Publications

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Below is the list of journal articles published by the members of our research group:

2017

  • Fletcher, T., & Popelier, P. (2017). FFLUX: Transferability of Polarizable Machine-learned Electrostatics in Peptide Chains. Journal of Computational Chemistry. . Publication link: 82c2c5f1-61e1-4c62-ad35-8c178633e231
  • Maxwell, P., & Popelier, P. (2017). Accurate Prediction of the Energetics of Weakly Bound Complexes Using the Machine Learning Method Kriging. Structural Chemistry. . Publication link: c82f2e6e-8338-4f67-8f35-d2f7dd890f7f
  • Mcdonagh, J., Silva, A. F., Vincent, M., & Popelier, P. (2017). Quantifying Electron Correlation of the Chemical Bond. Journal of Physical Chemistry Letters, 8, 1937–1942. DOI: 10.1021/acs.jpclett.7b00535. Publication link: efa8241c-e4a6-48ac-92be-66e1eae59fb5

2016

  • Fletcher, T., & Popelier, P. (2016). Multipolar Electrostatic Energy Prediction for all 20 Natural Amino Acids Using Kriging Machine Learning. Journal of Chemical Theory and Computation, 12(6), 2742-2751. DOI: 10.1021/acs.jctc.6b00457. Publication link: daf587c1-2089-48e1-a0e2-6afdf59f976a
  • Mcdonagh, J., Vincent, M., & Popelier, P. (2016). Partitioning Dynamic Electron Correlation Energy: Viewing Møller-Plesset Correlation Energies Through Interacting Quantum Atom (IQA) Energy Partitioning. Chemical Physics Letters. DOI: 10.1016/j.cplett.2016.09.019. Publication link: cb49654a-5a9d-4a9f-b22a-fdb1f03f1c2c
  • Mutter, S., Zielinski, F., Johannessen, C., Popelier, P., & Blanch, E. W. (2016). Distinguishing Epimers Through Raman Optical Activity. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 120, 1908. DOI: 10.1021/acs.jpca.6b00358. Publication link: cf3d4d66-aa60-49c5-b3b7-42a26e3da545
  • Anstoeter, C., Caine, B., & Popelier, P. L. A. (2016). The AIBLHiCoS method: predicting aqueous pKa values from gas phase equilibrium bond lengths. Journal of Chemical Information and Modeling, 56(3), 471–483. . Publication link: d2da396b-92ad-4cb9-99ac-37a7ff8e06c9
  • Pasquale, N. D., Davie, S. J., & Popelier, P. L. A. (2016). Optimization Algorithms in Optimal Predictions of Atomistic Properties by Kriging. Journal of Chemical Theory and Computation, 12(4), 1499−1513. DOI: 10.1021/acs.jctc.5b00936. Publication link: b7b5732a-e643-4ba3-b791-be5a45c8edbc
  • Popelier, P. (2016). On Quantum Chemical Topology. In R. Chauvin, C. Lepetit, B. Silvi, & E. Alikhani (Eds.), Applications of Topological Methods in Molecular Chemistry. (pp. 23-52). (Challenges and advances in computational chemistry and physics; No. 22). Switzerland: Springer International. . Publication link: f53f1b2c-0e06-46d0-8961-d036bbf6a72f
  • Fletcher, T. L., & Popelier, P. L. A. (2016). Polarizable multipolar electrostatics for cholesterol. CHEMICAL PHYSICS LETTERS, 659, 10-15. DOI: 10.1016/j.cplett.2016.06.033. Publication link: 0c0dae82-22e9-4a9f-baef-33f5ea005f36
  • Davie, S., Di Pasquale, N., & Popelier, P. (2016). Kriging atomic properties with a variable number of inputs. The Journal of Chemical Physics. DOI: 10.1063/1.4962197. Publication link: 01db01fc-2a5c-4c80-b3f9-c0af55fcbde1
  • Wilson, A., & Popelier, P. (2016). Exponential Relationships Capturing Atomistic Short-Range Repulsion from the Interacting Quantum Atoms (IQA) Method. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. . Publication link: 36c1f88c-a42d-4f2f-a113-fb5851a486af
  • Di Pasquale, N., Bane, M., Davie, S., & Popelier, P. (2016). FEREBUS: Highly Parallelized Engine for Kriging Training. Journal of Computational Chemistry, 37(29). DOI: 10.1002/jcc.24486. Publication link: 345ca053-d57e-4977-9432-7308d81d587f
  • Maxwell, P., Popelier, P. L. A., & Pendas, A. M. (2016). Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT). Physical Chemistry Chemical Physics. . Publication link: 4b6d39e6-a873-4166-9de2-d7967698a822
  • Fletcher, T., & Popelier, P. (2016). Toward amino acid typing for proteins in FFLUX. Journal of Computational Chemistry, 38, 336. DOI: 10.1002/jcc.24686. Publication link: 9876751a-1838-4f03-a0d4-3448431fceb0
  • Graton, J., Questel, J-Y. L., Maxwell, P., & Popelier, P. (2016). Hydrogen-Bond Accepting Properties of New Heteroaromatic Ring Chemical Motifs: A Theoretical Study. Journal of Chemical Information and Modeling, 56(2), 322–334. DOI: 10.1021/acs.jcim.5b00574. Publication link: 9e823eaf-cf9e-4db5-ad9a-1e6cb633df87
  • Das, R. N., Sintra, T. E., Coutinho, J. A. P., Ventura, S. P. M., Roy, K., & Popelier, P. (2016). Development of predictive QSAR models for Vibrio fischeri toxicity of ionic liquids and their true external and experimental validation tests†. Toxicology Research, 5, 1388-1399. DOI: 10.1039/C6TX00180G. Publication link: 78280abe-d1f3-4f3c-956f-b2606204c0b2
  • Popelier, P. (2016). Molecular simulation by knowledgeable quantum atoms. Physica Scripta, 91(3). DOI: 10.1088/0031-8949/91/3/033007. Publication link: 73140f82-11f7-4e30-9a88-d48236fc90fc
  • Davie, S., Di Pasquale, N., & Popelier, P. (2016). Incorporation of Local Structure into Kriging Models for the Prediction of Atomistic Properties in the Water Decamer. Journal of Computational Chemistry, 37(27), 2409-2422. DOI: 10.1002/jcc.24465. Publication link: 6ec15445-6d68-4249-b053-d1753669c35e
  • Cardamone, S., Caine, B., Blanch, E., Lizio, M. G., & Popelier, P. (2016). The Computational Prediction of Raman and ROA Spectra of Charged Histidine Tautomers in Aqueous Solution. Physical Chemistry Chemical Physics. DOI: 10.1039/C6CP05744F. Publication link: 64b0861c-fcfe-466d-9a05-5e023b736766

