Prof Paul Popelier - publications

2012

• P.L.A.Popelier. A generic force field based on Quantum Chemical Topology. In: C.Gatti and P.Macchi, ed. Modern Charge Density Analysis. Germany, Springer.2012: eScholarID:161264
• M.J.L. Mills and P.L.A. Popelier. Polarisable multipolar Electrostatics from the Machine Learning Method Kriging: an application to alanine. Theor.Chem.Accounts. 2012; 131: 1137-1153. eScholarID:161262
• P.L.A.Popelier. Quantum Chemical Topology in Drug Design. In: L. Banting and T. Clark, ed. RSC Drug Discovery Series No. 20: Drug Design Strategies. 6. Great Britain, Royal Society of Chemistry.2012: eScholarID:161265

2011

• Popelier, P.L.A. Models for Bonding in Chemistry by V. Magnasco. Book Review. Chemistry World. 2011 March; 8(3): 1. eScholarID:152029
• Popelier, P.L.A. Solving the Schrödinger equation. London, GB: Imperial Press:2011. eScholarID:152046
• Alkorta I, Elguero J, Popelier P. Thermodynamic and kinetic effects of Lewis acid complexation on a Schiff base present in two tautomeric forms. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY. 2011 September; 24(9): 744-750. eScholarID:152016 | DOI:10.1002/poc.1813
• Cheeseman J, Shaik M, Popelier P, Blanch E. Calculation of Raman Optical Activity Spectra of Methyl-beta-D-Glucose Incorporating a Full Molecular Dynamics Simulation of Hydration Effects. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 2011 April; 133(13): 4991-4997. eScholarID:152009 | DOI:10.1021/ja110825z
• Garcia-Revilla M, Popelier P, Francisco E, Martin Pendas A. Nature of Chemical Interactions from the Profiles of Electron Delocalization Indices. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2011 June; 7(6): 1704-1711. eScholarID:152012 | DOI:10.1021/ct2001842
• Harding A, Popelier P. pK(a) Prediction from an ab initio bond length: part 2-phenols. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2011; 13(23): 11264-11282. eScholarID:152011 | DOI:10.1039/c1cp20379g
• Harding A, Popelier P. pK(a) prediction from an ab initio bond length: Part 3-benzoic acids and anilines. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2011; 13(23): 11283-11293. eScholarID:152014 | DOI:10.1039/c1cp20380k
• Liem S, Shaik M, Popelier P. Aqueous Imidazole Solutions: A Structural Perspective from Simulations with High-Rank Electrostatic Multipole Moments. JOURNAL OF PHYSICAL CHEMISTRY B. 2011 October; 115(39): 11389-11398. eScholarID:152010 | DOI:10.1021/jp2053234
• Mejia S, Mills M, Shaik M, Mondragon F, Popelier P. The dynamic behavior of a liquid ethanol-water mixture: a perspective from quantum chemical topology. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2011; 13(17): 7821-7833. eScholarID:152015 | DOI:10.1039/c0cp02869j
• Mills M, Popelier P. Intramolecular polarisable multipolar electrostatics from the machine learning method Kriging. COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2011 November; 975(1-3, SI): 42-51. eScholarID:152008 | DOI:10.1016/j.comptc.2011.04.004
• Popelier P. Fully Analytical Integration Over the 3D Volume Bounded by the beta Sphere in Topological Atoms. JOURNAL OF PHYSICAL CHEMISTRY A. 2011 November; 115(45, SI): 13169-13179. eScholarID:152013 | DOI:10.1021/jp206223g

2010

• P.L.A.Popelier. Developing Quantum Topological Molecular Similarity (QTMS). In: C.F.Matta, ed. Quantum Biochemistry: Electronic Structure and Biological Activity. Weinheim, Germany, Wiley-VCH.2010: eScholarID:114554
• Devereux M, Popelier P. In Silico Techniques for the Identification of Bioisosteric Replacements for Drug Design. CURRENT TOPICS IN MEDICINAL CHEMISTRY. 2010 April; 10(6): 657-668. eScholarID:114545 | DOI:10.2174/156802610791111470
• Handley C, Popelier P. Potential Energy Surfaces Fitted by Artificial Neural Networks. JOURNAL OF PHYSICAL CHEMISTRY A. 2010 March; 114(10): 3371-3383. eScholarID:114543 | DOI:10.1021/jp9105585
• Hawe G, Popelier P. A water potential based on multipole moments trained by machine learning - Reducing maximum energy errors. CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE. 2010 November; 88(11): 1104-1111. eScholarID:114547 | DOI:10.1139/V10-075
• Hawe G, Alkorta I, Popelier P. Prediction of the Basicities of Pyridines in the Gas Phase and in Aqueous Solution. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2010 January; 50(1): 87-96. eScholarID:114546 | DOI:10.1021/ci900396k
• Kar S, Harding A, Roy K, Popelier P. QSAR with quantum topological molecular similarity indices: toxicity of aromatic aldehydes to Tetrahymena pyriformis. SAR AND QSAR IN ENVIRONMENTAL RESEARCH. 2010; 21(1-2): 149-168. eScholarID:114550 | DOI:10.1080/10629360903568697
• Shaik M, Liem S, Popelier P. Properties of liquid water from a systematic refinement of a high-rank multipolar electrostatic potential. JOURNAL OF CHEMICAL PHYSICS. 2010 May; 132(17): eScholarID:114549 | DOI:10.1063/1.3409563
• Shaik M, Liem S, Yuan Y, Popelier P. Simulation of liquid imidazole using a high-rank quantum topological electrostatic potential. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2010; 12(45): 15040-15055. eScholarID:114551 | DOI:10.1039/c0cp00417k
• Solano C, Pendas A, Francisco E, Blanco M, Popelier P. Convergence of the multipole expansion for 1,2 Coulomb interactions: The modified multipole shifting algorithm. JOURNAL OF CHEMICAL PHYSICS. 2010 May; 132(19): eScholarID:114548 | DOI:10.1063/1.3430523
• Xu H, Das A, Horie M, Shaik M, Smith A, Luo Y, Lu X, Collins R, Liem S, Song A, Popelier P, Turner M, Xiao P, Kinloch I, Ulijn R. An investigation of the conductivity of peptide nanotube networks prepared by enzyme-triggered self-assembly. NANOSCALE. 2010; 2(6): 960-966. eScholarID:114544 | DOI:10.1039/b9nr00233b

