{"id":35178,"date":"2019-05-09T15:58:01","date_gmt":"2019-05-09T13:58:01","guid":{"rendered":"https:\/\/www.h-its.org\/forschung\/computational-carbon-chemistry-ccc-de\/publications-ccc\/"},"modified":"2020-04-02T12:05:02","modified_gmt":"2020-04-02T10:05:02","slug":"publications-ccc","status":"publish","type":"page","link":"https:\/\/www.h-its.org\/de\/forschung\/ccc\/publications-ccc\/","title":{"rendered":"Publikationen"},"content":{"rendered":"\n  <div class=\"hits-blocks hits-publications-block\">\n\n      <div class=\"hits-tabs\">\n        <nav>\n          <ul>\n                          <li class=\"is-active\"><a href=\"#\" >Publikationen<\/a><\/li>\n                                                  <li class=\"is-active\"><a href=\"#\" >Patente<\/a><\/li>\n                      <\/ul>\n        <\/nav>\n        <div class=\"content\">\n                      <div class=\"hits-tabs--tab\">\n            \n              <\/ul><h2 id=\"publication-year-2024\">2024<\/h2><ul class=\"publications-list\"><li>Feeney T, Petry J, Torche A, Hauschild D, Hacene B, Wansorra C, Diercks A, Ernst M, Weinhardt L, Heske C, Gryn\u2019ova G, Paetzold UW, Fassl P (2024). <a href=\"https:\/\/doi.org\/10.1016\/j.matt.2024.02.004\"><span class=\"publication-title\">Understanding and exploiting interfacial interactions between phosphonic acid functional groups and co-evaporated perovskites<\/span><\/a>, Matter,S2590238524000675 <span style=\"color:#ddd; font-size:12px\">1816<\/span><\/li><li>Cetin M, Pinamonti V, Schmid T, Boschert T, Fuentes AM, Kromer K, Lerner T, Zhang J, Herzig Y, Ehlert C, Hernandez-Hernandez M, Samaras G, Torres CM, Fisch L, Dragan V, Kouwenhoven A, Schoubroeck BV, Wils H, Hove CV, Platten M, Green EW, Stevenaert F, Felix NJ, Lindner JM (2024). <a href=\"https:\/\/doi.org\/10.1126\/sciadv.adk3060\"><span class=\"publication-title\">T-FINDER: A highly sensitive, pan-HLA platform for functional T cell receptor and ligand discovery<\/span><\/a>, Sci. Adv. 10(5),eadk3060 <span style=\"color:#ddd; font-size:12px\">1783<\/span><\/li><li>Back S, Aspuru-Guzik A, Ceriotti M, Gryn&#8217;ova G, Grzybowski B, Gu GH, Hein J, Hippalgaonkar K, Horm\u00e1zabal R, Jung Y, Kim S, Kim WY, Moosavi SM, Noh J, Park C, Schrier J, Schwaller P, Tsuda K, Vegge T, Lilienfeld OAv, Walsh A (2024). <a href=\"https:\/\/doi.org\/10.1039\/d3dd00213f\"><span class=\"publication-title\">Accelerated chemical science with AI<\/span><\/a>, Digital Discovery 3(1):23-33 <span style=\"color:#ddd; font-size:12px\">1772<\/span><\/li><\/ul><h2 id=\"publication-year-2023\">2023<\/h2><ul class=\"publications-list\"><li>Ernst M, Evans JD, Gryn&#8217;ova G (2023). <a href=\"https:\/\/doi.org\/10.1063\/5.0144827\"><span class=\"publication-title\">Host\u2013guest interactions in framework materials: Insight from modeling<\/span><\/a>, Chemical Physics Reviews 4(4),041303 <span style=\"color:#ddd; font-size:12px\">1729<\/span><\/li><li>Gryn\u2019ova G (2023). <a href=\"https:\/\/doi.org\/10.1038\/s43588-023-00533-z\"><span class=\"publication-title\">Crafting molecular architectures with guided diffusion<\/span><\/a>, Nat Comput Sci <span style=\"color:#ddd; font-size:12px\">1717<\/span><\/li><li>Ehlert C, Piras A, Gryn\u2019ova G (2023). <a href=\"https:\/\/doi.org\/10.1021\/acsomega.3c03251\"><span class=\"publication-title\">CO\r\n              2\r\n              on Graphene: Benchmarking Computational Approaches to Noncovalent Interactions<\/span><\/a>, ACS Omega 8(39):35768-35778 <span style=\"color:#ddd; font-size:12px\">1716<\/span><\/li><li>Fedorov R, Gryn\u2019ova G (2023). <a href=\"https:\/\/doi.org\/10.1021\/acs.jctc.3c00355\"><span class=\"publication-title\">Unlocking the Potential: Predicting Redox Behavior of Organic Molecules, from Linear Fits to Neural Networks<\/span><\/a>, J. Chem. Theory Comput. 