2015

  • Popelier, P. L. A. (2015). QCTFF: on the construction of a novel protein force field. International Journal of Quantum Chemistry, 115(16), 1005-1011. DOI: 10.1002/qua.24900. Publication link: 9ce3550a-8ae6-4886-930b-280906092f64
  • Hughes, T. J., & Popelier, P. L. A. (2015). 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. Computational and Theoretical Chemistry, 1053, 298-304. . Publication link: dbd24c0e-4c56-43dc-b452-9cc894bc125c
  • Mutter, S. T., Zielinski, F., Cheeseman, J. R., Johannessen, C., Popelier, P. L. A., & Blanch, E. W. (2015). 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. Physical Chemistry Chemical Physics, 17(8), 6016-6027. DOI: 10.1039/c4cp05517a. Publication link: d0671fce-fff3-4fff-a7cc-0ad65c230c34
  • Popelier, P. (2015). Quantum Chemical Topology. In The Chemical Bond – 100 years old and getting stronger. (pp. 71-117). (Structure and Bonding). Springer Verlag. DOI: 10.1007/430_2015_197. Publication link: 2cbea19f-701a-461e-bc22-6cb29b24640f
  • Alkorta, I., & Popelier, P. (2015). Linear free energy relationships between a single gas-phase ab initio equilibrium bond length and experimental pKa values in aqueous solution. ChemPhysChem, 16, 465-469. DOI: 10.1002/cphc.201402711. Publication link: 2833785e-41ea-4ae8-bc3f-f6fdf367c8a8
  • Roy, K., Das, R. N., & Popelier, P. L. A. (2015). Predictive QSAR modelling of algal toxicity of ionic liquids and its interspecies correlation with Daphnia toxicity. Environmental Science and Pollution Research, 22(9), 6634-6641. DOI: 10.1007/s11356-014-3845-0. Publication link: 060f2a4a-1707-4d6b-af7e-a962474dea80
  • Maxwell, P., Davie, S., & Popelier, P. L. A. (2015). Transferable Atoms: The Topological Energy Partitioning (TEP) Perspective. Poster session presented at Theoretical Chemistry Group Graduate Student Meeting, The University of Manchester, .. Publication link: 02a4cf96-1773-43fa-874b-d34b158f8b0d
  • Mutter, S. T., Zielinski, F., Popelier, P. L. A., & Blanch, E. W. (2015). Calculation of Raman optical activity spectra for vibrational analysis. The Analyst. DOI: 10.1039/C4AN02357A. Publication link: 5f94f4a5-3381-462f-b317-147b68f22b77
  • Harding, A. P., Popelier, P. L. A., Harvey, J., Giddings, A., Foster, G., & Kranz, M. (2015). Evaluation of aromatic amines with different purities and different solvent vehicles in the Ames test. Regulatory Toxicology and Pharmacology, 71, 244-250. DOI: 10.1016/j.yrtph.2014.12.009. Publication link: 5eec7373-63ba-4e8f-b9f7-d2dad6dd539a
  • Das, R. N., Roy, K., & Popelier, P. L. A. (2015). Interspecies quantitative structure-toxicity-toxicity (QSTTR) relationship modeling of ionic liquids. Toxicity of ionic liquids to V. fischeri, D. magna and S. vacuolatus. Ecotoxicology and Environmental Safety, 122, 497-520. DOI: 10.1016/j.ecoenv.2015.09.014. Publication link: 6ddf8532-31b6-4579-9d6d-ef2fcfc6bede
  • Popelier, P., & Cardamone, S. (2015). Prediction of Conformationally Dependent Atomic Multipole Moments in Carbohydrates. Journal of Computational Chemistry, 36(32), 2361-2373. DOI: 10.1002/jcc.24215. Publication link: 99110a96-c7ba-430f-bdbe-743d5200d8a8
  • Bubalo, M. C., Radosevic, K., Srcek, V. G., Das, R. N., Popelier, P., & Roy, K. (2015). Cytotoxicity towards CCO cells of imidazolium ionic liquids with functionalized side chains: Preliminary QSTR modeling using regression and classification based approaches. Ecotoxicology and Environmental Safety, 112, 22-28. DOI: 10.1016/j.ecoenv.2014.10.029. Publication link: 92391cba-fa35-4b00-822a-4e17cbd7d315
  • Zielinski, F., Mutter, S., Johannessen, C., Blanch, E. W., & Popelier, P. L. A. (2015). The Raman Optical Activity of β-D-xylose: Where Experiment and Computation meet. Physical Chemistry Chemical Physics, 17(34), 21799-21809. DOI: 10.1039/C5CP02969D, 10.1039/c5cp02969d. Publication link: 8946ae2d-ff16-4224-8eb1-273b3b076fd4
  • Popelier, P., & Maxwell, P. (2015). Transferable Atoms: An Intra-Atomic Perspective through the study of Homogeneous Oligopeptides. Molecular Physics. DOI: 10.1080/00268976.2015.1116717. Publication link: 8aa6d9dd-8b22-4044-bae3-b71c34d33bb4
  • Fletcher, T., & Popelier, P. (2015). Transferable kriging machine learning models for the multipolar electrostatics of helical deca-alanine. Theoretical Chemistry Accounts. DOI: 10.1007/s00214-015-1739-y. Publication link: 8b9be197-edb4-4cd0-a235-577a7991b1a6
  • Das, R. N., Roy, K., & Popelier, P. L. A. (2015). Exploring simple, transparent, interpretable and predictive QSAR models for classification and quantitative prediction of rat toxicity of ionic liquids using OECD recommended guidelines. Chemosphere, 139, 163-173. DOI: 10.1016/j.chemosphere.2015.06.022. Publication link: 8d15a338-40ed-4e60-b0d5-56420b6e6360
  • Ayers, P. L., Boyd, R. J., Bultinck, P., Caffarel, M., Carbó-Dorca, R., Causá, M., … Tsirelson, V. (2015). Six questions on topology in theoretical chemistry. Computational and Theoretical Chemistry, 1053, 2-16. . Publication link: 8d23b525-1fba-4144-8e40-c9aded7eb17e
  • Hughes, T. J., Kandathil, S. M., & Popelier, P. L. A. (2015). Accurate prediction of polarised high order electrostatic interactions for hydrogen bonded complexes using the machine learning method kriging. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 136 Pt A, 32-41. DOI: 10.1016/j.saa.2013.10.059. Publication link: 77bd56bf-2bb3-42af-924e-e1352e47d96d
  • Hughes, T. J., Cardamone, S., & Popelier, P. L. A. (2015). Realistic sampling of amino acid geometries for a multipolar polarizable force field. Journal of Computational Chemistry, 36(24), 1844-1857. DOI: 10.1002/jcc.24006. Publication link: 85846117-1bab-4535-80aa-aaea9ad3cba9