2009

• P.Bultinck and P.L.A.Popelier. Atomis in Molecules and Population Analysis. In: P.K.Chattaraj, ed. Chemical Reactivity Theory. A Density Functional View. Taylor & Francis.2009: eScholarID:80125
• Devereux M, Popelier P, McLay I. A refined model for prediction of hydrogen bond acidity and basicity parameters from quantum chemical molecular descriptors. Physical Chemistry Chemical Physics. 2009; 11(10): 1595-1603. eScholarID:80114 | DOI:10.1039/b816321a
• Devereux M, Popelier P, McLay I. Quantum Isostere Database: A Web-Based Tool Using Quantum Chemical Topology To Predict Bioisosteric Replacements for Drug Design. Journal of Chemical Information and Modeling. 2009; 49(6): 1497-1513. eScholarID:80112 | DOI:10.1021/ci900085d
• Devereux M, Popelier P, McLay I. Toward an Ab Initio Fragment Database for Bioisosterism: Dependence of QCT Properties on Level of Theory, Conformation, and Chemical Environment. Journal of Computational Chemistry. 2009; 30(8): 1300-1318. eScholarID:80113 | DOI:10.1002/jcc.21146
• Handley C, Popelier P. Dynamically Polarizable Water Potential Based on Multipole Moments Trained by Machine Learning. Journal of Chemical Theory and Computation. 2009; 5(6): 1474-1489. eScholarID:80116 | DOI:10.1021/ct800468h
• Handley C, Hawe G, Kell D, Popelier P. Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning. Physical Chemistry Chemical Physics. 2009; 11(30): 6365-6376. eScholarID:80115 | DOI:10.1039/b905748j
• Harding A, Wedge D, Popelier P. pK(a) Prediction from "Quantum Chemical Topology" Descriptors. Journal of Chemical Information and Modeling. 2009; 49(8): 1914-1924. eScholarID:80117 | DOI:10.1021/ci900172h
• Popelier P, Bremond E. Geometrically Faithful Homeomorphisms Between the Electron Density and the Bare Nuclear Potential. International Journal of Quantum Chemistry. 2009; 109(11): 2542-2553. eScholarID:80118 | DOI:10.1002/qua.22215
• Roy K, Popelier P. Predictive QSPR modeling of the acidic dissociation constant (pK(a)) of phenols in different solvents. Journal of Physical Organic Chemistry. 2009; 22(3): 186-196. eScholarID:80119 | DOI:10.1002/poc.1447
• Xue C, Popelier P. Prediction of Interaction Energies of Substituted Hydrogen-Bonded Watson-Crick Cytosine:Guanine(8X) Base Pairs. Journal of Physical Chemistry B. 2009; 113(10): 3245-3250. eScholarID:80120 | DOI:10.1021/jp8071926

