Prof Paul Popelier - Publications

  1. Popelier, P.L.A. Models for Bonding in Chemistry by V. Magnasco. Book Review. Chemistry World. 2011 March; 8(3): 1. eScholarID:152029
  2. Popelier, P.L.A. Solving the Schrödinger equation. London, GB: Imperial Press:2011. eScholarID:152046
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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
  14. 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
  15. 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
  16. 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
  17. 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
  18. 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
  19. 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
  20. 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
  21. 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
  22. 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
  23. 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
  24. 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
  25. 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
  26. 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
  27. 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
  28. 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
  29. 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
  30. 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
  31. 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
  32. 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
  33. 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
  34. 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
  35. 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
  36. 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
  37. Popelier P. Preface. Faraday Discussions. 2007; 135: 1-3. eScholarID:70453
  38. 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
  39. Rafat M, Popelier P. Long range behaviour of high-rank topological multipole moments. J.Comp.Chem. 2007; 28: 832-838. eScholarID:70463
  40. 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
  41. 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
  42. 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
  43. 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
  44. 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
  45. 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
  46. Popelier P, Smith P. QSAR models based on Quantum Topological Molecular Similarity. Eur.J.Med.Chem. 2006; 41: 862-873. eScholarID:70456
  47. Rafat M, Popelier P. A convergent multipole expansion for 1,3 and 1,4 Coulomb interactions. J.Chem.Phys. 2006; 124: eScholarID:70460
  48. 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
  49. 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
  50. 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
  51. 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
  52. Popelier P. "Quantum Leaps" Book review. Chemistry & Industry. 2005; (14): eScholarID:70452
  53. Popelier P. Quantum Chemical Topology: on Bonds and Potentials. Intermolecular Forces and Clusters. 115. Springer, Germany.2005: eScholarID:70451
  54. Rafat M, Devereux M, Popelier P. Rendering of quantum topological atoms and bonds. J. Mol.Graphics & Modell. 2005; 24: 111-120. eScholarID:70458
  55. 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
  56. 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
  57. Smith P, Popelier P. Quantum Chemical Topology (QCT) descriptors as substitutes for appropriate Hammett constants. Org. & Biomol.Chem. 2005; 3: 3399-3407. eScholarID:70474
  58. 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
  59. 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
  60. 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
  61. 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
  62. 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
  63. 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
  64. 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
  65. 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
  66. 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
  67. 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
  68. 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
  69. 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
  70. 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
  71. 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
  72. 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
  73. 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
  74. 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
  75. 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
  76. 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
  77. 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
  78. 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
  79. 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
  80. 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
  81. 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
  82. 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: 6514-6517. eScholarID:160612 | DOI:10.1073/pnas.092512499
  83. 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
  84. 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
  85. 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
  86. 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
  87. 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
  88. 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
  89. 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
  90. 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
  91. 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
  92. 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
  93. 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
  94. 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
  95. 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
  96. 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
  97. 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
  98. Popelier P. Quantum molecular similarity. 1. BCP space. Journal of Physical Chemistry A. 1999; 103(15): 2883-2890. eScholarID:160565 | DOI:10.1021/jp984735q
  99. 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
  100. 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
  101. 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
  102. 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
  103. 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
  104. 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
  105. Popelier P. Integration of atoms in molecules: A critical examination. Molecular Physics. 1996; 87(5): 1169-1187. eScholarID:160582 | DOI:10.1080/00268979650027072
  106. 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
  107. 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
  108. 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
  109. 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
  110. 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
  111. 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
  112. 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
  113. 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
  114. 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
  115. 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
  116. 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
  117. 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
  118. 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
  119. 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
  120. 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
  121. PLA Popelier. The Heptadecagon : A curious Object.... Mathematical Education. 1993; 9: 5. eScholarID:160632
  122. Bader R, Popelier P. ATOMIC THEOREMS. International Journal of Quantum Chemistry. 1993; 45(2): 189-207. eScholarID:160553 | DOI:10.1002/qua.560450206
  123. 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
  124. Bader R, Popelier P, Chang C. SIMILARITY AND COMPLEMENTARITY IN CHEMISTRY. Theochem-Journal of Molecular Structure. 1992; 87: 145-171. eScholarID:160577
  125. 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
  126. 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
  127. 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
  128. 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
  129. 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
  130. 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
  131. P.Popelier, A.Lenstra. Polarisation Induced Hydrogen Shifts in Lithium Hydrogen Maleate. Zeitschrift fuer Kristallographie. 1988; 185: 224-224. eScholarID:160631
  132. 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
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