2014

  • Yuan, Y., Mills, M. J. L., & Popelier, P. L. A. (2014). Multipolar Electrostatics for Proteins: Atom-Atom Electrostatic Energies in Crambin. Journal of Computational Chemistry, 35(5), 343-359. DOI: 10.1002/jcc.23469. Publication link: 95ecb925-cb09-4c02-b867-038d4c35ec24
  • Roy, K., & Popelier, P. L. A. (2014). Chemometric modeling of the chromatographic lipophilicity parameter logk0 of ionic liquid cations with ETA and QTMS descriptors. Journal of Molecular Liquids, 200, 223-228. DOI: 10.1016/j.molliq.2014.10.018. Publication link: 62248f7d-2ad0-4577-989d-5cc52960d2e6
  • Green, A., & Popelier, P. L. A. (2014). Theoretical Prediction of Hydrogen-Bond Basicity pKBHX Using Quantum Chemical Topology Descriptors. Journal of Chemical Information and Modeling, 54, 553-561. DOI: 10.1021/ci400657c. Publication link: 59a34db7-13d4-48a9-9d48-8856fe215094
  • Zielinski, F., & Popelier, P. L. A. (2014). Spherical tensor multipolar electrostatics and smooth particle mesh Ewald summation: a theoretical study. Journal of Molecular Modeling, 20(7). DOI: 10.1007/s00894-014-2256-y. Publication link: 58ffd3b3-ceb9-464c-92d6-837b93e99812
  • Yuan, Y., Mills, M. J. L., Popelier, P. L. A., & Jensen, F. (2014). Comprehensive Analysis of Energy Minima of the 20 Natural Amino Acids. Journal of Physical Chemistry A, 118(36), 7876-7891. DOI: 10.1021/jp503460m. Publication link: 05a3e4b6-5ad2-4ac9-8cf6-6faf47e70ea7
  • Cardamone, S., Hughes, T. J., & Popelier, P. L. A. (2014). Multipolar electrostatics. Physical Chemistry Chemical Physics, 16(22), 10367-10387. DOI: 10.1039/c3cp54829e. Publication link: 0684412d-6fd9-4e20-9731-dbb613a21245
  • Yuan, Y., Mills, M. J. L., & Popelier, P. L. A. (2014). Multipolar electrostatics based on the Kriging machine learning method: an application to serine. Journal of Molecular Modeling, 20(4). DOI: 10.1007/s00894-014-2172-1. Publication link: 0899068a-300d-4810-9258-18709fdf0df3
  • Maxwell, P., Popelier, P. L. A., & Alkorta, I. (2014). A Novel Interpretation Of The Rotation Barrier In Biphenyl: Are Textbooks Misleading?. Poster session presented at odeling cellular life: From single molecules to cellular function, CECAM-HQ-EPFL, Lausanne, Switzerland, .. Publication link: 32e80e7c-f20b-4426-b836-af5d30162b79
  • Liem, S. Y., & Popelier, P. L. A. (2014). The hydration of serine: multipole moments versus point charges. Physical Chemistry Chemical Physics, 16(9), 4122-4134. DOI: 10.1039/c3cp54723j. Publication link: f7357a05-f522-41a5-bbd6-8fa52dfce154
  • Roy, K., Das, R. N., & Popelier, P. L. A. (2014). Quantitative structure-activity relationship for toxicity of ionic liquids to Daphnia magna: Aromaticity vs. lipophilicity. Chemosphere, 112, 120-127. DOI: 10.1016/j.chemosphere.2014.04.002. Publication link: c83ae9ef-195c-4558-b212-076e3b2dc4de
  • Mills, M. J. L., & Popelier, P. L. A. (2014). Electrostatic Forces: Formulas for the First Derivatives of a Polarizable, Anisotropic Electrostatic Potential Energy Function Based on Machine Learning. Journal of Chemical Theory and Computation, 10(9), 3840-3856. DOI: 10.1021/ct500565g. Publication link: c9d4dfd9-ced0-4b21-9a0e-c627984ae04b
  • Fletcher, T. L., Kandathil, S. M., & Popelier, P. L. A. (2014). The prediction of atomic kinetic energies from coordinates of surrounding atoms using kriging machine learning. Theoretical Chemistry Accounts, 133(7), 1499-1459. DOI: 10.1007/s00214-014-1499-0. Publication link: e652fb4e-a738-47e4-8752-ad97874399ce
  • Popelier, P. L. A., Griffiths, M. Z., Proft, F. D. (Ed.), & Geerlings, P. (Ed.) (2014). Characterising Heterocyclic Rings Through Quantum Chemical Topology. In Topics in Heterocyclic Chemistry 38,: Structure, Bonding and Reactivity of Heterocyclic Compounds. (Vol. 3, pp. 1-31). Germany: Springer Verlag. . Publication link: e67aa0db-3f09-4396-99b8-5c13e74de68b
  • Popelier, P. L. A., Frenking, G. (Ed.), & Shaik, S. (Ed.) (2014). The QTAIM Perspective of Chemical Bonding. In The Nature of the Chemical Bond Revisited. (Vol. 8, pp. 271-308). Germany: Wiley-VCH. . Publication link: b8a92eb4-8c5d-437f-83a2-6879e4d16771
  • Fletcher, T. L., Davie, S. J., & Popelier, P. L. A. (2014). Prediction of intramolecular polarization of aromatic amino acids using kriging machine learning. Journal of Chemical Theory and Computation, 10(9), 3708-3719. DOI: 10.1021/ct500416k. Publication link: ac829321-f591-424e-a22a-93c37bf5a4bc

2013

  • Griffiths, M. Z., Alkorta, I., & Popelier, P. L. A. (2013). Predicting pKa values in aqueous solution for the guanidine functional group from gas phase ab initio bond lengths. Molecular Informatics, 32(4), 363-376. DOI: 10.1002/minf.201300008. Publication link: be125e91-14fb-4b73-930b-7477c86a458e
  • Alkorta, I., Griffiths, M. Z., & Popelier, P. L. A. (2013). Relationship between gas phase bond lengths in bicyclo[2,2,2]octane and cubane carboxylic acids and experimental pKa values in aqueous solution. J.Phys.Org.Chem., 26, 791-796. . Publication link: c8e57d6f-d0b8-4944-8081-942c23c32a06
  • Mills, M. J. L., Hawe, G. I., Handley, C. M., & Popelier, P. L. A. (2013). Unified approach to multipolar polarisation and charge transfer for ions: microhydrated Na+. Physical Chemistry Chemical Physics, 15, 18249-18261. . Publication link: fd2137ae-513d-4e79-bfd2-3d851c8c971d
  • García-Revilla, M., Francisco, E., Popelier, P. L. A., & Pendás, A. M. (2013). Domain-averaged exchange-correlation energies as a physical underpinning for chemical graphs. ChemPhysChem, 14(6), 1211-1218. DOI: 10.1002/cphc.201300092. Publication link: 0dae5d4b-5d89-4f47-aac3-d39ad38fb7ee
  • Popelier, P. L. A., Blanch, E., Cheeseman, J., & Johannessen, C. (2013). Methodology Matters. International Innovation, 85-87. . Publication link: 61c29b56-7796-4391-8352-90de10f474e1
  • Kandathil, S. M., Fletcher, T. L., Yuan, Y., Knowles, J., & Popelier, P. L. A. (2013). Accuracy and tractability of a kriging model of intramolecular polarizable multipolar electrostatics and its application to histidine. Journal of Computational Chemistry, 34(21), 1850-1861. DOI: 10.1002/jcc.23333. Publication link: 71ad7433-dff5-4cd8-8db0-9cdfd1765484
  • Griffiths, M. Z., & Popelier, P. L. A. (2013). Characterization of heterocyclic rings through quantum chemical topology. Journal of Chemical Information and Modeling, 53(7), 1714-1725. DOI: 10.1021/ci400235u. Publication link: 99ab1b39-fd8c-4ec5-a3e0-d82de9a0b2dc