2008

• Bytheway I, Darley M, Popelier P. The Calculation of Polar Surface Area from First Principles: An Application of Quantum Chemical Topology to Drug Design. ChemMedChem. 2008; 3: 445-453. eScholarID:70440 | DOI:10.1002/cmdc.200700262
• Darley M, Handley C, Popelier P. Beyond Point Charges: Dynamic Polarization from Neural Net Predicted Multipole Moments. J.Chem.Theory & Comp. 2008; 4(9): 1435-1448. eScholarID:70442 | DOI:10.1021/ct800166r
• Darley M, Popelier P. Role of Short-Range Electrostatics in Torsional Potentials. J.Phys.Chem. A. 2008; 112: 12954-12965. eScholarID:70443 | DOI:10.1021/jp803271w
• Handley C, Popelier P. The Asymptotic Behavior of the Dipole and Quadrupole Moment of a Single Water Molecule from Gas Phase to Large Clusters: a QCT Analysis. Synth.&React. in Inorg., Metal-Org., and Nano-Metal Chem. 2008; 38: 91-100. eScholarID:70445
• Hemmateenejad B, Mehdipour A, Popelier P. Quantum Topological QSAR Models based on the MOLMAP Approach. Chem Biol Drug Des. 2008; 72: 551-563. eScholarID:70446 | DOI:10.1111/j.1747-0285.2008.00731.x
• Liem S, Popelier P. Properties and 3D structure of liquid water: a perspective from a high-rank multipolar electrostatic potential. J.Chem.Theory & Comp. 2008; 4: 353-365. eScholarID:70448 | DOI:10.1021/ct700266n
• Popelier P. Book Review 'Molecular Aggregation. 19th IUCr Monograph on Crystallography' by A. Gavezzotti. Crystallography Reviews. 2008; 14: 81-83. eScholarID:70454 | DOI:10.1080/08893110802008425
• Porter A, Liem S, Popelier P. Room Temperature Ionic Liquids containing low water concentrations - a Molecular Dynamics study. Phys.Chem.Chem.Phys. 2008; 10: 4240-4248. eScholarID:70457 | DOI:10.1039/b718011j
• Roy K, Popelier P. Exploring Predictive QSAR Models Using Quantum Topological Molecular Similarity (QTMS) Descriptors for Toxicity of Nitroaromatics to Saccharomyces cerevisiae. QSAR & Comb.Sci. 2008; 27: 1006-1012. eScholarID:70467 | DOI:10.1002/qsar.200810028
• Roy K, Popelier P. Exploring predictive QSAR models for hepatocyte toxicity of phenols using QTMS descriptors. Bioorg.Med.Chem.Lett. 2008; 18: 2604-2609. eScholarID:70466 | DOI:10.1016/j.bmcl.2008.03.035
• Shaik M, Devereux M, Popelier P. The importance of multipole moments when describing water and hydrated amino acid cluster geometry. Molec.Phys. 2008; 106: 1495-1510. eScholarID:70468 | DOI:10.1080/00268970802060708
• Xue C, Popelier P. Computational Study of Substituent Effects on the Interaction Energies of Hydrogen-Bonded Watson-Crick Cytosine:Guanine Base Pairs. J.Phys.Chem.B. 2008; 112: 5257-5264. eScholarID:70475 | DOI:10.1021/jp7108913

2007

• Chaudry U, Singh N, Popelier P. A Quantitative Structure-Activity Relationship of 1,4-Dihydropyridine Calcium Channel Blockers with Electronic Descriptors produced by Quantum Chemical Topology. Theoretical Aspects of Chemical Reactivity. Chapter 15. Netherlands., Elsevier.2007: eScholarID:70441
• Devereux M, Popelier P. The effects of hydrogen-bonding environment on the polarization and electronic properties of water molecules. J.Phys.Chem.A. 2007; 111(8): 1536-1544. eScholarID:70444
• Houlding S, Liem S, Popelier P. A polarisable high-rank quantum topological electrostatic potential developed using neural networks: Molecular dynamics simulations on the hydrogen fluoride dimer. Int.J.Quant.Chem. 2007; 107: 2817-2827. eScholarID:70447
• Popelier P. Preface. Faraday Discussions. 2007; 135: 1-3. eScholarID:70453
• Rafat M, Popelier P. Atom-atom partitioning of total (super)molecular energy: the hidden terms of classical force fields. J.Comp.Chem. 2007; 28: 292-301. eScholarID:70462
• Rafat M, Popelier P. Long range behaviour of high-rank topological multipole moments. J.Comp.Chem. 2007; 28: 832-838. eScholarID:70463
• Rafat M, Popelier P. Topological atom-atom partitioning of molecular exchange energy and its multipolar convergence. Quantum Theory of Atoms in Molecules. 5. Weinheim, Germany, Wiley-VCH.2007: eScholarID:70461
• Rafat M, Popelier P. Visualisation and integration of quantum topological atoms by spatial discretisation into finite elements. J.Comp.Chem. 2007; 28: 2602-2617. eScholarID:70464
• Singh N, Shaik M, O'Malley P, Popelier P. Calculation of the relative acidities and oxidation potentials of para-substituted phenols. A model for alpha-tocopherol in solution. Organ.& Biol.Chem. 2007; 5: 1739-1743. eScholarID:70473
• Singh N, O'Malley P, Popelier P. Electronic structure calculations of Vitamin E analogues: A model for calculated geometries, hyperfine coupling constants, reaction enthalpies (ΔHr) and relativebond dissociation enthalpies (ΔBDE). J.Mol.Struct (THEOCHEM). 2007; 811: 249-254. eScholarID:70471

