All Stories

  1. A computationally efficient quasi-harmonic study of ice polymorphs using the FFLUX force field

    Article • Acta Crystallographica Section A Foundations and Advances, January 2025, International Union of Crystallography

    Professor Paul Popelier

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

    Article • AIP Advances, September 2023, American Institute of Physics

    Professor Paul Popelier

  3. Creating Gaussian process regression models for molecular simulations using adaptive sampling

    Article • The Journal of Chemical Physics, August 2020, American Institute of Physics

    Professor Paul Popelier

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

    Article • Molecular Simulation, February 2018, Taylor & Francis

    Professor Paul Popelier

  5. Rhorix: Software for drawing the results of calculations of molecules

    Article • Journal of Computational Chemistry, August 2017, Wiley

    Professor Paul Popelier, Matthew Mills

  6. QCTFF: On the construction of a novel protein force field

    Article • International Journal of Quantum Chemistry, March 2015, Wiley

    Professor Paul Popelier

  7. Evaluation of aromatic amines with different purities and different solvent vehicles in the Ames test

    Article • Regulatory Toxicology and Pharmacology, March 2015, Elsevier

    Professor Paul Popelier

  8. Scientists discuss about the application of topological methods to chemistry

    Article • Computational and Theoretical Chemistry, February 2015, Elsevier

    Prof. Piero Macchi, Professor Vladimir G Tsirelson, Professor Paul Popelier, Dr Carlo Gatti, Professor Ramon Carbó-Dorca, Professor Ángel Martín Pendás, Michel Caffarel, Prof. Dr. Miquel Solà

  9. Where does charge reside in amino acids? The effect of side-chain protonation state on the atomic charges of Asp, Glu, Lys, His and Arg

    Article • Computational and Theoretical Chemistry, February 2015, Elsevier

    Professor Paul Popelier

  10. Accurate prediction of polarised high order electrostatic interactions for hydrogen bonded complexes using the machine learning method kriging

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, February 2015, Elsevier

    Professor Paul Popelier, Shaun Kandathil

  11. Cytotoxicity towards CCO cells of imidazolium ionic liquids with functionalized side chains: Preliminary QSTR modeling using regression and classification based approaches

    Article • Ecotoxicology and Environmental Safety, February 2015, Elsevier

    Professor Paul Popelier

  12. Conformational dynamics of carbohydrates: Raman optical activity of d-glucuronic acid and N-acetyl-d-glucosamine using a combined molecular dynamics and quantum chemical approach

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Ewan William Blanch, Professor Paul Popelier

  13. Calculation of Raman optical activity spectra for vibrational analysis

    Article • The Analyst, January 2015, Royal Society of Chemistry

    Professor Paul Popelier

  14. The Raman optical activity of β-d-xylose: where experiment and computation meet

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Ewan William Blanch, Professor Paul Popelier

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

    Article • Journal of Molecular Liquids, December 2014, Elsevier

    Professor Paul Popelier

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

    Article • Environmental Science and Pollution Research, November 2014, Springer Science + Business Media

    Professor Paul Popelier

  17. Linear Free-Energy Relationships between a Single Gas-Phase Ab Initio Equilibrium Bond Length and Experimental pKaValues in Aqueous Solution

    Article • ChemPhysChem, November 2014, Wiley

    Professor Paul Popelier

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

    Article • Chemosphere, October 2014, Elsevier

    Professor Paul Popelier

  19. Comprehensive Analysis of Energy Minima of the 20 Natural Amino Acids

    Article • The Journal of Physical Chemistry A, September 2014, American Chemical Society (ACS)

    Professor Paul Popelier, Prof. Frank Jensen

  20. Prediction of Intramolecular Polarization of Aromatic Amino Acids Using Kriging Machine Learning

    Article • Journal of Chemical Theory and Computation, September 2014, American Chemical Society (ACS)

    Professor Paul Popelier

  21. Electrostatic Forces: Formulas for the First Derivatives of a Polarizable, Anisotropic Electrostatic Potential Energy Function Based on Machine Learning

    Article • Journal of Chemical Theory and Computation, September 2014, American Chemical Society (ACS)

    Professor Paul Popelier

  22. Spherical tensor multipolar electrostatics and smooth particle mesh Ewald summation: a theoretical study

    Article • Journal of Molecular Modeling, June 2014, Springer Science + Business Media