2012

  • Azofra, L. M., Alkorta, I., Elguero, J., & Popelier, P. L. A. (2012). Conformational study of the open-chain and furanose structures of d-erythrose and d-threose. Carbohydrate Research, 358, 96-105. DOI: 10.1016/j.carres.2012.06.011. Publication link: 3a001766-7be2-4263-92ed-7d91f97a5e5c
  • Popelier, P. L. A., Banting, L. (Ed.), & Clark, T. (Ed.) (2012). Quantum Chemical Topology in Drug Design. In RSC Drug Discovery Series No. 20: Drug Design Strategies.: Computational Techniques and Applications. (Vol. 6, pp. 120-163). Great Britain: Royal Society of Chemistry. . Publication link: 37e7aac4-6c10-4c4c-a882-7ee283cf838c
  • Popelier, P. (2012). New insights in atom-atom interactions for future drug design. Current Topics in Medicinal Chemistry, 12(17), 1924-1934. DOI: 10.2174/156802612804547416. Publication link: 23bacabe-2d17-4353-bba8-64a39de846af
  • Mills, M. J. L., & Popelier, P. L. A. (2012). Polarisable multipolar electrostatics from the machine learning method Kriging: An application to alanine. Theoretical Chemistry Accounts, 131(3), 1-16. DOI: 10.1007/s00214-012-1137-7. Publication link: 13506bbb-d3a4-4014-b455-0dc4693ea239
  • Popelier, P. L. A., Meanwell, N. A., Gastreich, M., Rarey, M., Devereux, M., Schneider, G., … Brown, N. (Ed.) (2012). Perspectives from Medicinal Chemistry. In Bioisosteres in Medicinal Chemistry: Methods and Principles in Medicinal Chemistry. (Vol. 54, pp. 203-216). Wiley-VCH. . Publication link: c1b25a20-0d53-4600-8ca1-64709553d9a3
  • Popelier, P. L. A. (2012). Quantum Chemical Topology: Knowledgeable Atoms in Peptides. AIP Conference Proceedings, 1456, 261-268. . Publication link: c8ef83ee-ed6c-4f51-a352-5f367a279b11
  • Popelier, P. L. A., Gatti, C. (Ed.), & Macchi, P. (Ed.) (2012). A generic force field based on Quantum Chemical Topology. In Modern Charge Density Analysis. (pp. 505-526). Germany: Springer Verlag. . Publication link: e4243b76-14c1-443d-ba1f-1f2042353ccc

2011

  • Mills, M. J. L., & Popelier, P. L. A. (2011). Intramolecular polarisable multipolar electrostatics from the machine learning method Kriging. Computational and Theoretical Chemistry, 975(1-3), 42-51. DOI: 10.1016/j.comptc.2011.04.004. Publication link: 6184d587-a8ec-4079-914e-d47746014e13
  • García-Revilla, M., Popelier, P. L. A., Francisco, E., & Martín Pendás, Á. (2011). Nature of chemical interactions from the profiles of electron delocalization indices. Journal of Chemical Theory and Computation, 7(6), 1704-1711. DOI: 10.1021/ct2001842. Publication link: 4ee17136-9717-46a7-b5f8-c003a7dfcec3
  • Mejía, S. M., Mills, M. J. L., Shaik, M. S., Mondragon, F., & Popelier, P. L. A. (2011). The dynamic behavior of a liquid ethanol-water mixture: A perspective from quantum chemical topology. Physical Chemistry Chemical Physics, 13(17), 7821-7833. DOI: 10.1039/c0cp02869j. Publication link: 599a7ae1-d617-4c2b-9673-164e77937db5
  • Liem, S. Y., Shaik, M. S., & Popelier, P. L. A. (2011). Aqueous imidazole solutions: A structural perspective from simulations with high-rank electrostatic multipole moments. Journal of Physical Chemistry B, 115(39), 11389-11398. DOI: 10.1021/jp2053234. Publication link: 1e80a77c-db27-4a1c-8862-2ffbdab8d247
  • Popelier, P. L. A. (2011). Models for Bonding in Chemistry by V. Magnasco. Book Review. Chemistry World, 8(3), 56-56. . Publication link: 12c72145-0b51-4238-aafd-276a322e8f0c
  • Harding, A. P., & Popelier, P. L. A. (2011). PKa prediction from an ab initio bond length: Part 3 – Benzoic acids and anilines. Physical Chemistry Chemical Physics, 13(23), 11283-11293. DOI: 10.1039/c1cp20380k. Publication link: 3538cf03-fbf4-45e7-8ecd-e42cb87d7ab0
  • Harding, A. P., & Popelier, P. L. A. (2011). PKa Prediction from an ab initio bond length: Part 2 – Phenols. Physical Chemistry Chemical Physics, 13(23), 11264-11282. DOI: 10.1039/c1cp20379g. Publication link: 31aa38b0-7b8e-41ad-bb8e-0e2e486f7a7b
  • Alkorta, I., Elguero, J., & Popelier, P. L. A. (2011). Thermodynamic and kinetic effects of Lewis acid complexation on a Schiff base present in two tautomeric forms. Journal of Physical Organic Chemistry, 24(9), 744-750. DOI: 10.1002/poc.1813. Publication link: fda761b9-bfd5-44cf-bcc0-8d8983451dbb
  • Popelier, P. L. A. (2011). Fully analytical integration over the 3D volume bounded by the β sphere in topological atoms. Journal of Physical Chemistry A, 115(45), 13169-13179. DOI: 10.1021/jp206223g. Publication link: abb5014f-3e43-4fa0-b98b-534ca756a6ce
  • Cheeseman, J. R., Shaik, M. S., Popelier, P. L. A., & Blanch, E. W. (2011). Calculation of Raman optical activity spectra of methyl-β-d-glucose incorporating a full molecular dynamics simulation of hydration effects. Journal of the American Chemical Society, 133(13), 4991-4997. DOI: 10.1021/ja110825z. Publication link: a04b39e8-e8b8-4b97-9695-a3175678f348
  • Popelier, P. L. A. (2011). Solving the Schrödinger equation: Has everything been tried? London, GB: Imperial Press.. Publication link: af4e0798-5587-4410-a48a-adb7668842f3

2010

  • Hawe, G. I., Alkorta, I., & Popelier, P. L. A. (2010). Prediction of the basicities of pyridines in the gas phase and in aqueous solution. Journal of Chemical Information and Modeling, 50(1), 87-96. DOI: 10.1021/ci900396k. Publication link: e15df05f-c5a7-4693-8ca7-a2e94f92f1c1
  • Popelier, P. L. A. (2010). Developing Quantum Topological Molecular Similarity (QTMS). In Quantum Biochemistry|Quantum Biochemistry. (pp. 667-691). Weinheim, Germany: Wiley-VCH. DOI: 10.1002/9783527629213.ch24. Publication link: d8f18edb-dca8-43ba-87ef-a921e1372340
  • Devereux, M., & Popelier, P. L. A. (2010). In silico techniques for the identification of bioisosteric replacements for drug design. Current Topics in Medicinal Chemistry, 10(6), 657-668. DOI: 10.2174/156802610791111470. Publication link: d5b99d6e-dd2f-4ebd-a2e8-561719c30a34
  • Handley, C. M., & Popelier, P. L. A. (2010). Potential energy surfaces fitted by Artificial Neural Networks. Journal of Physical Chemistry A, 114(10), 3371-3383. DOI: 10.1021/jp9105585. Publication link: a7ae87db-4c39-4075-8b40-c3401874a291
  • Shaik, M. S., Liem, S. Y., Yuan, Y., & Popelier, P. L. A. (2010). Simulation of liquid imidazole using a high-rank quantum topological electrostatic potential. Physical Chemistry Chemical Physics, 12(45), 15040-15055. DOI: 10.1039/c0cp00417k. Publication link: b78c15ba-a6ce-4d92-8b13-df61818a693d
  • Hawe, G. I., & Popelier, P. L. A. (2010). A water potential based on multipole moments trained by machine learning – Reducing maximum energy errors. Canadian Journal of Chemistry, 88(11), 1104-1111. DOI: 10.1139/V10-075. Publication link: 56618191-9092-4e7e-b214-2c71ad1061ed
  • Shaik, M. S., Liem, S. Y., & Popelier, P. L. A. (2010). Properties of liquid water from a systematic refinement of a high-rank multipolar electrostatic potential. Journal of Chemical Physics, 132(17), [174504]. DOI: 10.1063/1.3409563. Publication link: 6b000582-5fa4-405f-862e-6d75e2fdf04d
  • Solano, C. J. F., Pendás, A. M., Francisco, E., Blanco, M. A., & Popelier, P. L. A. (2010). Convergence of the multipole expansion for 1,2 Coulomb interactions: The modified multipole shifting algorithm. Journal of Chemical Physics, 132(19), [194110]. DOI: 10.1063/1.3430523. Publication link: 9df7ebe7-4dc2-423d-b49d-e85dd3aa953b
  • Kar, S., Harding, A. P., Roy, K., & Popelier, P. L. A. (2010). QSAR with quantum topological molecular similarity indices: Toxicity of aromatic aldehydes to Tetrahymena pyriformis. SAR and QSAR in Environmental Research, 21(1-2), 149-168. DOI: 10.1080/10629360903568697. Publication link: 0135c83a-da33-44f9-953c-edce9e03e02c