2006

• Bultinck P, Rafat M, Ponec R, van Gheluwe B, Carbó-Dorca R, Popelier P. Electron Delocalization and Aromaticity in linear Polyacenes: Atoms in Molecules multicenter Delocalization Index. J.Phys.Chem. A. 2006; 110: 7642-7648. eScholarID:70439
• Loader R, Singh N, O'Malley P, Popelier P. The Cytotoxicity of ortho alkyl substituted 4-X-phenols: A QSAR based on theoretical bond lengths and electron densities. Bioorg.&Med.Chem.Lett. 2006; 16: 1249-1254. eScholarID:70449
• Popelier P, Smith P. QSAR models based on Quantum Topological Molecular Similarity. Eur.J.Med.Chem. 2006; 41: 862-873. eScholarID:70456
• Rafat M, Popelier P. A convergent multipole expansion for 1,3 and 1,4 Coulomb interactions. J.Chem.Phys. 2006; 124: eScholarID:70460
• Rafat M, Shaik M, Popelier P. Transferability of quantum topological atoms in terms of electrostatic interaction energy. J.Phys.Chem.A. 2006; 110: 13578-13583. eScholarID:70465
• Singh N, Loader R, O'Malley P, PLA P. Computation of relative Bond Dissociation Enthalpies(ΔBDE) of phenolic antioxidants from Quantum Topological Molecular Similarity (QTMS). J.Phys.Chem.B. 2006; 110: 6498-6503. eScholarID:70470
• Singh N, Popelier P, O'Malley P. Substituent effects on the stability of para-substituted benzyl radicals. Chem.Phys.Lett. 2006; 426: 219-221. eScholarID:70472

2005

• Popelier P, Rafat M, Devereux M, Liem S, Leslie M. Towards a Force Field via Quantum Chemical Topology. Lecture Series on Computer and Computational Sciences. 2005; 4: 1251-1255. eScholarID:70450
• Popelier P. "Quantum Leaps" Book review. Chemistry & Industry. 2005; (14): eScholarID:70452
• Popelier P. Quantum Chemical Topology: on Bonds and Potentials. Intermolecular Forces and Clusters. 115. Springer, Germany.2005: eScholarID:70451
• Rafat M, Devereux M, Popelier P. Rendering of quantum topological atoms and bonds. J. Mol.Graphics & Modell. 2005; 24: 111-120. eScholarID:70458
• Rafat M, Popelier P. The electrostatic potential generated by topological atoms. Part II: inverse multipole moments. J.Chem.Phys. 2005; 123: 204103-1,7. eScholarID:70459
• Singh N, O'Malley P, Popelier P. Mechanistic aspects of hydrogen abstraction for phenolic antioxidants. Electronic structure and topological electron density analysis. Physical Chemistry Chemical Physics. 2005; 7(4): 614-619. eScholarID:70469
• Smith P, Popelier P. Quantum Chemical Topology (QCT) descriptors as substitutes for appropriate Hammett constants. Org. & Biomol.Chem. 2005; 3: 3399-3407. eScholarID:70474

2004

• Bultinck P, Vanholme R, Popelier P, De Proft F, Geerlings P. High-speed calculation of AIM charges through the electronegativity equalization method. Journal of Physical Chemistry A. 2004; 108(46): 10359-10366. eScholarID:160617 | DOI:10.1021/jp0469281
• Chaudry U, Popelier P. Estimation of pK(a) using quantum topological molecular similarity descriptors: Application to carboxylic acids, anilines and phenols. Journal of Organic Chemistry. 2004; 69(2): 233-241. eScholarID:160616 | DOI:10.1021/jo0347415
• Liem S, Popelier P, Leslie M. Simulation of liquid water using a high-rank quantum topological electrostatic potential. International Journal of Quantum Chemistry. 2004; 99(5): 685-694. eScholarID:160625 | DOI:10.1002/qua.20025
• Panhuis M, Munn R, Popelier P. Distributed polarizability analysis for para-nitroaniline and meta-nitroaniline: Functional group and charge-transfer contributions. Journal of Chemical Physics. 2004; 120(24): 11479-11486. eScholarID:160613 | DOI:10.1063/1.1752879
• Popelier P, Smith P, Chaudry U. Quantitative structure-activity relationships of mutagenic activity from quantum topological descriptors: triazenes and halogenated hydroxyfuranones (mutagen-X) derivatives. Journal of Computer-Aided Molecular Design. 2004; 18(11): 709-718. eScholarID:160623 | DOI:10.1007/s10822-004-6815-7
• Popelier P, Devereux M, Rafat M. The quantum topological electrostatic potential as a probe for functional group transferability. Acta Crystallographica Section A. 2004; 60: 427-433. eScholarID:160627 | DOI:10.1107/s0108767304016228
• Smith P, Popelier P. Quantitative structure-activity relationships from optimised ab initio bond lengths: steroid binding affinity and antibacterial activity of nitrofuran derivatives. Journal of Computer-Aided Molecular Design. 2004; 18(2): 135-143. eScholarID:160622 | DOI:10.1023/B:jcam.0000030036.67468.7c
• Tsiaousis D, Munn R, Smith P, Popelier P. Polarizability of acetanilide and RDX in the crystal: effect of molecular geometry. Chemical Physics. 2004; 305(1-3): 317-323. eScholarID:160620 | DOI:10.1016/j.chemphys.2004.07.013
• in het Panhuis M, Munn R, Popelier P. Distributed polarizability analysis for para-nitroaniline and meta-nitroaniline: functional group and charge-transfer contributions. The Journal of chemical physics. 2004; 120(24): 11479-86. eScholarID:160611 | DOI:10.1063/1.1752879

