Publications

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

In press:

[244] “Directionality of Halogen Bonds: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study”, N. Orangi, K. Eskandari, J.C.R. Thacker and P. Popelier, ChemPhysChem, 15, QQ-QQ (2019). (with cover)

[245] “Atomic Partitioning of the MPn (n=2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms (IQA) Method: a Fast and Accurate Electrostatic Potential Integral Approach”, M.A. Vincent, A.F. Silva, and P.L.A. Popelier, J.Comp.Chem., QQ, QQ-QQ (2019).

[246] “Nine Question on Energy Decomposition Analysis”, J. Andrés, P.W. Ayers, R.A. Boto, R. Carbó-Dorca, J.Ciosłowski, H. Chermette, J. Contreras-Garcia, D.L. Cooper, G. Frenking, C. Gatti, F. Heidar-Zadeh, Joubert, Á. Martín-Pendás, E. Matito, I. Mayer, A. Misquitta, Y. Mo , J. Pilmé, P.L.A. Popelier, Rahm, E. Ramos-Cordoba, P. Salvador, W.H.E. Schwarz, S. Shahbazian, B. Silvi, M. Solá, Szalewicz, V. Tognetti, F. Weinhold, E.-L. Zins, J. Comp. Chem., QQ, QQ-QQ (2019).

2019

[237] “A Relative Energy Gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl”, P.L.A. Popelier, P.I. Maxwell, J.C.R. Thacker and I. Alkorta, Theor.Chem.Accs., 138, 12 (2019) (16 pages).

[238] “Description of Potential Energy Surfaces of Molecules using FFLUX Machine Learning Models”, Z.E. Hughes, J.C.R. Thacker, A.L. Wilson and P.L.A. Popelier, J.Chem.Theor.Comput., 15, 116-126 (2019). (with cover)

[239] “Does the Intra-atomic Deformation Energy of IQA Represent Steric Energy?”, B.C.B. Symons, D.J. Williamson, C. M. Brooks, A.L. Wilson and P.L.A. Popelier, Chemistry Open, 8, 560-570 (2019). (with cover)

[240] “A Re-evaluation of Factors Controlling the Nature of Complementary Hydrogen Bonded Networks using Atomistic IQA Energies: a Relative Energy Gradient (REG) Study“, O.J. Backhouse, J.C.R. Thacker and P.L.A. Popelier, ChemPhysChem., 20, 555-564 (2019). (with cover)

[241] “Solution structure of Mannobioses Unravelled by Means of Raman Optical Activity”, R. Pendrill, S.T. Mutter, C. Mensch, L.D. Barron, E.W. Blanch, P.L.A. Popelier, G. Widmalm and C. Johannessen, ChemPhysChem, 20, 695-705 (2019).

* [242] “Experiment stands corrected: accurate prediction of the aqueous pKa values of sulfonamide drugs using equilibrium bond lengths ”, B.A. Caine, M. Bronzato and P.L.A. Popelier, Chemical Science, 10, 6368-6381 (2019).

[243] “The Influence of water potential in simulation: a catabolite activator protein case study”, S.Y. Liem and P.L.A. Popelier, J. Mol. Model., 25: 216 (10 pages) (2019).

2018

[224] “On Topological Atoms and Bonds”, P.L.A. Popelier, in “Intermolecular Interactions in Crystals: Fundamentals of Crystal Engineering”, Ed. J.J Novoa, Chapter 4, pp.147-177, RSC, Cambridge, Great Britain, (2018). [31]

[225] “Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms”, J.L. McDonagh, A.F. Silva, M.A. Vincent and P.L.A. Popelier, J.Chem.Theory.Comput., 14, 216-224 (2018).

[226] “An Interacting Quantum Atom (IQA) Study of Model SN2 reactions (X···CH3X, X=F, Cl, Br and I)”, Alkorta, J.C.R. Thacker and P.L.A. Popelier, J. Comp.Chem., 39, 546-556 (2018).

[227] “Fluorine Gauche Effect Explained by Electrostatic Polarization Instead of Hyperconjugation: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study”, J.C.R. Thacker and P.L.A. Popelier, J.Phys.Chem.A, 122, 1439-1450 (2018).

[228]The Effects of Higher Orders of Perturbation Theory on the Correlation Energy of Atoms and Bonds in Molecules”, M.A. Vincent, A.F. Silva, J.L. McDonagh and P.L.A. Popelier, Int.J.Quant.Chem., 118:e25519 (2018).

[229] “A Fully Analytical Integration of Properties over the 3D Volume of the β Sphere in Topological Atoms”, P.L.A. Popelier, J. Comp. Chem., 39, 604-613 (2018). [32]

[230] “The accuracy of Ab Initio Calculations without Ab Initio Calculations for charged systems: Kriging Predictions of Atomistic Properties for Ions in Aqueous Solutions”, Di Pasquale, S.J. Davie and P.L.A. Popelier, J. Chem. Phys., 148, 241724 (2018).