2009

  • Popelier, P. L. A., & Brémond, É. A. G. (2009). Geometrically faithful homeomorphisms between the electron density and the bare nuclear potential. International Journal of Quantum Chemistry, 109(11), 2542-2553. DOI: 10.1002/qua.22215. Publication link: ba9b518e-97db-4912-966e-a806ceddd18d
  • Handley, C. M., & Popelier, P. L. A. (2009). Dynamically polarizable water potential based on multipole moments trained by machine learning. Journal of Chemical Theory and Computation, 5(6), 1474-1489. DOI: 10.1021/ct800468h. Publication link: a81ffb38-124f-46b3-bb9e-211713dd9ca5
  • Popelier, P. L. A., Bultinck, P., & Chattaraj, P. K. (Ed.) (2009). Atomis in Molecules and Population Analysis. In Chemical Reactivity Theory. A Density Functional View. (pp. 215-227). Taylor & Francis . . Publication link: 5ff12358-b2bf-4f7a-8824-df018487983c
  • Devereux, M., Popelier, P. L. A., & McLay, I. M. (2009). Quantum isostere database: A web-based tool using quantum chemical topology to predict bioisosteric replacements for drug design. Journal of Chemical Information and Modeling, 49(6), 1497-1513. DOI: 10.1021/ci900085d. Publication link: 5a4fae12-c08c-4577-80b9-b2cf9cc5612c
  • Xue, C., & Popelier, P. L. A. (2009). Prediction of interaction energies of substituted hydrogen-bonded watson-crick cytosine:Guanine8X base pairs. Journal of Physical Chemistry B, 113(10), 3245-3250. DOI: 10.1021/jp8071926. Publication link: 92c27daa-a284-425a-aceb-b8db9ddd2ab0
  • Handley, C. M., Hawe, G. I., Kell, D. B., & Popelier, P. L. A. (2009). Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning. Physical Chemistry Chemical Physics, 11(30), 6365-6376. DOI: 10.1039/b905748j. Publication link: 1ca28fba-d474-4a49-af03-a1452d04f7e9
  • Devereux, M., Popelier, P. L. A., & McLay, I. M. (2009). Toward an ab initio fragment database for bioisosterism: Dependence of QCT properties on level of theory, conformation, and chemical environment. Journal of Computational Chemistry, 30(8), 1300-1318. DOI: 10.1002/jcc.21146. Publication link: 324726a5-d1e4-437a-bf55-57c4b3e39fc8
  • Popelier, P., Roy, K., & PopeIier, P. L. A. (2009). Predictive QSPR modeling of the acidic dissociation constant (pk a) of phenols in different solvents. Journal of Physical Organic Chemistry, 22(3), 186-196. DOI: 10.1002/poc.1447. Publication link: 4d6a77a3-347c-457c-b731-bbf20133218a
  • Devereux, M., Popelier, P. L. A., & McLay, I. M. (2009). A refined model for prediction of hydrogen bond acidity and basicity parameters from quantum chemical molecular descriptors. Physical Chemistry Chemical Physics, 11(10), 1595-1603. DOI: 10.1039/b816321a. Publication link: 4e563481-f660-4f1a-ab97-d5bd5cf9b252
  • Popelier, P. L. A., Harding, A. P., & Wedge, D. C. (2009). pKa prediction from “quantum chemical topology” descriptors. Journal of Chemical Information and Modeling, 49(8), 1914-1924. DOI: 10.1021/ci900172h. Publication link: 40df6123-cabd-4f5f-8e19-01299d498557

2008

2007

  • Rafat, M., & Popelier, P. L. A. (2007). Visualisation and integration of quantum topological atoms by spatial discretisation into finite elements.J.Comp.Chem., 28, 2602-2617. . Publication link: bca2a985-a989-4e73-be84-b455e69f17cc
  • Singh, N. K., O’Malley, P. J., & Popelier, P. L. A. (2007). 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), 811, 249-254. . Publication link: 9f6300e4-6c5f-4b01-8785-4f00cbb74e33
  • Rafat, M., & Popelier, P. L. A. (2007). Long range behaviour of high-rank topological multipole moments. J.Comp.Chem., 28, 832-838. . Publication link: f1f38cc6-a5ff-45ec-bafd-4f97381b20ed
  • Devereux, M., & Popelier, P. L. A. (2007). The effects of hydrogen-bonding environment on the polarization and electronic properties of water molecules. Journal of Physical Chemistry A, 111(8), 1536-1544. DOI: 10.1021/jp067922u. Publication link: f80e899d-56de-41f6-ad0b-0759fe7c6729
  • Popelier, P. L. A. (2007). Preface. Faraday Discussions, 135, 1-3. . Publication link: 83b6779f-75bb-4beb-9358-813afdc3691e
  • Houlding, S., Liem, S. Y., & Popelier, P. L. A. (2007). A polarizable high-rank quantum topological electrostatic potential developed using neural networks: Molecular dynamics simulations on the hydrogen fluoride dimer. International Journal of Quantum Chemistry, 107(14), 2817-2827. DOI: 10.1002/qua.21507. Publication link: 55d8f255-664c-4f04-8214-e218dca05184
  • Rafat, M., & Popelier, P. L. A. (2007). Topological Atom-Atom Partitioning of Molecular Exchange Energy and its Multipolar Convergence. In The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design|The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Des.. (pp. 121-140). Weinheim, Germany: Wiley – VCH Verlag GmbH & CO. KGaA. DOI: 10.1002/9783527610709.ch5. Publication link: 6c46c45d-a3ae-4401-893e-7f0819869fea
  • Houlding, S., Liem, S. Y., & Popelier, P. L. A. (2007). A polarisable high-rank quantum topological electrostatic potential developed using neural networks: Molecular dynamics simulations on the hydrogen fluoride dimer.Int.J.Quant.Chem., 107, 2817-2827. . Publication link: 41faea81-e53e-45ac-aa3b-36761ddaf586
  • Chaudry, U. A., Singh, N. K., Popelier, P. L. A., & Toro-Labbe, A. (Ed.) (2007). A Quantitative Structure-Activity Relationship of 1,4-Dihydropyridine Calcium Channel Blockers with Electronic Descriptors produced by Quantum Chemical Topology. In Theoretical Aspects of Chemical Reactivity.. (Vol. Chapter 15, pp. 301-317). Netherlands.: Elsevier. . Publication link: 3f33a97c-6a8e-4d6d-9ac9-3b5f68e2191d
  • Rafat, M., & Popelier, P. L. A. (2007). Atom-atom partitioning of total (super)molecular energy: The hidden terms of classical force fields. Journal of Computational Chemistry, 28(1), 292-301. DOI: 10.1002/jcc.20530. Publication link: 24007c75-a744-4b71-8ef9-09fb7550644d