2003

• Chaudry U, Popelier P. Ester hydrolysis rate constant prediction from quantum topological molecular similarity descriptors. Journal of Physical Chemistry A. 2003; 107(22): 4578-4582. eScholarID:160614 | DOI:10.1021/jp034272a
• Liem S, Popelier P. High-rank quantum topological electrostatic potential: Molecular dynamics simulation of liquid hydrogen fluoride. Journal of Chemical Physics. 2003; 119(8): 4560-4566. eScholarID:160618 | DOI:10.1063/1.1593012
• Malcolm N, Popelier P. An algorithm to delineate and integrate topological basins in a three-dimensional quantum mechanical density function. Journal of Computational Chemistry. 2003; 24(10): 1276-1282. eScholarID:160603 | DOI:10.1002/jcc.10250
• Malcolm N, Popelier P. An improved algorithm to locate critical points in a 3D scalar field as implemented in the program MORPHY. Journal of Computational Chemistry. 2003; 24(4): 437-442. eScholarID:160608 | DOI:10.1002/jcc.10203
• Malcolm N, Popelier P. The full topology of the Laplacian of the electron density: scrutinising a physical basis for the VSEPR model. Faraday Discussions. 2003; 124: 353-363. eScholarID:160630 | DOI:10.1039/b211650m
• Popelier P, Aicken F. Atomic properties of amino acids: Computed atom types as a guide for future force-field design. ChemPhysChem. 2003; 4(8): 824-829. eScholarID:160605 | DOI:10.1002/cphc.200300737
• Popelier P, Aicken F. Atomic properties of selected biomolecules: Quantum topological atom types of carbon occurring in natural amino acids and derived molecules. Journal of the American Chemical Society. 2003; 125(5): 1284-1292. eScholarID:160604 | DOI:10.1021/ja0284198
• Popelier P, Aicken F. Atomic properties of selected biomolecules: Quantum topological atom types of hydrogen, oxygen, nitrogen and sulfur occurring in natural amino acids and their derivatives. Chemistry-a European Journal. 2003; 9(5): 1207-1216. eScholarID:160606 | DOI:10.1002/chem.200390138
• Popelier P, Burke J, Malcolm N. Functional groups expressed as graphs extracted from the Laplacian of the electron density. International Journal of Quantum Chemistry. 2003; 92(3): 326-336. eScholarID:160615 | DOI:10.1002/qua.10483
• Popelier P, Rafat M. The electrostatic potential generated by topological atoms: a continuous multipole method leading to larger convergence regions. Chemical Physics Letters. 2003; 376(1-2): 148-153. eScholarID:160626 | DOI:10.1016/s0009-2614(03)00957-6

2002

• P.L.A.Popelier, P.J. Smith. Quantum topological Atoms. In: A.Hinchliffe, ed. Royal Society of Chemistry Specialist Periodical Report. 8. RSC.2002: eScholarID:161269
• Joubert L, Popelier P. Improved convergence of the 'atoms in molecules' multipole expansion of electrostatic interaction. Molecular Physics. 2002; 100(21): 3357-3365. eScholarID:160619 | DOI:10.1080/00268970210152773
• Joubert L, Popelier P. The prediction of energies and geometries of hydrogen bonded DNA base-pairs via a topological electrostatic potential. Physical Chemistry Chemical Physics. 2002; 4(18): 4353-4359. eScholarID:160628 | DOI:10.1039/b204485d
• Malcolm N, Gillespie R, Popelier P. A topological study of homonuclear multiple bonds between the elements of group 14. Journal of the Chemical Society-Dalton Transactions. 2002; (17): 3333-3341. eScholarID:160607 | DOI:10.1039/b110610b
• O'Brien S, Popelier P. Quantum topological molecular similarity. Part 4. A QSAR study of cell growth inhibitory properties of substituted (E)-1-phenylbut-1-en-3-ones. Journal of the Chemical Society-Perkin Transactions 2. 2002; (3): 478-483. eScholarID:160624 | DOI:10.1039/b110080g
• Panhuis M, Coleman J, Popelier P, Foley B, Munn R, Blau W. Design and quantification of a nanoscale field effect transistor: distributed response analysis for investigating conductive behaviour. Making Functional Materials with Nanotubes. 706. 2002: eScholarID:160610
• Popelier P, Chaudry U, Smith P. Quantum topological molecular similarity. Part 5. Further development with an application to the toxicity of polychlorinated dibenzo-p-dioxins (PCDDs). Journal of the Chemical Society-Perkin Transactions 2. 2002; (7): 1231-1237. eScholarID:160621 | DOI:10.1039/b203412c
• Popelier P, Joubert L. The elusive atomic rationale for DNA base pair stability. Journal of the American Chemical Society. 2002; 124(29): 8725-8729. eScholarID:160629 | DOI:Unsp ja0125164 10.1021/ja0125164
• in het Panhuis M, Munn R, Popelier P, Coleman J, Foley B, Blau W. Distributed response analysis of conductive behavior in single molecules. Proceedings of the National Academy of Sciences of the United States of America. 2002; 99 Suppl 2: 6514-7. eScholarID:160609 | DOI:10.1073/pnas.092512499