    Professor Paul Popelier

  23. The prediction of atomic kinetic energies from coordinates of surrounding atoms using kriging machine learning

    Article • Theoretical Chemistry Accounts, May 2014, Springer Science + Business Media

    Professor Paul Popelier, Shaun Kandathil

  24. The QTAIM Perspective of Chemical Bonding

    Article • May 2014, Wiley

    Professor Paul Popelier

  25. Multipolar electrostatics based on the Kriging machine learning method: an application to serine

    Article • Journal of Molecular Modeling, March 2014, Springer Science + Business Media

    Professor Paul Popelier

  26. Theoretical Prediction of Hydrogen-Bond Basicity p K BHX Using Quantum Chemical Topology Descriptors

    Article • Journal of Chemical Information and Modeling, February 2014, American Chemical Society (ACS)

    Professor Paul Popelier

  27. The hydration of serine: multipole moments versus point charges

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor Paul Popelier

  28. Multipolar electrostatics

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor Paul Popelier

  29. Characterising Heterocyclic Rings Through Quantum Chemical Topology

    Article • January 2014, Springer Science + Business Media

    Professor Paul Popelier

  30. Multipolar electrostatics for proteins: Atom-atom electrostatic energies in crambin

    Article • Journal of Computational Chemistry, October 2013, Wiley

    Professor Paul Popelier

  31. Characterization of Heterocyclic Rings through Quantum Chemical Topology

    Article • Journal of Chemical Information and Modeling, July 2013, American Chemical Society (ACS)

    Professor Paul Popelier

  32. Relationship between experimental pK a values in aqueous solution and a gas phase bond length in bicyclo[2.2.2]octane and cubane carboxylic acids

    Article • Journal of Physical Organic Chemistry, July 2013, Wiley

    Professor Paul Popelier

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

    Article • Journal of Computational Chemistry, May 2013, Wiley

    Professor Paul Popelier, Shaun Kandathil

  34. Predicting pK a Values in Aqueous Solution for the Guanidine Functional Group from Gas Phase Ab Initio Bond Lengths

    Article • Molecular Informatics, April 2013, Wiley

    Professor Paul Popelier

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

    Article • ChemPhysChem, March 2013, Wiley

    Professor Paul Popelier, Professor Ángel Martín Pendás

  36. Unified approach to multipolar polarisation and charge transfer for ions: microhydrated Na+

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Professor Paul Popelier

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

    Article • Carbohydrate Research, September 2012, Elsevier

    Professor Paul Popelier

  38. New Insights in Atom-Atom Interactions for Future Drug Design

    Article • Current Topics in Medicinal Chemistry, September 2012, Bentham Science Publishers

    Professor Paul Popelier

  39. Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine

    Article • Theoretical Chemistry Accounts, February 2012, Springer Science + Business Media

    Professor Paul Popelier

  40. Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine

    Article • February 2012, Springer Science + Business Media

    Professor Paul Popelier

  41. Quantum Chemical Topology: Knowledgeable atoms in peptides

    Article • January 2012, American Institute of Physics

    Professor Paul Popelier

  42. Chapter 6. Quantum Chemical Topology: on Descriptors, Potentials and Fragments

    Article • January 2012, Royal Society of Chemistry

    Professor Paul Popelier

  43. Computational study of mutarotation in erythrose and threose

    Article • Carbohydrate Research, December 2011, Elsevier

    Professor Paul Popelier

  44. Fully Analytical Integration Over the 3D Volume Bounded by the β Sphere in Topological Atoms

    Article • The Journal of Physical Chemistry A, November 2011, American Chemical Society (ACS)

    Professor Paul Popelier

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

    Article • Computational and Theoretical Chemistry, November 2011, Elsevier

    Professor Paul Popelier

  46. Aqueous Imidazole Solutions: A Structural Perspective from Simulations with High-Rank Electrostatic Multipole Moments

    Article • The Journal of Physical Chemistry B, October 2011, American Chemical Society (ACS)

    Professor Paul Popelier

  47. Solving the Schrödinger Equation

    Article • August 2011, World Scientific Pub Co Pte Lt

    Professor Paul Popelier

  48. Nature of Chemical Interactions from the Profiles of Electron Delocalization Indices

    Article • Journal of Chemical Theory and Computation, June 2011, American Chemical Society (ACS)

