drug design

    Journal of Chemical Information and Modeling2009journal article

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  149. Dynamically polarizable water potential based on multipole moments trained by machine learning

    Journal of Chemical Theory and Computation2009journal article

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  150. Toward an ab initio fragment database for bioisosterism: Dependence of QCT properties on level of theory, conformation, and chemical environment

    Journal of Computational Chemistry2009journal article

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  151. Prediction of interaction energies of substituted hydrogen-bonded watson-crick cytosine:Guanine8X base pairs

    Journal of Physical Chemistry B2009journal article

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  152. Role of short-range electrostatics in torsional potentials

    Journal of Physical Chemistry A2008journal article

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  153. Quantum topological QSAR models based on the MOLMAP approach

    Chemical Biology and Drug Design2008journal article

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  154. Beyond point charges: Dynamic polarization from neural net predicted multipole moments

    Journal of Chemical Theory and Computation2008journal article

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  155. The importance of multipole moments when describing water and hydrated amino acid cluster geometry

    MOLECULAR PHYSICS2008journal article

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  156. Computational study of substituent effects on the interaction energies of hydrogen-bonded watson-crick cytosine: Guanine base pairs

    Journal of Physical Chemistry B2008journal article

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  157. Exploring predictive QSAR models for hepatocyte toxicity of phenols using QTMS descriptors

    Bioorganic and Medicinal Chemistry Letters2008journal article

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  158. The calculation of polar surface area from first principles: An application of quantum chemical topology to drug design

    ChemMedChem2008journal article

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  159. Properties and 3D structure of liquid water: A perspective from a high-rank multipolar electrostatic potential

    Journal of Chemical Theory and Computation2008journal article

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  160. The asymptotic behavior of the dipole and quadrupole moment of a single water molecule from gas phase to large clusters: A QCT analysis

    Synthesis and Reactivity in Inorganic, Metal-Organic and Nano-Metal Chemistry2008journal article

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  161. A polarizable high-rank quantum topological electrostatic potential developed using neural networks: Molecular dynamics simulations on the hydrogen fluoride dimer

    International Journal of Quantum Chemistry2007journal article

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  162. Topological Atom-Atom Partitioning of Molecular Exchange Energy and its Multipolar Convergence

    The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design|The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Des.2007book chapter

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  163. The effects of hydrogen-bonding environment on the polarization and electronic properties of water molecules

    Journal of Physical Chemistry A2007journal article

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  164. Atom-atom partitioning of total (super)molecular energy: The hidden terms of classical force fields

    Journal of Computational Chemistry2007journal article

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  165. Transferability of quantum topological atoms in terms of electrostatic interaction energy

    Journal of Physical Chemistry A2006journal article

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  166. Substituent effects on the stability of para substituted benzyl radicals

    Chemical Physics Letters2006journal article

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  167. QSAR models based on quantum topological molecular similarity

    European Journal of Medicinal Chemistry2006journal article

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  168. Electron delocalization and aromaticity in linear polyacenes: Atoms in molecules multicenter delocalization index

    Journal of Physical Chemistry A2006journal article

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  169. Computation of relative bond dissociation enthalpies (ΔBDE) of phenolic antioxidants from Quantum Topological Molecular Similarity (QTMS)

    Journal of Physical Chemistry A2006journal article

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  170. A convergent multipole expansion for 1,3 and 1,4 Coulomb interactions

    Journal of Chemical Physics2006journal article

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  171. The cytotoxicity of ortho alkyl substituted 4-X-phenols: A QSAR based on theoretical bond lengths and electron densities

    Bioorganic and Medicinal Chemistry Letters2006journal article

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  172. Rendering of quantum topological atoms and bonds

    Journal of Molecular Graphics and Modelling2005journal article

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  173. Quantum chemical topology (QCT) descriptors as substitutes for appropriate Hammett constants

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