19(15):4796-4814 <span style=\"color:#ddd; font-size:12px\">1685<\/span><\/li><li><a href=\"https:\/\/doi.org\/10.1002\/hlca.202300093\"><span class=\"publication-title\">Ganna (Anya) Gryn&#8217;ova<\/span><\/a>, Helvetica Chimica Acta 106(8),e202300093 <span style=\"color:#ddd; font-size:12px\">1718<\/span><\/li><li>Llenga S, Gryn\u2019ova G (2023). <a href=\"https:\/\/doi.org\/10.1063\/5.0151122\"><span class=\"publication-title\">Matrix of orthogonalized atomic orbital coefficients representation for radicals and ions<\/span><\/a>, The Journal of Chemical Physics 158(21),214116 <span style=\"color:#ddd; font-size:12px\">1682<\/span><\/li><li>Ernst M, Gryn&#8217;ova G (2023). <a href=\"https:\/\/doi.org\/10.1002\/hlca.202300013\"><span class=\"publication-title\">Engineering Host\u2013Guest Interactions in Organic Framework Materials for Drug Delivery<\/span><\/a>, Helvetica Chimica Acta,e202300013 <span style=\"color:#ddd; font-size:12px\">1675<\/span><\/li><li>Rennekamp B, Karfusehr C, Kurth M, \u00dcnal A, Riedmiller K, Gryn\u2019ova G, Hudson DM, Gr\u00e4ter F (2023). <a href=\"https:\/\/doi.org\/10.1038\/s41467-023-37726-z\"><span class=\"publication-title\">Collagen breaks at weak sacrificial bonds taming its mechanoradicals<\/span><\/a>, Nat Commun 14, 2075 (2023). <span style=\"color:#ddd; font-size:12px\">1540<\/span><\/li><li>Montisci F, Ernst M, Macchi P (2023). <a href=\"https:\/\/doi.org\/10.1021\/acs.cgd.2c01532\"><span class=\"publication-title\">Experimental and Computational Study on the Effects of High Pressure on the Crystal Structure of Boron Nitrilotriacetate<\/span><\/a>, Crystal Growth &#038; Design 23(4):2745-2754 <span style=\"color:#ddd; font-size:12px\">1766<\/span><\/li><li>Ehlert C, Piras A, Schleicher J, Gryn\u2019ova G (2023). <a href=\"https:\/\/doi.org\/10.1021\/acs.jpclett.2c03481\"><span class=\"publication-title\">Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor<\/span><\/a>, J. Phys. Chem. Lett. 14(2):476-480 <span style=\"color:#ddd; font-size:12px\">1568<\/span><\/li><li>Ernst M, Por\u0119ba T, Gn\u00e4gi L, Gryn\u2019ova G (2023). <a href=\"https:\/\/doi.org\/10.1021\/acs.jpcc.2c05561\"><span class=\"publication-title\">Locating Guest Molecules inside Metal\u2013Organic Framework Pores with a Multilevel Computational Approach<\/span><\/a>, J. Phys. Chem. C 127(1):523-531 <span style=\"color:#ddd; font-size:12px\">1567<\/span><\/li><\/ul><h2 id=\"publication-year-2022\">2022<\/h2><ul class=\"publications-list\"><li>Mayer D, Lever F, Picconi D, Metje J, Alisauskas S, Calegari F, D\u00fcsterer S, Ehlert C, Feifel R, Niebuhr M, Manschwetus B, Kuhlmann M, Mazza T, Robinson MS, Squibb RJ, Trabattoni A, Wallner M, Saalfrank P, Wolf TJA, G\u00fchr M (2022). <a href=\"https:\/\/doi.org\/10.1038\/s41467-021-27908-y\"><span class=\"publication-title\">Following excited-state chemical shifts in molecular ultrafast x-ray photoelectron spectroscopy<\/span><\/a>, Nat Commun 13(1),198 <span