[231] “Prediction of aqueous pKa values for guanidine-containing compounds using ab initio gas-phase equilibrium bond lengths”, B.A. Caine, C. Dardonville and P.L.A. Popelier, ACS Omega, 3, 3835-3850 (2018).

[232] “Towards the simulation of biomolecules: optimisation of peptide-capped glycine using FFLUX”,J.C.R. Thacker, A.L. Wilson, Z.E. Hughes, M.J. Burn, P.I. Maxwell and P.L. A. Popelier, Molec.Simul., 44, 881-890 (2018).

* [233] “Revitalizing the concept of bond order through delocalization measures in real space”, Outeiral, M.A. Vincent, A. Martín Pendás and P.L.A. Popelier, Chemical Science, 9, 5517-5529 (2018). (with cover)

[234] “MP2-IQA: upscaling the analysis of topologically partitioned electron correlation”, A.F. Silva and P.L.A. Popelier, J. Mol.Model., 24, 201 (10 pages) (2018).

[235] “Using the Relative Energy Gradient Method with Interacting Quantum Atoms to Determine the Reaction Mechanism and Catalytic Effects in the Peptide Hydrolysis in HIV-1 Protease”, J.C.R. Thacker, M.A. Vincent and P.L.A. Popelier, Chem. A Eur. J., 24, 11200-11210 (2018).

[236] “Decomposition of Møller–Plesset Energies within the Quantum Theory of Atoms-in-Molecules”, V.A. Tognetti, A.F. Silva, M. A. Vincent, L. Joubert and P. L. A. Popelier, J.Phys.Chem.A, 122, 7748-7756 (2018).

2017

[213] “Toward Amino Acid Typing for Proteins in FFLUX”, T.L. Fletcher and P.L.A. Popelier,J.Comput.Chem., 38, 336-345 (2017).

[214] “FFLUX: Transferability of polarizable machine-learned electrostatics in peptide chains”,T.L. Fletcher and P.L.A. Popelier, J.Comput.Chem., 38, 1005-1014 (2017).

[215] “Quantifying Electron Correlation of the Chemical Bond”,J.L. McDonagh, A.F. Silva, M.A. Vincent and P.L.A. Popelier,J.Phys.Chem.Lett., 8, 1937-1942 (2017).

* [216] “The ANANKE Relative-Energy-Gradient (REG) Method to Automate IQA Analysis overConfigurational Change”, J.C.R. Thacker and P.L.A. Popelier,Theor.Chem.Accs., 136, 86 (13 pages) (2017).

[217] “The long-range convergence of the energetic properties of the water monomer in bulk water atroom temperature”, S.J. Davie, P.I. Maxwell and P.L. A. Popelier,Phys.Chem.Chem.Phys, 19, 20941-20948 (2017).

[218] “Accurate Prediction of the Energetics of Weakly Bound Complexes Using the Machine LearningMethod Kriging”, P. I. Maxwell and P.L.A. Popelier, Struct. Chem., 28, 1513-1523 (2017).

[219] “Unfavourable Regions in the Ramachandran plot: Is it Really Steric Hindrance? The InteractingQuantum Atoms Perspective”, P.I. Maxwell and P.L.A. Popelier, J. Comput.Chem., 38, 2459-2474 (2017).

[220] “RhoRix: An Interface between Quantum Chemical Topology and the 3D Graphics ProgramBlender”, M.J. Mills, K.L. Sale, B.A. Simmons and P.L.A. Popelier,J.Comput.Chem., 38, 2538-2552 (2017).

[221] “Substituent effects on the basicity (pKa) of aryl guanidines and 2-(arylimino)imidazolidines:correlations of pH-metric and UV-metric values with predictions from gas-phase ab initio bond lengths”, C. Dardonville, B. A. Caine, M.Navarro de la Fuente, G.Martín Herranz, B. Mariblancaand P. Popelier, New J. Chem., 41, 11016-11028 (2017).

[222] “Geometry Optimization with Machine Trained Topological Atoms”, F. Zielinski, P.I. Maxwell, T.L. Fletcher, S.J. Davie, N. Di Pasquale, S. Cardamone, M.J. Mills and P.L.A. Popelier,Scientific Reports, 7, 12817:1-17 (2017).

[223] “The Role of Atomic and Bond Correlation Energies for Hydrogen Bonds in Water Clusters”, A.F. Silva, M.A. Vincent, J.L. McDonagh and P. Popelier, ChemPhysChem, 18, 3360-3368 (2017).

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