2006

  • Rafat, M., Shaik, M., & Popelier, P. L. A. (2006). Transferability of quantum topological atoms in terms of electrostatic interaction energy. Journal of Physical Chemistry A, 110(50), 13578-13583. DOI: 10.1021/jp0652190. Publication link: 17a5eab6-4f6f-4c97-8f58-4aaab48afefa
  • Singh, N., Loader, R. J., O’Malley, P. J., & Popelier, P. L. A. (2006). Computation of relative bond dissociation enthalpies (ΔBDE) of phenolic antioxidants from Quantum Topological Molecular Similarity (QTMS). Journal of Physical Chemistry A, 110(20), 6498-6503. DOI: 10.1021/jp0553885. Publication link: 8c1a7062-a5a6-4ebe-943b-0762c0b61a24
  • Loader, R. J., Singh, N., O’Malley, P. J., & Popelier, P. L. A. (2006). The cytotoxicity of ortho alkyl substituted 4-X-phenols: A QSAR based on theoretical bond lengths and electron densities. Bioorganic and Medicinal Chemistry Letters, 16(5), 1249-1254. DOI: 10.1016/j.bmcl.2005.11.079. Publication link: 8fc0d237-10d6-44ae-936b-d1c2cceeef13
  • Bultinck, P., Rafat, M., Ponec, R., Van Gheluwe, B., Carbó-Dorca, R., & Popelier, P. (2006). Electron delocalization and aromaticity in linear polyacenes: Atoms in molecules multicenter delocalization index. Journal of Physical Chemistry A, 110(24), 7642-7648. DOI: 10.1021/jp0609176. Publication link: 61bf422b-c767-4b0f-b3e4-61afc794b0ef
  • Singh, N. K., Popelier, P. L. A., & O’Malley, P. J. (2006). Substituent effects on the stability of para substituted benzyl radicals. Chemical Physics Letters, 426(1-3), 219-221. DOI: 10.1016/j.cplett.2006.06.008. Publication link: d9374acd-88e7-4fc9-847d-351a660a58d1
  • Rafat, M., & Popelier, P. L. A. (2006). A convergent multipole expansion for 1,3 and 1,4 Coulomb interactions. Journal of Chemical Physics, 124(14), [144102]. DOI: 10.1063/1.2186993. Publication link: a6bd8cc3-f7dd-4585-96b8-64010ca60a85
  • Popelier, P. L. A., & Smith, P. J. (2006). QSAR models based on quantum topological molecular similarity. European Journal of Medicinal Chemistry, 41(7), 862-873. DOI: 10.1016/j.ejmech.2006.03.004. Publication link: c3d0e0df-1c4e-4b32-be4f-67b3a053343b

2005

  • Rafat, M., Devereux, M., & Popelier, P. L. A. (2005). Rendering of quantum topological atoms and bonds. Journal of Molecular Graphics and Modelling, 24(2), 111-120. DOI: 10.1016/j.jmgm.2005.05.004. Publication link: a781082f-0a0e-4173-ab4e-39fdb8329831
  • Smith, P. J., & Popelier, P. L. A. (2005). Quantum chemical topology (QCT) descriptors as substitutes for appropriate Hammett constants. Organic and Biomolecular Chemistry, 3(18), 3399-3407. DOI: 10.1039/b507024d. Publication link: ee9dafec-cc0b-4f74-834f-15f4839abdb2
  • Popelier, P., Rafat, M., Devereux, M., Liem, S. Y., & Leslie, M. (2005). Towards a Force Field via Quantum Chemical Topology. Lecture Series on Computer and Computational Sciences, 4, 1251-1255. . Publication link: fedd88f4-4a53-4971-b6b1-98a11d46b301
  • Singh, N., O’Malley, P. J., & Popelier, P. L. A. (2005). Mechanistic aspects of hydrogen abstraction for phenolic antioxidants. Electronic structure and topological electron density analysis. Physical Chemistry Chemical Physics, 7(4), 614-619. DOI: 10.1039/b415075a. Publication link: 4f5be1c9-8550-4de3-a563-bd71dac95610
  • Popelier, P. L. A. (2005). Quantum chemical topology: On bonds and potentials. In Structure and Bonding|Struct. Bond.. (Vol. 115, pp. 1-56). Springer Verlag. . Publication link: 6828875a-0a21-40ae-b9a6-413dc6e14362
  • Rafat, M., & Popelier, P. L. A. (2005). The electrostatic potential generated by topological atoms. II. Inverse multipole moments. Journal of Chemical Physics, 123(20), [204103]. DOI: 10.1063/1.2126591. Publication link: 831f2999-ea5d-41f2-9994-358fa4ab0510
  • Popelier, P. L. A. (2005). “Quantum Leaps” Book review. Chemistry & Industry, (14). . Publication link: 7cb4bf04-c55f-47d6-9ee4-90c1ba423f92

2004

  • Smith, P. J., & Popelier, P. L. A. (2004). 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, 18(2), 135-143. DOI: 10.1023/B:jcam.0000030036.67468.7c. Publication link: e6330afd-103f-443e-b25c-93794010f1ee
  • Popelier, P. L. A., Devereux, M., & Rafat, M. (2004). The quantum topological electrostatic potential as a probe for functional group transferability. Acta Crystallographica Section A: Foundations of Crystallography, 60(5), 427-433. DOI: 10.1107/S0108767304016228. Publication link: c887f14f-3ff2-4bab-99c2-39788123e20b
  • Tsiaousis, D., Munn, R. W., Smith, P. J., & Popelier, P. L. A. (2004). Polarizability of acetanilide and RDX in the crystal: Effect of molecular geometry. Chemical Physics, 305(1-3), 317-323. DOI: 10.1016/j.chemphys.2004.07.013. Publication link: afeeb146-0649-47ab-8f20-8b9950727f6a
  • Chaudry, U. A., & Popelier, P. L. A. (2004). Estimation of pKa Using Quantum Topological Molecular Similarity Descriptors: Application to Carboxylic Acids, Anilines and Phenols. Journal of Organic Chemistry, 69(2), 233-241. DOI: 10.1021/jo0347415. Publication link: f68eff93-4783-4aa4-9359-cacad89aacac
  • In Het Panhuis, M., Munn, R. W., & Popelier, P. L. A. (2004). Distributed polarizability analysis for para-nitroaniline and meta-nitroaniline: Functional group and charge-transfer contributions. Journal of Chemical Physics, 120(24), 11479-11486. DOI: 10.1063/1.1752879. Publication link: 75c5dabc-f3b0-4397-b632-97aa8d7068ff
  • Bultinck, P., Vanholme, R., Popelier, P. L. A., De Proft, F., & Geerlings, P. (2004). High-speed calculation of AIM charges through the electronegativity equalization method. Journal of Physical Chemistry A, 108(46), 10359-10366. DOI: 10.1021/jp0469281. Publication link: 896d6616-ede6-4b62-a8d3-41c098a192e2
  • Liem, S. Y., Popelier, P. L. A., & Leslie, M. (2004). Simulation of liquid water using a high-rank quantum topological electrostatic potential. International Journal of Quantum Chemistry, 99(5), 685-694. DOI: 10.1002/qua.20025. Publication link: 19ff081b-aceb-41b7-8351-e89a7f5ec0a1
  • Popelier, P. L. A., Smith, P. J., & Chaudry, U. A. (2004). Quantitative structure-activity relationships of mutagenic activity from quantum topological descriptors: Triazenes and halogenated hydroxyfuranones (mutagen-X) derivatives. Journal of Computer-Aided Molecular Design, 18(11), 709-718. DOI: 10.1007/s10822-004-6815-7. Publication link: 0facab53-b4e5-428e-af4a-1ff8f921b974