style=\"color:#ddd; font-size:12px\">1574<\/span><\/li><li>Guastoni A, Nestola F, Zorzi F, Lanza A, Ernst M, Gentile P, And\u00f2 S, Lorenzetti A (2022). <a href=\"https:\/\/doi.org\/10.1180\/mgm.2022.97\"><span class=\"publication-title\">Marchettiite, (NH\n              4\n              )C\n              5\n              H\n              3\n              N\n              4\n              O\n              3\n              , a new organic mineral from Mount Cervandone, Devero Valley, Western\u2013Central Alps, Italy<\/span><\/a>, MinMag 86(6):966-974 <span style=\"color:#ddd; font-size:12px\">1576<\/span><\/li><li>Por\u0119ba T, Macchi P, Ernst M (2022). <a href=\"https:\/\/doi.org\/10.1038\/s41467-022-32890-0\"><span class=\"publication-title\">Pitfalls in the location of guest molecules in metal-organic frameworks<\/span><\/a>, Nat Commun 13(1),5288 <span style=\"color:#ddd; font-size:12px\">1577<\/span><\/li><li>Tetenoire A, Ehlert C, Juaristi JI, Saalfrank P, Alducin M (2022). <a href=\"https:\/\/doi.org\/10.1021\/acs.jpclett.2c02327\"><span class=\"publication-title\">Why Ultrafast Photoinduced CO Desorption Dominates over Oxidation on Ru(0001)<\/span><\/a>, J. Phys. Chem. Lett. 13(36):8516-8521 <span style=\"color:#ddd; font-size:12px\">1575<\/span><\/li><li>Sigmund LM, Ehlert C, Gryn\u2019ova G, Greb L (2022). <a href=\"https:\/\/doi.org\/10.1063\/5.0090267\"><span class=\"publication-title\">Stereoinversion of tetrahedral\n              p\n              -block element hydrides<\/span><\/a>, J. Chem. Phys. 156(19):194113 <span style=\"color:#ddd; font-size:12px\">1551<\/span><\/li><li>Por\u0229ba T, \u015awia\u0327tkowski M, Ernst M, Confalonieri G (2022). <a href=\"https:\/\/doi.org\/10.1021\/acs.jpcc.2c00220\"><span class=\"publication-title\">Premelting Anomalies in Pyromellitic Dianhydride: Negative Thermal Expansion, Accelerated Radiation Damage, and Polymorphic Phase Transition<\/span><\/a>, J. Phys. Chem. C 126(17):7648-7659 <span style=\"color:#ddd; font-size:12px\">1578<\/span><\/li><li>Ernst M, Gryn&#8217;ova G (2022). <a href=\"https:\/\/doi.org\/10.1002\/cphc.202200098\"><span class=\"publication-title\">Strength and Nature of Host\u2010Guest Interactions in Metal\u2010Organic Frameworks from a Quantum\u2010Chemical Perspective<\/span><\/a>, ChemPhysChem 23(8) <span style=\"color:#ddd; font-size:12px\">1476<\/span><\/li><li>Keer LD, Steenberge PV, Reyniers M, Gryn&#8217;ova G, Aitken HM, Coote ML (2022). <a href=\"https:\/\/doi.org\/10.1039\/D1PY01659H\"><span class=\"publication-title\">New mechanism for autoxidation of polyolefins: kinetic Monte Carlo modelling of the role of short-chain branches, molecular oxygen and unsaturated moieties<\/span><\/a>, Polym. Chem.,10.1039.D1PY01659H <span style=\"color:#ddd; font-size:12px\">1477<\/span><\/li><\/ul><h2 id=\"publication-year-2021\">2021<\/h2><ul class=\"publications-list\"><li>Sigmund LM, Ehlert C, Enders M, Graf J, Gryn&#8217;ova G, Greb L (2021). <a href=\"https:\/\/doi.org\/10.1002\/anie.202104916\"><span class=\"publication-title\">Dioxygen Activation and Pyrrole \u03b1\u2010Cleavage with Calix[4]pyrrolato Aluminates: Enzyme Model by Structural Constraint<\/span><\/a>, Angew. Chem. Int. Ed. 60(28):15632-15640 <span style=\"color:#ddd; font-size:12px\">1282<\/span><\/li><li>Piras A, Gryn&#8217;ova G (2021). <a href=\"https:\/\/doi.org\/10.26434\/chemrxiv.14364800\"><span class=\"publication-title\">The