2001

• R.J. Gillespie and P.L.A. Popelier. Chemical Bonding and Molecular Geometry from Lewis to Electron Densities. New York, USA: Oxford University Press:2001. eScholarID:161267
• M.in het Panhuis, R.W.Munn, P.L.A. Popelier and W.J.Blau. Distributed Response Analysis of the Water Dimer. In: A.Driessen, ed. Nonlinear Optics for the Information Society. Dordrecht, Kluwer.2001: eScholarID:161268
• Malcolm N, Popelier P. On the full topology of the Laplacian of the electron density II: Umbrella inversion of the ammonia molecule. Journal of Physical Chemistry A. 2001; 105(32): 7638-7645. eScholarID:160581 | DOI:10.1021/jp0113937
• O'Brien S, Popelier P. Quantum molecular similarity. 3. QTMS descriptors. Journal of Chemical Information and Computer Sciences. 2001; 41(3): 764-775. eScholarID:160576 | DOI:10.1021/ci0004661
• Panhuis M, Popelier P, Munn R, Angyan J. Distributed polarizability of the water dimer: Field-induced charge transfer along the hydrogen bond. Journal of Chemical Physics. 2001; 114(18): 7951-7961. eScholarID:160562
• Popelier P. A fast algorithm to compute atomic charges based on the topology of the electron density. Theoretical Chemistry Accounts. 2001; 105(4-5): 393-399. eScholarID:160545 | DOI:10.1007/s002140000224
• Popelier P, Kosov D. Atom-atom partitioning of intramolecular and intermolecular Coulomb energy. Journal of Chemical Physics. 2001; 114(15): 6539-6547. eScholarID:160555 | DOI:10.1063/1.1356013
• Popelier P, Joubert L, Kosov D. Convergence of the electrostatic interaction based on topological atoms. Journal of Physical Chemistry A. 2001; 105(35): 8254-8261. eScholarID:160560 | DOI:10.1021/jp011511q
• Popelier P, Smith P. Protonation energies and the Laplacian of the electron density: A critical examination. Physical Chemistry Chemical Physics. 2001; 3(19): 4208-4212. eScholarID:160579 | DOI:10.1039/b104002m

2000

• P.L.A. Popelier, F.Aicken and S.E. O’Brien. Atoms in Molecules. Specialist Periodical Report. 3. Royal Society of Chemistry.2000: eScholarID:161257
• P.L.A.Popelier. Atoms in Molecules. An Introduction. Harlow, Great Britain: Pearson Education:2000. eScholarID:161260
• S.E. O’Brien and P.L.A. Popelier. Quantum Molecular Similarity : Use of Atoms in Molecules derived quantities as QSAR variables. Barcelona: 2000: -. eScholarID:161258
• Aicken F, Popelier P. Atomic properties of selected biomolecules. Part 1. The interpretation of atomic integration errors. Canadian Journal of Chemistry-Revue Canadienne De Chimie. 2000; 78(4): 415-426. eScholarID:160554 | DOI:10.1139/cjc-78-4-415
• Kosov D, Popelier P. Atomic partitioning of molecular electrostatic potentials. Journal of Physical Chemistry A. 2000; 104(31): 7339-7345. eScholarID:160556 | DOI:10.1021/jp0003407
• Kosov D, Popelier P. Convergence of the multipole expansion for electrostatic potentials of finite topological atoms. Journal of Chemical Physics. 2000; 113(10): 3969-3974. eScholarID:160561 | DOI:10.1063/1.1288384
• Popelier P. On the full topology of the Laplacian of the electron density. Coordination Chemistry Reviews. 2000; 197: 169-189. eScholarID:160568 | DOI:10.1016/s0010-8545(99)00189-7

1999

• P.L.A.Popelier. Molecular Atoms compute the future of chemistry. Scientific Computing World. 1999 February; 26-28. eScholarID:161256
• O'Brien S, Popelier P. Quantum molecular similarity. Part 2: The relation between properties in BCP space and bond length. Canadian Journal of Chemistry-Revue Canadienne De Chimie. 1999; 77(1): 28-36. eScholarID:160570 | DOI:10.1139/cjc-77-1-28
• Popelier P. Quantum molecular similarity. 1. BCP space. Journal of Physical Chemistry A. 1999; 103(15): 2883-2890. eScholarID:160565 | DOI:10.1021/jp984735q