    Professor Paul Popelier, Professor Ángel Martín Pendás

  49. Calculation of Raman Optical Activity Spectra of Methyl-β-d-Glucose Incorporating a Full Molecular Dynamics Simulation of Hydration Effects

    Article • Journal of the American Chemical Society, April 2011, American Chemical Society (ACS)

    Professor Paul Popelier

  50. pKa Prediction from an ab initio bond length: part 2—phenols

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Professor Paul Popelier

  51. The dynamic behavior of a liquid ethanol–water mixture: a perspective from quantum chemical topology

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Professor Paul Popelier

  52. pKa prediction from an ab initio bond length: Part 3—benzoic acids and anilines

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Professor Paul Popelier

  53. Solving The Schrödinger Equation

    Article • January 2011, World Scientific Pub Co Pte Lt

    Professor Paul Popelier

  54. A Generic Force Field Based on Quantum Chemical Topology

    Article • January 2011, Springer Science + Business Media

    Professor Paul Popelier

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

    Article • Journal of Physical Organic Chemistry, November 2010, Wiley

    Professor Paul Popelier

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

    Article • Canadian Journal of Chemistry, November 2010, Canadian Science Publishing

    Professor Paul Popelier

  57. Developing Quantum Topological Molecular Similarity (QTMS)

    Article • June 2010, Wiley

    Professor Paul Popelier

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

    Article • The Journal of Chemical Physics, May 2010, American Institute of Physics

    Professor Paul Popelier, Professor Ángel Martín Pendás

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

    Article • The Journal of Chemical Physics, May 2010, American Institute of Physics

    Professor Paul Popelier

  60. In Silico Techniques for the Identification of Bioisosteric Replacements for Drug Design

    Article • Current Topics in Medicinal Chemistry, April 2010, Bentham Science Publishers

    Professor Paul Popelier

  61. Potential Energy Surfaces Fitted by Artificial Neural Networks

    Article • The Journal of Physical Chemistry A, March 2010, American Chemical Society (ACS)

    Professor Paul Popelier

  62. Prediction of the Basicities of Pyridines in the Gas Phase and in Aqueous Solution

    Article • Journal of Chemical Information and Modeling, January 2010, American Chemical Society (ACS)

    Professor Paul Popelier

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

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Professor Paul Popelier

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

    Article • Nanoscale, January 2010, Royal Society of Chemistry

    Professor Paul Popelier

  65. QSAR with quantum topological molecular similarity indices: toxicity of aromatic aldehydes toTetrahymena pyriformis

    Article • SAR and QSAR in Environmental Research, January 2010, Taylor & Francis

    Professor Paul Popelier

  66. p K a Prediction from “Quantum Chemical Topology” Descriptors

    Article • Journal of Chemical Information and Modeling, August 2009, American Chemical Society (ACS)

    Professor Paul Popelier

  67. Quantum Isostere Database: A Web-Based Tool Using Quantum Chemical Topology To Predict Bioisosteric Replacements for Drug Design

    Article • Journal of Chemical Information and Modeling, June 2009, American Chemical Society (ACS)

    Professor Paul Popelier

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

    Article • Journal of Chemical Theory and Computation, June 2009, American Chemical Society (ACS)

    Professor Paul Popelier

  69. Toward anab initiofragment database for bioisosterism: Dependence of QCT properties on level of theory, conformation, and chemical environment

    Article • Journal of Computational Chemistry, June 2009, Wiley

    Professor Paul Popelier

  70. Prediction of Interaction Energies of Substituted Hydrogen-Bonded Watson−Crick Cytosine:Guanine 8X Base Pairs

    Article • The Journal of Physical Chemistry B, March 2009, American Chemical Society (ACS)

    Professor Paul Popelier

  71. Predictive QSPR modeling of the acidic dissociation constant (pKa) of phenols in different solvents

    Article • Journal of Physical Organic Chemistry, March 2009, Wiley

    Professor Paul Popelier

  72. Atoms in Molecules and Population Analysis

    Article • February 2009, Taylor & Francis

    Professor Paul Popelier

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

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Professor Douglas B Kell, Professor Paul Popelier

  74. A refined model for prediction of hydrogen bond acidity and basicity parameters from quantum chemical molecular descriptors

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Professor Paul Popelier

  75. Geometrically faithful homeomorphisms between the electron density and the bare nuclear potential

    Article • International Journal of Quantum Chemistry, January 2009, Wiley

    Professor Paul Popelier

  76. Role of Short-Range Electrostatics in Torsional Potentials †

    Article • The Journal of Physical Chemistry A, December 2008, American Chemical Society (ACS)