Law of Attraction: Relating Computed Energetics of Physisorption with Performance of Graphene-Based Sensors for Nitroaromatic Contaminants<\/span><\/a>, [Preprint] <span style=\"color:#ddd; font-size:12px\">1261<\/span><\/li><li>Piras A, Ehlert C, Gryn&#8217;ova G (2021). <a href=\"https:\/\/doi.org\/10.1002\/wcms.1526\"><span class=\"publication-title\">Sensing and sensitivity: Computational chemistry of\n              graphene\u2010based\n              sensors<\/span><\/a>, WIREs Comput Mol Sci <span style=\"color:#ddd; font-size:12px\">1229<\/span><\/li><\/ul><h2 id=\"publication-year-2020\">2020<\/h2><ul class=\"publications-list\"><li>Lever F, Mayer D, Picconi D, Metje J, Alisauskas S, Calegari F, D\u00fcsterer S, Ehlert C, Feifel R, Niebuhr M, Manschwetus B, Kuhlmann M, Mazza T, Robinson MS, Squibb RJ, Trabattoni A, Wallner M, Saalfrank P, Wolf TJA, G\u00fchr M (2020). <a href=\"https:\/\/doi.org\/10.1088\/1361-6455\/abc9cb\"><span class=\"publication-title\">Ultrafast dynamics of 2-thiouracil investigated by time-resolved Auger spectroscopy<\/span><\/a>, J. Phys. B: At. Mol. Opt. Phys. 54(1):014002 <span style=\"color:#ddd; font-size:12px\">1572<\/span><\/li><li>Ehlert C, Klamroth T (2020). <a href=\"https:\/\/doi.org\/10.1002\/jcc.26219\"><span class=\"publication-title\">PSIXAS\n              : A Psi4 plugin for efficient simulations of X\u2010ray absorption spectra based on the transition\u2010potential and\n              \u0394\u2010Kohn\u2013Sham\n              method<\/span><\/a>, J Comput Chem 41(19):1781-1789 <span style=\"color:#ddd; font-size:12px\">1230<\/span><\/li><li>Ehlert C, Liu XJ, Hamilton IP (2020). <a href=\"https:\/\/doi.org\/10.1002\/qua.26191\"><span class=\"publication-title\">Au\n              21\n              cage structures and their magic number tri\u2010cations<\/span><\/a>, Int J Quantum Chem 120(11) <span style=\"color:#ddd; font-size:12px\">1573<\/span><\/li><\/ul><h2 id=\"publication-year-2019\">2019<\/h2><ul class=\"publications-list\"><li>Gryn&#8217;ova G, Corminboeuf C (2019). <a href=\"https:\/\/doi.org\/10.2533\/chimia.2019.245\"><span class=\"publication-title\">Conceptual Framework of Organic Electronics<\/span><\/a>, chimia (aarau) 73(4):245-251 <span style=\"color:#ddd; font-size:12px\">490<\/span><\/li><li>Gryn\u2019ova G, Corminboeuf C (2019). <a href=\"https:\/\/doi.org\/10.1021\/acs.jpclett.8b03556\"><span class=\"publication-title\">Topology-Driven Single-Molecule Conductance of Carbon Nanothreads<\/span><\/a>, J. Phys. Chem. Lett. 10(4):825-830 <span style=\"color:#ddd; font-size:12px\">491<\/span><\/li><li>Marshall DL, Gryn\u2019ova G, Poad BL, Bottle SE, Trevitt AJ, Coote ML, Blanksby SJ (2019). <a href=\"https:\/\/doi.org\/10.1016\/j.ijms.2018.10.031\"><span class=\"publication-title\">Experimental Evidence for Long-Range Stabilizing and Destabilizing Interactions between Charge and Radical Sites in Distonic Ions<\/span><\/a>, International Journal of Mass Spectrometry 435:195-203 <span style=\"color:#ddd; font-size:12px\">492<\/span><\/li><\/ul><h2 id=\"publication-year-2018\">2018<\/h2><ul class=\"publications-list\"><li>Hong N, Petrovi\u0107 D, Lee R, Gryn\u2019ova G, Purg M, Saunders J, Bauer P, Carr PD, Lin C, Mabbitt PD, Zhang W, Altamore T, Easton C, Coote ML, Kamerlin SCL, Jackson CJ (2018). <a href=\"https:\/\/doi.org\/10.1038\/s41467-018-06305-y\"><span class=\"publication-title\">The