1998

• Popelier P. A method to integrate an atom in a molecule without explicit representation of the interatomic surface. Computer Physics Communications. 1998; 108(2-3): 180-190. eScholarID:160550 | DOI:10.1016/s0010-4655(97)00121-5
• Popelier P. Characterization of a dihydrogen bond on the basis of the electron density. Journal of Physical Chemistry A. 1998; 102(10): 1873-1878. eScholarID:160552 | DOI:10.1021/jp9805048
• Popelier P, Logothetis G. Characterization of an agostic bond on the basis of the electron density. Journal of Organometallic Chemistry. 1998; 555(1): 101-111. eScholarID:160557 | DOI:10.1016/s0022-328x(97)00710-9

1997

• Pyper N, Popelier P. The polarizabilities of halide ions in crystals. Journal of Physics-Condensed Matter. 1997; 9(2): 471-488. eScholarID:160571 | DOI:10.1088/0953-8984/9/2/015

1996

• Bader R, Johnson S, Tang T, Popelier P. The electron pair. Journal of Physical Chemistry. 1996; 100(38): 15398-15415. eScholarID:160589 | DOI:10.1021/jp961297j
• Bytheway I, Popelier P, Gillespie R. Topological studies of the charge density of some group 2 metallocenes M(eta(5)-C5H5)(2) (M=Mg or Ca). Canadian Journal of Chemistry-Revue Canadienne De Chimie. 1996; 74(6): 1059-1071. eScholarID:160583 | DOI:10.1139/v96-119
• Popelier P. Integration of atoms in molecules: A critical examination. Molecular Physics. 1996; 87(5): 1169-1187. eScholarID:160582 | DOI:10.1080/00268979650027072
• Popelier P. MORPHY, a program for an automated ''atoms in molecules'' analysis. Computer Physics Communications. 1996; 93(2-3): 212-240. eScholarID:160588 | DOI:10.1016/0010-4655(95)00113-1
• Popelier P. On the differential geometry of interatomic surfaces. Canadian Journal of Chemistry-Revue Canadienne De Chimie. 1996; 74(6): 829-838. eScholarID:160566 | DOI:10.1139/v96-092

1995

• P.L.A.Popelier. Molecular Similarity and Complementarity based on the Theory of Atoms in Molecules. In: P.M. Dean, ed. Molecular Similarity in Drug Design. Blackie (Glasgow).1995: eScholarID:161253
• Koch U, Popelier P. CHARACTERIZATION OF C-H-O HYDROGEN-BONDS ON THE BASIS OF THE CHARGE-DENSITY. Journal of Physical Chemistry. 1995; 99(24): 9747-9754. eScholarID:160558 | DOI:10.1021/j100024a016
• Koch U, Popelier P, Stone A. CONFORMATIONAL DEPENDENCE OF ATOMIC MULTIPOLE MOMENTS. Chemical Physics Letters. 1995; 238(4-6): 253-260. eScholarID:160559 | DOI:10.1016/0009-2614(95)00389-l
• Popelier P, Stone A. FORMULAS FOR THE FIRST AND 2ND DERIVATIVES OF ANISOTROPIC POTENTIALS WITH RESPECT TO GEOMETRICAL PARAMETERS (VOL 82, PG 411, 1994). Molecular Physics. 1995; 84(4): 811-811. eScholarID:160587
• Pyper N, Pike C, Popelier P, Edwards P. ON THE POLARIZABILITIES OF THE DOUBLY-CHARGED IONS OF GROUP IIB. Molecular Physics. 1995; 86(5): 995-1020. eScholarID:160573 | DOI:10.1080/00268979500102541
• Pyper N, Popelier P. THE INFLUENCE OF IMPROVED DIPOLE-QUADRUPOLE DISPERSION COEFFICIENTS ON THE PREDICTED COHESION OF IONIC OXIDES. Journal of Physics-Condensed Matter. 1995; 7(26): 5013-5024. eScholarID:160580 | DOI:10.1088/0953-8984/7/26/007
• Wales D, Stone A, Popelier P. POTENTIAL-ENERGY SURFACES OF SEVERAL VAN-DER-WAALS COMPLEXES MODELED USING DISTRIBUTED MULTIPOLES. Chemical Physics Letters. 1995; 240(1-3): 89-96. eScholarID:160585 | DOI:10.1016/0009-2614(95)00497-r
• Wales D, Popelier P, Stone A. POTENTIAL-ENERGY SURFACES OF VAN-DER-WAALS COMPLEXES OF WATER AND HYDROGEN HALIDES MODELED USING DISTRIBUTED MULTIPOLES. Journal of Chemical Physics. 1995; 102(13): 5551-5565. eScholarID:160572 | DOI:10.1063/1.469284