    Professor Paul Popelier

  77. Quantum Topological QSAR Models based on the MOLMAP Approach

    Article • Chemical Biology & Drug Design, December 2008, Wiley

    Professor Paul Popelier

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

    Article • Journal of Chemical Theory and Computation, September 2008, American Chemical Society (ACS)

    Professor Paul Popelier

  79. Exploring Predictive QSAR Models Using Quantum Topological Molecular Similarity (QTMS) Descriptors for Toxicity of Nitroaromatics toSaccharomyces cerevisiae

    Article • QSAR & Combinatorial Science, August 2008, Wiley

    Professor Paul Popelier

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

    Article • Molecular Physics, June 2008, Taylor & Francis

    Professor Paul Popelier

  81. Computational Study of Substituent Effects on the Interaction Energies of Hydrogen-Bonded Watson−Crick Cytosine:Guanine Base Pairs

    Article • The Journal of Physical Chemistry B, April 2008, American Chemical Society (ACS)

    Professor Paul Popelier

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

    Article • Bioorganic & Medicinal Chemistry Letters, April 2008, Elsevier

    Professor Paul Popelier

  83. The Calculation of Polar Surface Area from First Principles: An Application of Quantum Chemical Topology to Drug Design

    Article • ChemMedChem, March 2008, Wiley

    Professor Paul Popelier

  84. Properties and 3D Structure of Liquid Water:  A Perspective from a High-Rank Multipolar Electrostatic Potential

    Article • Journal of Chemical Theory and Computation, February 2008, American Chemical Society (ACS)

    Professor Paul Popelier

  85. Room temperature ionic liquids containing low water concentrations—a molecular dynamics study

    Article • Physical Chemistry Chemical Physics, January 2008, Royal Society of Chemistry

    Professor Paul Popelier

  86. Book review

    Article • Crystallography Reviews, January 2008, Taylor & Francis

    Professor Paul Popelier

  87. Electronic structure calculations of vitamin E analogues: A model for calculated geometries, hyperfine coupling constants, reaction enthalpies (ΔHr) and relative bond dissociation enthalpies (ΔBDE)

    Article • Journal of Molecular Structure THEOCHEM, June 2007, Elsevier

    Professor Paul Popelier

  88. The Effects of Hydrogen-Bonding Environment on the Polarization and Electronic Properties of Water Molecules

    Article • The Journal of Physical Chemistry A, March 2007, American Chemical Society (ACS)

    Professor Paul Popelier

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

    Article • Journal of Computational Chemistry, January 2007, Wiley

    Professor Paul Popelier

  90. Preface

    Article • Faraday Discussions, January 2007, Royal Society of Chemistry

    Professor Paul Popelier

  91. Calculation of the relative acidities and oxidation potentials of para-substituted phenols. A model for α-tocopherol in solution

    Article • Organic & Biomolecular Chemistry, January 2007, Royal Society of Chemistry

    Professor Paul Popelier

  92. Atoms in molecules

    Article • January 2007, Royal Society of Chemistry

    Professor Paul Popelier

  93. Long range behavior of high-rank topological multipole moments

    Article • Journal of Computational Chemistry, January 2007, Wiley

    Professor Paul Popelier

  94. Visualization and integration of quantum topological atoms by spatial discretization into finite elements

    Article • Journal of Computational Chemistry, January 2007, Wiley

    Professor Paul Popelier

  95. Chapter 15 A quantitative structure-activity relationship of 1,4-dihydropyridine calcium channel blockers with electronic descriptors produced by quantum chemical topology

    Article • January 2007, Elsevier

    Professor Paul Popelier

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

    Article • International Journal of Quantum Chemistry, January 2007, Wiley

    Professor Paul Popelier

  97. Transferability of Quantum Topological Atoms in Terms of Electrostatic Interaction Energy

    Article • The Journal of Physical Chemistry A, December 2006, American Chemical Society (ACS)

    Professor Paul Popelier

  98. Quantum Chemical Topology: Bonds and Potentials

    Article • ChemInform, July 2006, Wiley

    Professor Paul Popelier

  99. QSAR models based on quantum topological molecular similarity

    Article • European Journal of Medicinal Chemistry, July 2006, Elsevier

    Professor Paul Popelier

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

    Article • Chemical Physics Letters, July 2006, Elsevier

    Professor Paul Popelier

  101. Electron Delocalization and Aromaticity in Linear Polyacenes:  Atoms in Molecules Multicenter Delocalization Index

    Article • The Journal of Physical Chemistry A, June 2006, American Chemical Society (ACS)