Evolution of Multiple Active Site Configurations in a Designed Enzyme<\/span><\/a>, Nat Commun 9(1) <span style=\"color:#ddd; font-size:12px\">497<\/span><\/li><li>Gryn\u2019ova G, Lin K, Corminboeuf C (2018). <a href=\"https:\/\/doi.org\/10.1021\/jacs.8b07985\"><span class=\"publication-title\">Read between the Molecules: Computational Insights into Organic Semiconductors<\/span><\/a>, J. Am. Chem. Soc. 140(48):16370-16386 <span style=\"color:#ddd; font-size:12px\">493<\/span><\/li><li>Gryn\u2019ova G, Corminboeuf C (2018). <a href=\"https:\/\/doi.org\/10.1021\/acs.jpclett.8b00980\"><span class=\"publication-title\">Noncovalent Molecular Electronics<\/span><\/a>, J. Phys. Chem. Lett. 9(9):2298-2304 <span style=\"color:#ddd; font-size:12px\">494<\/span><\/li><li>Gryn\u2019ova G, Corminboeuf C (2018). <a href=\"https:\/\/doi.org\/10.3762\/bjoc.14.125\"><span class=\"publication-title\">Steric \u201cAttraction\u201d: Not by Dispersion Alone<\/span><\/a>, Beilstein J. Org. Chem. 14:1482-1490 <span style=\"color:#ddd; font-size:12px\">495<\/span><\/li><li>Vaillant FL, Garreau M, Nicolai S, Gryn&#8217;ova G, Corminboeuf C, Waser J (2018). <a href=\"https:\/\/doi.org\/10.1039\/C8SC01818A\"><span class=\"publication-title\">Fine-Tuned Organic Photoredox Catalysts for Fragmentation-Alkynylation Cascades of Cyclic Oxime Ethers<\/span><\/a>, Chem. Sci. 9(27):5883-5889 <span style=\"color:#ddd; font-size:12px\">496<\/span><\/li><\/ul><h2 id=\"publication-year-2017\">2017<\/h2><ul class=\"publications-list\"><li>Li Y, Gryn&#8217;ova G, Saenz F, Jeanbourquin X, Sivula K, Corminboeuf C, Waser J (2017). <a href=\"https:\/\/doi.org\/10.1002\/chem.201701139\"><span class=\"publication-title\">Heterotetracenes: Flexible Synthesis and in Silico Assessment of the Hole-Transport Properties<\/span><\/a>, Chem. Eur. J. 23(33):8058-8065 <span style=\"color:#ddd; font-size:12px\">500<\/span><\/li><li>Gryn\u2019ova G, Smith LM, Coote ML (2017). <a href=\"https:\/\/doi.org\/10.1039\/C7CP04337F\"><span class=\"publication-title\">Computational Design of pH-Switchable Control Agents for Nitroxide Mediated Polymerization<\/span><\/a>, Phys. Chem. Chem. Phys. 19(34):22678-22683 <span style=\"color:#ddd; font-size:12px\">498<\/span><\/li><li>Gryn&#8217;ova G, Ollitrault PJ, Corminboeuf C (2017). <a href=\"https:\/\/doi.org\/10.1039\/C7CP04295G\"><span class=\"publication-title\">Guidelines and Diagnostics for Charge Carrier Tuning in Thiophene-Based Wires<\/span><\/a>, Phys. Chem. Chem. Phys. 19(34):23254-23259 <span style=\"color:#ddd; font-size:12px\">499<\/span><\/li><li>Li J, Gryn&#8217;ova G, Prlj A, Corminboeuf C (2017). <a href=\"https:\/\/doi.org\/10.1039\/C6CC09697B\"><span class=\"publication-title\">Enhancing the Power Conversion Efficiency of Dye-Sensitized Solar Cells via Molecular Plasmon-Like Excitations<\/span><\/a>, Chem. Commun. 53(16):2423-2426 <span style=\"color:#ddd; font-size:12px\">501<\/span><\/li><li>Gryn&#8217;ova G, Coote ML (2017). <a href=\"https:\/\/doi.org\/10.1071\/CH16579\"><span class=\"publication-title\">Directionality and the Role of Polarization in Electric Field Effects on Radical Stability<\/span><\/a>, Aust. J. Chem. 70(4):367 <span style=\"color:#ddd; font-size:12px\">502<\/span><\/li><li>Gryn\u2019ova G, Nicola\u00ef A, Prlj A, Ollitrault P, Andrienko D, Corminboeuf C (2017). <a href=\"https:\/\/doi.org\/10.1039\/C6TC04463H\"><span