2003

  • Malcolm, N. O. J., & Popelier, P. L. A. (2003). An improved algorithm to locate critical points in a 3D scalar field as implemented in the program MORPHY. Journal of Computational Chemistry, 24(4), 437-442. DOI: 10.1002/jcc.10203. Publication link: 3e3c6b0d-6db4-43e2-b1b6-b161872937f5
  • Malcolm, N. O. J., & Popelier, P. L. A. (2003). The full topology of the Laplacian of the electron density: Scrutinising a physical basis for the VSEPR model. Faraday Discussions, 124, 353-363. DOI: 10.1039/b211650m. Publication link: 67730cf8-da89-4077-9308-ec642b8675fc
  • Liem, S. Y., & Popelier, P. L. A. (2003). High-rank quantum topological electrostatic potential: Molecular dynamics simulation of liquid hydrogen fluoride. Journal of Chemical Physics, 119(8), 4560-4566. DOI: 10.1063/1.1593012. Publication link: 63e6e8d1-9f01-44d8-91e5-0bf713912d48
  • Popelier, P. L. A., & Aicken, F. M. (2003). Atomic properties of amino acids: Computed atom types as a guide for future force-field design. ChemPhysChem, 4(8), 824-829. DOI: 10.1002/cphc.200300737. Publication link: 68799430-d4d0-4f55-95dc-6ed1aa8007f2
  • Popelier, P. L. A., & Aicken, F. M. (2003). 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, 125(5), 1284-1292. DOI: 10.1021/ja0284198. Publication link: ff1fe7ea-7e45-4c2e-8eb7-4b5d5367b4a0
  • Malcolm, N. O. J., & Popelier, P. L. A. (2003). An algorithms to delineate and integrate topological basins in a three-dimensional quantum mechanical density function. Journal of Computational Chemistry, 24(10), 1276-1282. DOI: 10.1002/jcc.10250. Publication link: a89144b8-a3db-44d1-8295-ac6b90e6c698
  • Popelier, P. L. A., & Aicken, F. M. (2003). 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, 9(5), 1207-1216. DOI: 10.1002/chem.200390138. Publication link: bd21d5cb-445b-4d6b-b34e-91734ece30ee
  • Popelier, P. L. A., Burke, J., & Malcolm, N. O. J. (2003). Functional groups expressed as graphs extracted from the Laplacian of the electron density. International Journal of Quantum Chemistry, 92(3), 326-336. DOI: 10.1002/qua.10483. Publication link: d6e5e95a-9cc0-4b1b-93d3-ec175f6b8348
  • Popelier, P. L. A., & Rafat, M. (2003). The electrostatic potential generated by topological atoms: A continuous multipole method leading to larger convergence regions. Chemical Physics Letters, 376(1-2), 148-153. DOI: 10.1016/S0009-2614(03)00957-6. Publication link: d732d612-2b03-4edc-9d46-7b94d27d037d
  • Chaudry, U. A., & Popelier, P. L. A. (2003). Ester hydrolysis rate constant prediction from quantum topological molecular similarity descriptors. Journal of Physical Chemistry A, 107(22), 4578-4582. DOI: 10.1021/jp034272a. Publication link: decab669-0761-4183-a16c-97f8ecc3f95f

2002

  • Popelier, P. L. A., & Joubert, L. (2002). The elusive atomic rationale for DNA base pair stability. Journal of the American Chemical Society, 124(29), 8725-8729. DOI: 10.1021/ja0125164. Publication link: 88759d49-3c69-4bfe-97d7-5cf01798abfd
  • Popelier, P. L. A., Chaudry, U. A., & Smith, P. J. (2002). 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, (7), 1231-1237. DOI: 10.1039/b203412c. Publication link: 8154b100-3cd0-490d-aadb-200aa8f53675
  • In Het Panhuis, M., Munn, R. W., Popelier, P. L. A., Coleman, J. N., Foley, B., & Blau, W. J. (2002). Distributed response analysis of conductive behavior in single molecules. Proceedings of the National Academy of Sciences of the United States of America, 99(2), 6514-6517. DOI: 10.1073/pnas.092512499. Publication link: 6a11354e-1e10-4db9-97e6-3cd4ab489539
  • Joubert, L., & Popelier, P. L. A. (2002). Improved convergence of the ‘atoms in molecules’ multipole expansion of electrostatic interaction. Molecular Physics, 100(21), 3357-3365. DOI: 10.1080/00268970210152773. Publication link: 5b3dd9e8-e419-4891-871c-e6691aa19b57
  • Malcolm, N. O. J., Gillespie, R. J., & Popelier, P. L. A. (2002). A topological study of homonuclear multiple bonds between the elements of group 14. Journal of the Chemical Society, Dalton Transactions, (17), 3333-3341. DOI: 10.1039/b110610b. Publication link: 13ed284d-9a64-4e30-abc6-8c5d983b69dd
  • O’Brien, S. E., & Popelier, P. L. A. (2002). 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, (3), 478-483. DOI: 10.1039/b110080g. Publication link: 3760de85-4785-4ed1-8b14-aba161689dfe
  • In Het Panhuis, M., Coleman, J. N., Popelier, P. A., Foley, B., Munn, R. W., & Blau, W. J. (2002). Design and quantification of a nanoscale field effect transistor: Distributed response analysis for investigating conductive behaviour. In Materials Research Society Symposium – Proceedings|Mater Res Soc Symp Proc. (Vol. 706, pp. 365-370). (Materials Research Society Symposium Proceedings).. Publication link: 3705bd6b-36ef-4ba1-a64f-e83537f52dbb
  • Joubert, L., & Popelier, P. L. A. (2002). The prediction of energies and geometries of hydrogen bonded DNA base-pairs via a topological electrostatic potential. Physical Chemistry Chemical Physics, 4(18), 4353-4359. DOI: 10.1039/b204485d. Publication link: b7ecbcc8-d3ee-45b8-a9a4-b9bb452df8ca
  • Popelier, P. L. A., Smith, P. J., & Hinchliffe, A. (Ed.) (2002). Quantum topological Atoms. In Royal Society of Chemistry Specialist Periodical Report: Chemical Modelling: Applications and Theory. (Vol. 8, pp. 391-448). RSC. . Publication link: b36f227f-c470-4376-b267-748f3ab065b0