    Professor Paul Popelier, Professor Ramon Carbó-Dorca

  102. Computation of Relative Bond Dissociation Enthalpies (ΔBDE) of Phenolic Antioxidants from Quantum Topological Molecular Similarity (QTMS)

    Article • The Journal of Physical Chemistry A, May 2006, American Chemical Society (ACS)

    Professor Paul Popelier

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

    Article • The Journal of Chemical Physics, April 2006, American Institute of Physics

    Professor Paul Popelier

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

    Article • Bioorganic & Medicinal Chemistry Letters, March 2006, Elsevier

    Professor Paul Popelier

  105. The electrostatic potential generated by topological atoms. II. Inverse multipole moments

    Article • The Journal of Chemical Physics, November 2005, American Institute of Physics

    Professor Paul Popelier

  106. Rendering of quantum topological atoms and bonds

    Article • Journal of Molecular Graphics and Modelling, October 2005, Elsevier

    Professor Paul Popelier

  107. Quantum Chemical Topology: on Bonds and Potentials

    Article • July 2005, Springer Science + Business Media

    Professor Paul Popelier

  108. Mechanistic aspects of hydrogen abstraction for phenolic antioxidants. Electronic structure and topological electron density analysis

    Article • Physical Chemistry Chemical Physics, January 2005, Royal Society of Chemistry

    Professor Paul Popelier

  109. Quantitative structure-activity relationships of mutagenic activity from quantum topological descriptors: triazenes and halogenated hydroxyfuranones (mutagen-X) derivatives

    Article • Journal of Computer-Aided Molecular Design, November 2004, Springer Science + Business Media

    Professor Paul Popelier

  110. High-Speed Calculation of AIM Charges through the Electronegativity Equalization Method

    Article • The Journal of Physical Chemistry A, November 2004, American Chemical Society (ACS)

    Professor Paul Popelier

  111. Polarizability of acetanilide and RDX in the crystal: effect of molecular geometry

    Article • Chemical Physics, October 2004, Elsevier

    Professor Paul Popelier

  112. The quantum topological electrostatic potential as a probe for functional group transferability

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2004, International Union of Crystallography

    Professor Paul Popelier

  113. Distributed polarizability analysis for para-nitroaniline and meta-nitroaniline: Functional group and charge-transfer contributions

    Article • The Journal of Chemical Physics, June 2004, American Institute of Physics

    Professor Paul Popelier

  114. Quantitative structure–activity relationships from optimised ab initio bond lengths: steroid binding affinity and antibacterial activity of nitrofuran derivatives

    Article • Journal of Computer-Aided Molecular Design, February 2004, Springer Science + Business Media

    Professor Paul Popelier

  115. Estimation of p K a Using Quantum Topological Molecular Similarity Descriptors:  Application to Carboxylic Acids, Anilines and Phenols

    Article • The Journal of Organic Chemistry, January 2004, American Chemical Society (ACS)

    Professor Paul Popelier

  116. Simulation of liquid water using a high-rank quantum topological electrostatic potential

    Article • International Journal of Quantum Chemistry, January 2004, Wiley

    Professor Paul Popelier

  117. High-rank quantum topological electrostatic potential: Molecular dynamics simulation of liquid hydrogen fluoride

    Article • The Journal of Chemical Physics, August 2003, American Institute of Physics

    Professor Paul Popelier

  118. Atomic Properties of Amino Acids: Computed Atom Types as a Guide for Future Force-Field Design

    Article • ChemPhysChem, August 2003, Wiley

    Professor Paul Popelier

  119. “Chemical Bonding and Molecular Geometry”: Comments on a Book Review

    Article • Angewandte Chemie, July 2003, Wiley

    Professor Paul Popelier

  120. The electrostatic potential generated by topological atoms: a continuous multipole method leading to larger convergence regions

    Article • Chemical Physics Letters, July 2003, Elsevier

    Professor Paul Popelier

  121. An algorithm to delineate and integrate topological basins in a three-dimensional quantum mechanical density function