class=\"publication-title\">Charge Transport in Highly Ordered Organic Nanofibrils: Lessons from Modelling<\/span><\/a>, J. Mater. Chem. C 5(2):350-361 <span style=\"color:#ddd; font-size:12px\">503<\/span><\/li><\/ul><h2 id=\"publication-year-2016\">2016<\/h2><ul class=\"publications-list\"><li>Gryn\u2019ova G, Corminboeuf C (2016). <a href=\"https:\/\/doi.org\/10.1021\/acs.jpclett.6b02585\"><span class=\"publication-title\">Implications of Charge Penetration for Heteroatom-Containing Organic Semiconductors<\/span><\/a>, J. Phys. Chem. Lett. 7(24):5198-5204 <span style=\"color:#ddd; font-size:12px\">504<\/span><\/li><li>Pahnke K, Brandt J, Gryn&#8217;ova G, Lin CY, Altintas O, Schmidt FG, Lederer A, Coote ML, Barner-Kowollik C (2016). <a href=\"https:\/\/doi.org\/10.1002\/anie.201508531\"><span class=\"publication-title\">Entropy-Driven Selectivity for Chain Scission: Where Macromolecules Cleave<\/span><\/a>, Angew. Chem. Int. Ed. 55(4):1514-1518 <span style=\"color:#ddd; font-size:12px\">506<\/span><\/li><li>Lee R, Gryn&#8217;ova G, Ingold KU, Coote ML (2016). <a href=\"https:\/\/doi.org\/10.1039\/C6CP04670C\"><span class=\"publication-title\">Why Are sec-Alkylperoxyl Bimolecular Self-Reactions Orders of Magnitude Faster than the Analogous Reactions of tert-Alkylperoxyls? The Unanticipated Role of CH Hydrogen Bond Donation<\/span><\/a>, Phys. Chem. Chem. Phys. 18(34):23673-23679 <span style=\"color:#ddd; font-size:12px\">505<\/span><\/li><\/ul><h2 id=\"publication-year-2015\">2015<\/h2><ul class=\"publications-list\"><li>Gryn&#8217;ova G, Coote ML, Corminboeuf C (2015). <a href=\"https:\/\/doi.org\/10.1002\/wcms.1233\"><span class=\"publication-title\">Theory and Practice of Uncommon Molecular Electronic Configurations<\/span><\/a>, WIREs Comput Mol Sci 5(6):440-459 <span style=\"color:#ddd; font-size:12px\">507<\/span><\/li><li>Stoutenburg EG, Gryn\u2019ova G, Coote ML, Priefer R (2015). <a href=\"https:\/\/doi.org\/10.1016\/j.saa.2014.10.109\"><span class=\"publication-title\">Chemical Shift and Coupling Constant Analysis of Dibenzyloxy Disulfides<\/span><\/a>, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 136:1924-1931 <span style=\"color:#ddd; font-size:12px\">510<\/span><\/li><li>Marshall DL, Gryn&#8217;ova G, Coote ML, Barker PJ, Blanksby SJ (2015). <a href=\"https:\/\/doi.org\/10.1016\/j.ijms.2014.06.030\"><span class=\"publication-title\">Experimental Evidence for Competitive N-O and O-C Bond Homolysis in Gas-Phase Alkoxyamines<\/span><\/a>, International Journal of Mass Spectrometry 378:38-47 <span style=\"color:#ddd; font-size:12px\">511<\/span><\/li><li>Klinska M, Smith LM, Gryn&#8217;ova G, Banwell MG, Coote ML (2015). <a href=\"https:\/\/doi.org\/10.1039\/C5SC01307K\"><span class=\"publication-title\">Experimental Demonstration of pH-Dependent Electrostatic Catalysis of Radical Reactions<\/span><\/a>, Chem. Sci. 6(10):5623-5627 <span style=\"color:#ddd; font-size:12px\">508<\/span><\/li><li>Pahnke K, Brandt J, Gryn&#8217;ova G, Lindner P, Schweins R, Schmidt FG, Lederer A, Coote ML, Barner-Kowollik C (2015). <a href=\"https:\/\/doi.org\/10.1039\/C4SC02908A\"><span class=\"publication-title\">Entropy-Driven Chain Effects on Ligation Chemistry<\/span><\/a>, Chem. Sci. 6(2):1061-1074 <span style=\"color:#ddd; font-size:12px\">509<\/span><\/li><\/ul><h2 id=\"publication-year-2014\">2014<\/h2><ul class=\"publications-list\"><li>Chen R, Gryn\u2019ova