1994

• Bader R, Popelier P, Keith T. THEORETICAL DEFINITION OF A FUNCTIONAL-GROUP AND THE MOLECULAR-ORBITAL PARADIGM. Angewandte Chemie-International Edition in English. 1994; 33(6): 620-631. eScholarID:160586 | DOI:10.1002/anie.199406201
• Popelier P. A ROBUST ALGORITHM TO LOCATE AUTOMATICALLY ALL TYPES OF CRITICAL-POINTS IN THE CHARGE-DENSITY AND ITS LAPLACIAN. Chemical Physics Letters. 1994; 228(1-3): 160-164. eScholarID:160546 | DOI:10.1016/0009-2614(94)00897-3
• Popelier P. AN ANALYTICAL EXPRESSION FOR INTERATOMIC SURFACES IN THE THEORY OF ATOMS IN MOLECULES. Theoretica Chimica Acta. 1994; 87(6): 465-476. eScholarID:160551 | DOI:10.1007/bf01127809
• Popelier P, Bader R. EFFECT OF TWISTING A POLYPEPTIDE ON ITS GEOMETRY AND ELECTRON-DISTRIBUTION. Journal of Physical Chemistry. 1994; 98(16): 4473-4481. eScholarID:160563 | DOI:10.1021/j100067a040
• Popelier P, Stone A. FORMULAS FOR THE 1ST AND 2ND DERIVATIVES OF ANISOTROPIC POTENTIALS WITH RESPECT TO GEOMETRICAL PARAMETERS. Molecular Physics. 1994; 82(2): 411-425. eScholarID:160569 | DOI:10.1080/00268979400100314
• Popelier P, Stone A, Wales D. TOPOGRAPHY OF POTENTIAL-ENERGY SURFACES FOR VAN-DER-WAALS COMPLEXES. Faraday Discussions. 1994; 97: 243-264. eScholarID:160564 | DOI:10.1039/fd9949700243

1993

• PLA Popelier. The Heptadecagon : A curious Object.... Mathematical Education. 1993; 9: 5. eScholarID:160632
• Bader R, Popelier P. ATOMIC THEOREMS. International Journal of Quantum Chemistry. 1993; 45(2): 189-207. eScholarID:160553 | DOI:10.1002/qua.560450206
• McMullan R, Kvick A, Popelier P. STRUCTURES OF CUBIC AND ORTHORHOMBIC PHASES OF ACETYLENE BY SINGLE-CRYSTAL NEUTRON-DIFFRACTION (ACTA CRYST, VOL B49, PG 145, 1993). Acta Crystallographica Section B-Structural Science. 1993; 49: 145-145. eScholarID:160575 | DOI:10.1107/s0108768192012564

1992

• Bader R, Popelier P, Chang C. SIMILARITY AND COMPLEMENTARITY IN CHEMISTRY. Theochem-Journal of Molecular Structure. 1992; 87: 145-171. eScholarID:160577
• Krug J, Popelier P, Bader R. THEORETICAL-STUDY OF NEUTRAL AND OF ACID AND BASE PROMOTED HYDROLYSIS OF FORMAMIDE. Journal of Physical Chemistry. 1992; 96(19): 7604-7616. eScholarID:160584 | DOI:10.1021/j100198a022
• McMullan R, Kvick A, Popelier P. STRUCTURES OF CUBIC AND ORTHORHOMBIC PHASES OF ACETYLENE BY SINGLE-CRYSTAL NEUTRON-DIFFRACTION. Acta Crystallographica Section B-Structural Science. 1992; 48: 726-731. eScholarID:160574 | DOI:10.1107/s0108768192004774
• Popelier P, Bader R. THE EXISTENCE OF AN INTRAMOLECULAR C-H-O HYDROGEN-BOND IN CREATINE AND CARBAMOYL SARCOSINE. Chemical Physics Letters. 1992; 189(6): 542-548. eScholarID:160578 | DOI:10.1016/0009-2614(92)85247-8

1991

• Popelier P, Lenstra A, Vanalsenoy C, Geise H. AN ABINITIO STUDY OF CRYSTAL-FIELD EFFECTS .3. SOLID-PHASE AND GAS-PHASE GEOMETRY OF FORMAMIDE, MODELING THE CHANGES IN A PEPTIDE GROUP DUE TO HYDROGEN-BONDS. Structural Chemistry. 1991; 2(1): 3-9. eScholarID:160547 | DOI:10.1007/bf00673483

1989

• Popelier P, Lenstra A, Vanalsenoy C, Geise H. AN ABINITIO STUDY OF CRYSTAL-FIELD EFFECTS - SOLID-STATE AND GAS-PHASE GEOMETRY OF ACETAMIDE. Journal of the American Chemical Society. 1989; 111(15): 5658-5660. eScholarID:160548 | DOI:10.1021/ja00197a023
• Popelier P, Lenstra A, Geise H. LITHIUM HYDROGEN MALEATE DIHYDRATE. Acta Crystallographica Section C-Crystal Structure Communications. 1989; 45: 1024-1028. eScholarID:160567 | DOI:10.1107/s0108270188014271

1988

• P.Popelier, A.Lenstra. Polarisation Induced Hydrogen Shifts in Lithium Hydrogen Maleate. Zeitschrift fuer Kristallographie. 1988; 185: 244-244. eScholarID:160631
• Popelier P, Lenstra A, Vanalsenoy C, Geise H. ABINITIO STUDIES OF CRYSTAL-FIELD EFFECTS IN ACETYLENE. Acta Chemica Scandinavica Series a-Physical and Inorganic Chemistry. 1988; 42(8-9): 539-543. eScholarID:160549 | DOI:10.3891/acta.chem.scand.42a-0539