    Article • Journal of Computational Chemistry, June 2003, Wiley

    Professor Paul Popelier

  122. Ester Hydrolysis Rate Constant Prediction from Quantum Topological Molecular Similarity Descriptors

    Article • The Journal of Physical Chemistry A, June 2003, American Chemical Society (ACS)

    Professor Paul Popelier

  123. Atomic Properties of Selected Biomolecules: Quantum Topological Atom Types of Hydrogen, Oxygen, Nitrogen and Sulfur Occurring in Natural Amino Acids and Their Derivatives

    Article • Chemistry - A European Journal, March 2003, Wiley

    Professor Paul Popelier

  124. An improved algorithm to locate critical points in a 3D scalar field as implemented in the program MORPHY

    Article • Journal of Computational Chemistry, February 2003, Wiley

    Professor Paul Popelier

  125. Functional groups expressed as graphs extracted from the Laplacian of the electron density

    Article • International Journal of Quantum Chemistry, February 2003, Wiley

    Professor Paul Popelier

  126. Atomic Properties of Selected Biomolecules:  Quantum Topological Atom Types of Carbon Occurring in Natural Amino Acids and Derived Molecules

    Article • Journal of the American Chemical Society, February 2003, American Chemical Society (ACS)

    Professor Paul Popelier

  127. The full topology of the Laplacian of the electron density: scrutinising a physical basis for the VSEPR model

    Article • Faraday Discussions, January 2003, Royal Society of Chemistry

    Professor Paul Popelier

  128. Improved convergence of the ‘atoms in molecules’ multipole expansion of electrostatic interaction

    Article • Molecular Physics, November 2002, Taylor & Francis

    Professor Paul Popelier

  129. A topological study of homonuclear multiple bonds between the elements of group 14

    Article • Journal of the Chemical Society Dalton Transactions, August 2002, Royal Society of Chemistry

    Professor Paul Popelier

  130. The prediction of energies and geometries of hydrogen bonded DNA base-pairs via a topological electrostatic potentialElectronic supplementary information (ESI) available: Comparison of the BSSE corrected interaction energies, geometrical parameters and...

    Article • Physical Chemistry Chemical Physics, August 2002, Royal Society of Chemistry

    Professor Paul Popelier

  131. The Elusive Atomic Rationale for DNA Base Pair Stability

    Article • Journal of the American Chemical Society, July 2002, American Chemical Society (ACS)

    Professor Paul Popelier

  132. Quantum topological molecular similarity. Part 5. Further development with an application to the toxicity of polychlorinated dibenzo-p-dioxinsThe IUPAC name for dibenzo-p-dioxin is dibenzo[b,e][1,4]dioxin.(PCDDs)

    Article • Journal of the Chemical Society Perkin Transactions 2, May 2002, Royal Society of Chemistry

    Professor Paul Popelier

  133. Distributed response analysis of conductive behavior in single molecules

    Article • Proceedings of the National Academy of Sciences, April 2002, Proceedings of the National Academy of Sciences

    Professor Paul Popelier

  134. Quantum topological molecular similarity. Part 4.See ref. 7 for Part 3. A QSAR study of cell growth inhibitory properties of substituted (E)-1-phenylbut-1-en-3-ones

    Article • Journal of the Chemical Society Perkin Transactions 2, January 2002, Royal Society of Chemistry

    Professor Paul Popelier

  135. Convergence of the Electrostatic Interaction Based on Topological Atoms

    Article • The Journal of Physical Chemistry A, September 2001, American Chemical Society (ACS)

    Professor Paul Popelier

  136. On the Full Topology of the Laplacian of the Electron Density II:  Umbrella Inversion of the Ammonia Molecule

    Article • The Journal of Physical Chemistry A, August 2001, American Chemical Society (ACS)

    Professor Paul Popelier

  137. Distributed polarizability of the water dimer: Field-induced charge transfer along the hydrogen bond

    Article • The Journal of Chemical Physics, May 2001, American Institute of Physics

    Professor Paul Popelier

  138. Quantum Molecular Similarity. 3. QTMS Descriptors

    Article • Journal of Chemical Information and Modeling, May 2001, American Chemical Society (ACS)

    Professor Paul Popelier

  139. Atom–atom partitioning of intramolecular and intermolecular Coulomb energy

    Article • The Journal of Chemical Physics, April 2001, American Institute of Physics

    Professor Paul Popelier

  140. A fast algorithm to compute atomic charges based on the topology of the electron density

    Article • Theoretical Chemistry Accounts, April 2001, Springer Science + Business Media

    Professor Paul Popelier

  141. Protonation energies and the Laplacian of the electron density: A critical examination

    Article • Physical Chemistry Chemical Physics, January 2001, Royal Society of Chemistry

    Professor Paul Popelier

  142. Distributed Response Analysis of the Water Dimer

    Article • January 2001, Springer Science + Business Media

    Professor Paul Popelier

  143. MRS 2001 (Boston): Design and Quantification of a Nanoscale Field Effect Transistor: Distributed Response Analysis for Investigating Conductive Behaviour.