G, Wu Y, Coote ML, Chung S (2014). <a href=\"https:\/\/doi.org\/10.1021\/bi5009408\"><span class=\"publication-title\">Mechanisms and Energetics of Potassium Channel Block by Local Anesthetics and Antifungal Agents<\/span><\/a>, Biochemistry 53(43):6786-6792 <span style=\"color:#ddd; font-size:12px\">512<\/span><\/li><li>Paine MR, Gryn&#8217;ova G, Coote ML, Barker PJ, Blanksby SJ (2014). <a href=\"https:\/\/doi.org\/10.1016\/j.polymdegradstab.2013.10.026\"><span class=\"publication-title\">Desorption Electrospray Ionisation Mass Spectrometry of Stabilised Polyesters Reveals Activation of Hindered Amine Light Stabilisers<\/span><\/a>, Polymer Degradation and Stability 99:223-232 <span style=\"color:#ddd; font-size:12px\">513<\/span><\/li><\/ul><h2 id=\"publication-year-2013\">2013<\/h2><ul class=\"publications-list\"><li>Gryn\u2019ova G, Coote ML (2013). <a href=\"https:\/\/doi.org\/10.1021\/ja404279f\"><span class=\"publication-title\">Origin and Scope of Long-Range Stabilizing Interactions and Associated SOMO\u2013HOMO Conversion in Distonic Radical Anions<\/span><\/a>, J. Am. Chem. Soc. 135(41):15392-15403 <span style=\"color:#ddd; font-size:12px\">514<\/span><\/li><li>Gryn&#8217;ova G, Marshall DL, Blanksby SJ, Coote ML (2013). <a href=\"https:\/\/doi.org\/10.1038\/nchem.1625\"><span class=\"publication-title\">Switching Radical Stability by pH-Induced Orbital Conversion<\/span><\/a>, Nature Chem 5(6):474-481 <span style=\"color:#ddd; font-size:12px\">516<\/span><\/li><li>Gryn&#8217;ova G, Lin CY, Coote ML (2013). <a href=\"https:\/\/doi.org\/10.1039\/C3PY00534H\"><span class=\"publication-title\">Which Side-Reactions Compromise Nitroxide Mediated Polymerization?<\/span><\/a>, Polym. Chem. 4(13):3744 <span style=\"color:#ddd; font-size:12px\">515<\/span><\/li><li>Gryn&#8217;ova G, Guliashvili T, Matyjaszewski K, Coote ML (2013). <a href=\"https:\/\/doi.org\/10.1071\/CH12452\"><span class=\"publication-title\">Computational Evaluation of the Sulfonyl Radical as a Universal Leaving Group for RAFT Polymerisation<\/span><\/a>, Aust. J. Chem. 66(3):308 <span style=\"color:#ddd; font-size:12px\">517<\/span><\/li><\/ul><h2 id=\"publication-year-2012\">2012<\/h2><ul class=\"publications-list\"><li>Filippov A, Chernikova E, Golubev V, Grynova G, Yeh C, L. M (2012). <a href=\"https:\/\/doi.org\/10.5772\/39142\"><span class=\"publication-title\">Use of Spin Trap Technique for Kinetic Investigation of Elementary Steps of RAFT-Polymerization<\/span><\/a>, Nitroxides &#8211; Theory, Experiment and Applications,InTech <span style=\"color:#ddd; font-size:12px\">526<\/span><\/li><li>Gryn\u2019ova G, Ingold KU, Coote ML (2012). <a href=\"https:\/\/doi.org\/10.1021\/ja3006379\"><span class=\"publication-title\">New Insights into the Mechanism of Amine\/Nitroxide Cycling during the Hindered Amine Light Stabilizer Inhibited Oxidative Degradation of Polymers<\/span><\/a>, J. Am. Chem. Soc. 134(31):12979-12988 <span style=\"color:#ddd; font-size:12px\">518<\/span><\/li><li>Gryn&#8217;ova G, Barakat JM, Blinco JP, Bottle SE, Coote ML (2012). <a href=\"https:\/\/doi.org\/10.1002\/chem.201103598\"><span class=\"publication-title\">Computational Design of Cyclic Nitroxides as Efficient Redox Mediators for Dye-Sensitized Solar Cells<\/span><\/a>, Chem. Eur. J. 18(24):7582-7593 <span style=\"color:#ddd; font-size:12px\">519<\/span><\/li><li>Abreu CMR, Mendon\u00e7a PV, Serra