2001

  • Popelier, P. L. A. (2001). A fast algorithm to compute atomic charges based on the topology of the electron density. Theoretical Chemistry Accounts, 105(4-5), 393-399. DOI: 10.1007/s002140000224. Publication link: ad7fed3d-f41e-4c17-a75f-3032de2410fa
  • Popelier, P. L. A., & Kosov, D. S. (2001). Atom-atom partitioning of intramolecular and intermolecular Coulomb energy. Journal of Chemical Physics, 114(15), 6539-6547. DOI: 10.1063/1.1356013. Publication link: bd848d79-314f-433a-81b9-7fcfb00e7697
  • Popelier, P. L. A., Joubert, L., & Kosov, D. S. (2001). Convergence of the electrostatic interaction based on topological atoms. Journal of Physical Chemistry A, 105(35), 8254-8261. DOI: 10.1021/jp011511q. Publication link: cf0aa9f3-0814-494b-9c03-470b09ed4c5a
  • O’Brien, S. E., & Popelier, P. L. A. (2001). Quantum Molecular Similarity. 3. QTMS Descriptors. Journal of chemical information and computer sciences, 41(3), 764-775. DOI: 10.1021/ci0004661. Publication link: d2e4bb68-058d-4375-a4dc-7a7d35ad4cf1
  • Popelier, P. L. A., Panhuis, M. I. H., Munn, R. W., Blau, W. J., & Driessen, A. (Ed.) (2001). Distributed Response Analysis of the Water Dimer. In Nonlinear Optics for the Information Society. (pp. 107-110). Dordrecht: Kluwer. . Publication link: e8dd97f0-92ea-488a-912b-5aac89d8e4e2
  • Malcolm, N. O. J., & Popelier, P. L. A. (2001). On the full topology of the Laplacian of the electron density II: Umbrella inversion of the ammonia molecule. Journal of Physical Chemistry A, 105(32), 7638-7645. DOI: 10.1021/jp0113937. Publication link: f1a4cdab-0adf-4c22-9bcd-2599acd49c3d
  • Popelier, P. L. A., & Gillespie, R. J. (2001). Chemical Bonding and Molecular Geometry from Lewis to Electron Densities. New York, USA: Oxford University Press.. Publication link: 66dfe80a-a726-4b82-a067-abe40c27b710
  • Popelier, P. L. A., & Smith, P. J. (2001). Protonation energies and the Laplacian of the electron density: A critical examination. Physical Chemistry Chemical Physics, 3(19), 4208-4212. DOI: 10.1039/b104002m. Publication link: 930ae0ce-9739-40fb-8e79-22e15360ab86

2000

  • Popelier, P. L. A., Aicken, F., & S.E., O. (2000). Atoms in Molecules. In Specialist Periodical Report: Chemical Modelling : Applications and Theory. (Vol. 3, pp. 143-198). Royal Society of Chemistry. . Publication link: 31533477-dcea-4080-8712-7fe6324b17d8
  • Kosov, D. S., & Popelier, P. L. A. (2000). Convergence of the multipole expansion for electrostatic potentials of finite topological atoms. Journal of Chemical Physics, 113(10), 3969-3974. DOI: 10.1063/1.1288384. Publication link: 9a082321-4acd-4c5b-8662-f44d69c52f01
  • O’Brien, S. E., & Popelier, P. L. A. (2000). Quantum molecular similarity: Use of atoms in molecules derived quantities as QSAR variables. In European Congress on Computational Methods in Applied Sciences and Engineering, ECCOMAS 2000|Eur. Congr. Comput. Methods Appl. Sci. Eng., ECCOMAS. Barcelona. . Publication link: 9bbe696b-47ac-4948-9cba-4e22d30e64dc
  • Kosov, D. S., & Popelier, P. L. A. (2000). Atomic partitioning of molecular electrostatic potentials. Journal of Physical Chemistry A, 104(31), 7339-7345. DOI: 10.1021/jp0003407. Publication link: e66f738a-b6fb-46bf-aaa1-bb77ec747274
  • Popelier, P. L. A. (2000). Atoms in Molecules. An Introduction. Harlow, Great Britain: Pearson Education.. Publication link: d4870ca9-b487-44e6-ba77-0ced55f34aa5
  • Popelier, P. L. A. (2000). On the full topology of the Laplacian of the electron density. Coordination Chemistry Reviews, 197(1), 169-189. DOI: 10.1016/s0010-8545(99)00189-7. Publication link: c38e13ca-3e13-4b3a-9c46-82685809cfe5
  • Aicken, F. M., & Popelier, P. L. A. (2000). Atomic properties of selected biomolecules. Part 1. The interpretation of atomic integration errors. Canadian Journal of Chemistry, 78(4), 415-426. DOI: 10.1139/cjc-78-4-415. Publication link: b2eb4115-c457-4783-80be-5fb71c9c6abf

1999

1998

1997

1996

1995

  • Koch, U., & Popelier, P. L. A. (1995). Characterization of C-H-O hydrogen bonds on the basis of the charge density. Journal of Physical Chemistry, 99(24), 9747-9754. DOI: 10.1021/j100024a016. Publication link: 1182adb1-0daa-4de1-b11a-c8ea923b0bbf
  • Koch, U., Popelier, P. L. A., & Stone, A. J. (1995). Conformational dependence of atomic multipole moments. Chemical Physics Letters, 238(4-6), 253-260. DOI: 10.1016/0009-2614(95)00389-l. Publication link: 0cbf5e89-b03a-4c14-97c0-2a25de223d9e
  • Popelier, P. L. A., & Stone, A. J. (1995). FORMULAS FOR THE FIRST AND 2ND DERIVATIVES OF ANISOTROPIC POTENTIALS WITH RESPECT TO GEOMETRICAL PARAMETERS (VOL 82, PG 411, 1994). MOLECULAR PHYSICS, 84(4), 811-811. . Publication link: 4a57aadb-e998-4813-90d0-002c61424e53
  • Wales, D. J., Popelier, P. L. A., & Stone, A. J. (1995). Potential energy surfaces of van der Waals complexes of water and hydrogen halides modeled using distributed multipoles. Journal of Chemical Physics, 102(13), 5551-5565. DOI: 10.1063/1.469284. Publication link: 94ed0555-1eeb-4859-b2e9-a17d6861e6bf
  • Pyper, N. C., & Popelier, P. (1995). The influence of improved dipole-quadrupole dispersion coefficients on the predicted cohesion of ionic oxides. Journal of Physics: Condensed Matter, 7(26), 5013-5024. [007]. DOI: 10.1088/0953-8984/7/26/007. Publication link: 896a5f20-1976-4997-b98a-1ee5ca82d6da
  • Popelier, P. L. A., & Dean, P. M. (Ed.) (1995). Molecular Similarity and Complementarity based on the Theory of Atoms in Molecules. In Molecular Similarity in Drug Design. (pp. 215-240). Blackie (Glasgow). . Publication link: 887fb511-24fd-4caa-a68f-33659736aa37
  • Pyper, N. C., Pike, C. G., Popelier, P., & Edwards, P. P. (1995). ON THE POLARIZABILITIES OF THE DOUBLY-CHARGED IONS OF GROUP IIB. MOLECULAR PHYSICS, 86(5), 995-1020. DOI: 10.1080/00268979500102541. Publication link: e79b13c0-d2bc-4a60-ba52-2456476554ab
  • Wales, D. J., Stone, A. J., & Popelier, P. L. A. (1995). POTENTIAL-ENERGY SURFACES OF SEVERAL VAN-DER-WAALS COMPLEXES MODELED USING DISTRIBUTED MULTIPOLES. CHEMICAL PHYSICS LETTERS, 240(1-3), 89-96. DOI: 10.1016/0009-2614(95)00497-r. Publication link: cf8a1bb2-bcd2-40a1-b255-12b5698d8743

1994

1993

1992

1991

  • Popelier, P., Lenstra, A. T. H., Van Alsenoy, C., & Geise, H. J. (1991). 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. Structural Chemistry, 2(1), 3-9. DOI: 10.1007/BF00673483. Publication link: dd221cd5-617e-40fc-b2d0-95d28477977f

1989

1988