    Article • MRS Proceedings, January 2001, Cambridge University Press

    Professor Paul Popelier

  144. Convergence of the multipole expansion for electrostatic potentials of finite topological atoms

    Article • The Journal of Chemical Physics, September 2000, American Institute of Physics

    Professor Paul Popelier

  145. Atomic Partitioning of Molecular Electrostatic Potentials

    Article • The Journal of Physical Chemistry A, August 2000, American Chemical Society (ACS)

    Professor Paul Popelier

  146. Atomic properties of selected biomolecules. Part 1. The interpretation of atomic integration errors

    Article • Canadian Journal of Chemistry, April 2000, Canadian Science Publishing

    Professor Paul Popelier

  147. On the full topology of the Laplacian of the electron density

    Article • Coordination Chemistry Reviews, February 2000, Elsevier

    Professor Paul Popelier

  148. Atomic properties of selected biomolecules. Part 1. The interpretation of atomic integration errors

    Article • Canadian Journal of Chemistry, January 2000, Canadian Science Publishing

    Professor Paul Popelier

  149. Quantum Molecular Similarity. 1. BCP Space

    Article • The Journal of Physical Chemistry A, April 1999, American Chemical Society (ACS)

    Professor Paul Popelier

  150. Quantum molecular similarity. Part 2: The relation between properties in BCP space and bond length

    Article • Canadian Journal of Chemistry, January 1999, Canadian Science Publishing

    Professor Paul Popelier

  151. Quantum molecular similarity. Part 2: The relation between properties in BCP space and bond length

    Article • Canadian Journal of Chemistry, January 1999, Canadian Science Publishing

    Professor Paul Popelier

  152. Characterization of a Dihydrogen Bond on the Basis of the Electron Density

    Article • The Journal of Physical Chemistry A, March 1998, American Chemical Society (ACS)

    Professor Paul Popelier

  153. Characterization of an agostic bond on the basis of the electron density

    Article • Journal of Organometallic Chemistry, March 1998, Elsevier

    Professor Paul Popelier

  154. A method to integrate an atom in a molecule without explicit representation of the interatomic surface

    Article • Computer Physics Communications, February 1998, Elsevier

    Professor Paul Popelier

  155. The polarizabilities of halide ions in crystals

    Article • Journal of Physics Condensed Matter, January 1997, Institute of Physics Publishing

    Professor Paul Popelier

  156. On the differential geometry of interatomic surfaces

    Article • Canadian Journal of Chemistry, June 1996, Canadian Science Publishing

    Professor Paul Popelier

  157. Topological studies of the charge density of some group 2 metallocenes M(η 5 -C 5 H 5 ) 2 (M = Mg or Ca)

    Article • Canadian Journal of Chemistry, June 1996, Canadian Science Publishing

    Professor Paul Popelier

  158. Integration of atoms in molecules: a critical examination

    Article • Molecular Physics, April 1996, Taylor & Francis

    Professor Paul Popelier

  159. Integration of atoms in molecules: a critical examination

    Article • Molecular Physics, April 1996, Taylor & Francis

    Professor Paul Popelier

  160. MORPHY, a program for an automated “atoms in molecules” analysis

    Article • Computer Physics Communications, February 1996, Elsevier

    Professor Paul Popelier

  161. The Electron Pair

    Article • The Journal of Physical Chemistry B, January 1996, American Chemical Society (ACS)

    Professor Paul Popelier

  162. On the polarizabilities of the doubly charged ions of group IIB

    Article • Molecular Physics, December 1995, Taylor & Francis

    Professor Paul Popelier

  163. The influence of improved dipole-quadrupole dispersion coefficients on the predicted cohesion of ionic oxides

    Article • Journal of Physics Condensed Matter, June 1995, Institute of Physics Publishing