AC, Coelho JFJ, Popov AV, Gryn\u2019ova G, Coote ML, Guliashvili T (2012). <a href=\"https:\/\/doi.org\/10.1021\/ma300064j\"><span class=\"publication-title\">Reversible Addition\u2013Fragmentation Chain Transfer Polymerization of Vinyl Chloride<\/span><\/a>, Macromolecules 45(5):2200-2208 <span style=\"color:#ddd; font-size:12px\">520<\/span><\/li><\/ul><h2 id=\"publication-year-2011\">2011<\/h2><ul class=\"publications-list\"><li>Golubev VB, Filippov AN, Chernikova EV, Coote ML, Lin CY, Gryn\u2019ova G (2011). <a href=\"https:\/\/doi.org\/10.1134\/S1811238211040023\"><span class=\"publication-title\">The Use of Spin Traps for the Kinetic Investigation of Elementary Events of Pseudoliving Radical Reversible Addition-Fragmentation Chain-Transfer Polymerization<\/span><\/a>, Polym. Sci. Ser. C 53(1):14-26 <span style=\"color:#ddd; font-size:12px\">522<\/span><\/li><li>Kholod YA, Gryn\u2019ova G, Gorb L, Hill FC, Leszczynski J (2011). <a href=\"https:\/\/doi.org\/10.1016\/j.chemosphere.2010.12.065\"><span class=\"publication-title\">Evaluation of the Dependence of Aqueous Solubility of Nitro Compounds on Temperature and Salinity: A COSMO-RS Simulation<\/span><\/a>, Chemosphere 83(3):287-294 <span style=\"color:#ddd; font-size:12px\">524<\/span><\/li><li>Gryn&#8217;ova G, Hodgson JL, Coote ML (2011). <a href=\"https:\/\/doi.org\/10.1039\/C0OB00596G\"><span class=\"publication-title\">Revising the Mechanism of Polymer Autooxidation<\/span><\/a>, Org. Biomol. Chem. 9(2):480-490 <span style=\"color:#ddd; font-size:12px\">521<\/span><\/li><li>Marshall DL, Christian ML, Gryn&#8217;ova G, Coote ML, Barker PJ, Blanksby SJ (2011). <a href=\"https:\/\/doi.org\/10.1039\/C1OB05037K\"><span class=\"publication-title\">Oxidation of 4-Substituted TEMPO Derivatives Reveals Modifications at the 1- and 4-Positions<\/span><\/a>, Org. Biomol. Chem. 9(13):4936 <span style=\"color:#ddd; font-size:12px\">523<\/span><\/li><\/ul><h2 id=\"publication-year-2010\">2010<\/h2><ul class=\"publications-list\"><li>Hossain MA, Saeed MA, Gryn&#8217;ova G, Powell DR, Leszczynski J (2010). <a href=\"https:\/\/doi.org\/10.1039\/C0CE00162G\"><span class=\"publication-title\">Unusual Complexes of Trapped Methanol with Azacryptands<\/span><\/a>, CrystEngComm 12(12):4042 <span style=\"color:#ddd; font-size:12px\">525<\/span><\/li><\/ul>            <\/div>\n                                          <div class=\"hits-tabs--tab\">\n              <\/ul><h2 id=\"publication-year-2014\">2014<\/h2><ul class=\"publications-list\"><li>Gryn\u2019ova G, Coote ML (2014). <span class=\"publication-title\">Radical orbital switching<\/span>, Patent Application No. WO2014121327 A1 (left at PCT stage) <span style=\"color:#ddd; font-size:12px\">1127<\/span><\/li><\/ul>            <\/div>\n                  <\/div>\n      <\/div>\n\n  <\/div>\n","protected":false},"excerpt":{"rendered":"","protected":false},"author":107,"featured_media":40716,"parent":35174,"menu_order":4,"comment_status":"closed","ping_status":"closed","template":"page-templates\/group.php","meta":{"_acf_changed":false,"inline_featured_image":false,"footnotes":""},"hits-research-group":[1410],"class_list":["post-35178","page","type-page","status-publish","has-post-thumbnail","hentry","hits-research-group-computational-carbon-chemistry"],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v28.4 - 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