    Professor Paul Popelier

  164. Conformational dependence of atomic multipole moments

    Article • Chemical Physics Letters, June 1995, Elsevier

    Professor Paul Popelier

  165. Potential energy surfaces of several van der Waals complexes modelled using distributed multipoles

    Article • Chemical Physics Letters, June 1995, Elsevier

    Professor Paul Popelier

  166. Characterization of C-H-O Hydrogen Bonds on the Basis of the Charge Density

    Article • The Journal of Physical Chemistry B, June 1995, American Chemical Society (ACS)

    Professor Paul Popelier

  167. Potential energy surfaces of van der Waals complexes of water and hydrogen halides modeled using distributed multipoles

    Article • The Journal of Chemical Physics, April 1995, American Institute of Physics

    Professor Paul Popelier

  168. Molecular similarity and complementarity based on the theory of atoms in molecules

    Article • January 1995, Springer Science + Business Media

    Professor Paul Popelier

  169. A robust algorithm to locate automatically all types of critical points in the charge density and its Laplacian

    Article • Chemical Physics Letters, September 1994, Elsevier

    Professor Paul Popelier

  170. Formulae for the first and second derivatives of anisotropie potentials with respect to geometrical parameters

    Article • Molecular Physics, June 1994, Taylor & Francis

    Professor Paul Popelier

  171. Effect of Twisting a Polypeptide on Its Geometry and Electron Distribution

    Article • The Journal of Physical Chemistry B, April 1994, American Chemical Society (ACS)

    Professor Paul Popelier

  172. Theoretical Definition of a Functional Group and the Molecular Orbital Paradigm

    Article • Angewandte Chemie International Edition in English, March 1994, Wiley

    Professor Paul Popelier

  173. Die Theoretische Definition einer funktionellen Gruppe und das Paradigma des Molekülorbitals

    Article • Angewandte Chemie, March 1994, Wiley

    Professor Paul Popelier

  174. An analytical expression for interatomic surfaces in the theory of atoms in molecules

    Article • February 1994, Springer Science + Business Media

    Professor Paul Popelier

  175. Topography of potential-energy surfaces for Van der Waals complexes

    Article • Faraday Discussions, January 1994, Royal Society of Chemistry

    Professor Paul Popelier

  176. Structures of cubic and orthorhombic phases of acetylene by single-crystal neutron diffraction. Erratum

    Article • Acta Crystallographica Section B Structural Science, February 1993, International Union of Crystallography

    Professor Paul Popelier

  177. Structures of cubic and orthorhombic phases of acetylene by single-crystal neutron diffraction

    Article • Acta Crystallographica Section B Structural Science, October 1992, International Union of Crystallography

    Professor Paul Popelier

  178. Theoretical study of neutral and of acid and base-promoted hydrolysis of formamide

    Article • The Journal of Physical Chemistry B, September 1992, American Chemical Society (ACS)

    Professor Paul Popelier

  179. Similarity and complementarity in chemistry

    Article • Journal of Molecular Structure THEOCHEM, March 1992, Elsevier

    Professor Paul Popelier

  180. The existence of an intramolecular CHO hydrogen bond in creatine and carbamoyl sarcosine

    Article • Chemical Physics Letters, February 1992, Elsevier

    Professor Paul Popelier

  181. An ab initio study of crystal field effects, part 3: Solid- and gas-phase geometry of formamide, modeling the changes in a peptide group due to hydrogen bonds

    Article • Structural Chemistry, January 1991, Springer Science + Business Media

    Professor Paul Popelier

  182. Lithium hydrogen maleate dihydrate

    Article • Acta Crystallographica Section C Crystal Structure Communications, July 1989, International Union of Crystallography

    Professor Paul Popelier

  183. An ab-initio study of crystal field effects: solid-state and gas-phase geometry of acetamide

    Article • Journal of the American Chemical Society, July 1989, American Chemical Society (ACS)

    Professor Paul Popelier

  184. Ab Initio Studies of Crystal Field Effects in Acetylene.

    Article • Acta Chemica Scandinavica, January 1988, Danish Chemical Society

    Professor Paul Popelier

  185. Quantum topological atoms

    Article • Royal Society of Chemistry

    Professor Paul Popelier

  186. Topological Atom–Atom Partitioning of Molecular Exchange Energy and its Multipolar Convergence

    Article • Wiley

    Professor Paul Popelier