[{"publication":"ChemPhysChem","oa_version":"Published Version","month":"06","language":[{"iso":"eng"}],"keyword":["Physical and Theoretical Chemistry","Atomic and Molecular Physics","and Optics"],"date_published":"2016-06-17T00:00:00Z","type":"other_academic_publication","publication_identifier":{"issn":["1439-4235"],"eissn":["1439-7641"]},"oa":1,"main_file_link":[{"open_access":"1","url":"https://doi.org/10.1002/cphc.201600480"}],"status":"public","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","_id":"13388","author":[{"last_name":"Udayabhaskararao","first_name":"T.","full_name":"Udayabhaskararao, T."},{"full_name":"Kundu, Pintu K.","first_name":"Pintu K.","last_name":"Kundu"},{"full_name":"Ahrens, Johannes","last_name":"Ahrens","first_name":"Johannes"},{"id":"8e84690e-1e48-11ed-a02b-a1e6fb8bb53b","full_name":"Klajn, Rafal","last_name":"Klajn","first_name":"Rafal"}],"issue":"12","publication_status":"published","date_created":"2023-08-01T09:43:07Z","article_processing_charge":"No","title":"Inside cover: Reversible photoisomerization of spiropyran on the surfaces of Au25 nanoclusters (ChemPhysChem 12/2016)","intvolume":"        17","page":"1711-1711","quality_controlled":"1","publisher":"Wiley","date_updated":"2023-08-07T12:43:38Z","citation":{"ista":"Udayabhaskararao T, Kundu PK, Ahrens J, Klajn R. 2016. Inside cover: Reversible photoisomerization of spiropyran on the surfaces of Au25 nanoclusters (ChemPhysChem 12/2016), Wiley,p.","short":"T. Udayabhaskararao, P.K. Kundu, J. Ahrens, R. Klajn, Inside Cover: Reversible Photoisomerization of Spiropyran on the Surfaces of Au25 Nanoclusters (ChemPhysChem 12/2016), Wiley, 2016.","mla":"Udayabhaskararao, T., et al. “Inside Cover: Reversible Photoisomerization of Spiropyran on the Surfaces of Au25 Nanoclusters (ChemPhysChem 12/2016).” <i>ChemPhysChem</i>, vol. 17, no. 12, Wiley, 2016, pp. 1711–1711, doi:<a href=\"https://doi.org/10.1002/cphc.201600480\">10.1002/cphc.201600480</a>.","chicago":"Udayabhaskararao, T., Pintu K. Kundu, Johannes Ahrens, and Rafal Klajn. <i>Inside Cover: Reversible Photoisomerization of Spiropyran on the Surfaces of Au25 Nanoclusters (ChemPhysChem 12/2016)</i>. <i>ChemPhysChem</i>. Vol. 17. Wiley, 2016. <a href=\"https://doi.org/10.1002/cphc.201600480\">https://doi.org/10.1002/cphc.201600480</a>.","ieee":"T. Udayabhaskararao, P. K. Kundu, J. Ahrens, and R. Klajn, <i>Inside cover: Reversible photoisomerization of spiropyran on the surfaces of Au25 nanoclusters (ChemPhysChem 12/2016)</i>, vol. 17, no. 12. Wiley, 2016, pp. 1711–1711.","apa":"Udayabhaskararao, T., Kundu, P. K., Ahrens, J., &#38; Klajn, R. (2016). <i>Inside cover: Reversible photoisomerization of spiropyran on the surfaces of Au25 nanoclusters (ChemPhysChem 12/2016)</i>. <i>ChemPhysChem</i> (Vol. 17, pp. 1711–1711). Wiley. <a href=\"https://doi.org/10.1002/cphc.201600480\">https://doi.org/10.1002/cphc.201600480</a>","ama":"Udayabhaskararao T, Kundu PK, Ahrens J, Klajn R. <i>Inside Cover: Reversible Photoisomerization of Spiropyran on the Surfaces of Au25 Nanoclusters (ChemPhysChem 12/2016)</i>. Vol 17. Wiley; 2016:1711-1711. doi:<a href=\"https://doi.org/10.1002/cphc.201600480\">10.1002/cphc.201600480</a>"},"year":"2016","doi":"10.1002/cphc.201600480","day":"17","abstract":[{"text":"The Inside Cover picture illustrates the fluorescent properties of a gold nanocluster functionalized with several copies of a red-emitting merocyanine (image by Ella Marushchenko). The red fluorescence can be turned on and off reversibly by using an external stimulus.","lang":"eng"}],"volume":17,"extern":"1"},{"doi":"10.1002/cphc.201500897","day":"17","abstract":[{"text":"Au25 nanoclusters functionalized with a spiropyran molecular switch are synthesized via a ligand-exchange reaction at low temperature. The resulting nanoclusters are characterized by optical and NMR spectroscopies as well as by mass spectrometry. Spiropyran bound to nanoclusters isomerizes in a reversible fashion when exposed to UV and visible light, and its properties are similar to those of free spiropyran molecules in solution. The reversible photoisomerization entails the modulation of fluorescence as well as the light-controlled self-assembly of nanoclusters.","lang":"eng"}],"date_updated":"2023-08-07T12:46:46Z","year":"2016","citation":{"ama":"Udayabhaskararao T, Kundu PK, Ahrens J, Klajn R. Reversible photoisomerization of spiropyran on the surfaces of Au25 nanoclusters. <i>ChemPhysChem</i>. 2016;17(12):1805-1809. doi:<a href=\"https://doi.org/10.1002/cphc.201500897\">10.1002/cphc.201500897</a>","apa":"Udayabhaskararao, T., Kundu, P. K., Ahrens, J., &#38; Klajn, R. (2016). Reversible photoisomerization of spiropyran on the surfaces of Au25 nanoclusters. <i>ChemPhysChem</i>. Wiley. <a href=\"https://doi.org/10.1002/cphc.201500897\">https://doi.org/10.1002/cphc.201500897</a>","ieee":"T. Udayabhaskararao, P. K. Kundu, J. Ahrens, and R. Klajn, “Reversible photoisomerization of spiropyran on the surfaces of Au25 nanoclusters,” <i>ChemPhysChem</i>, vol. 17, no. 12. Wiley, pp. 1805–1809, 2016.","chicago":"Udayabhaskararao, T., Pintu K. Kundu, Johannes Ahrens, and Rafal Klajn. “Reversible Photoisomerization of Spiropyran on the Surfaces of Au25 Nanoclusters.” <i>ChemPhysChem</i>. Wiley, 2016. <a href=\"https://doi.org/10.1002/cphc.201500897\">https://doi.org/10.1002/cphc.201500897</a>.","short":"T. Udayabhaskararao, P.K. Kundu, J. Ahrens, R. Klajn, ChemPhysChem 17 (2016) 1805–1809.","mla":"Udayabhaskararao, T., et al. “Reversible Photoisomerization of Spiropyran on the Surfaces of Au25 Nanoclusters.” <i>ChemPhysChem</i>, vol. 17, no. 12, Wiley, 2016, pp. 1805–09, doi:<a href=\"https://doi.org/10.1002/cphc.201500897\">10.1002/cphc.201500897</a>.","ista":"Udayabhaskararao T, Kundu PK, Ahrens J, Klajn R. 2016. Reversible photoisomerization of spiropyran on the surfaces of Au25 nanoclusters. ChemPhysChem. 17(12), 1805–1809."},"external_id":{"pmid":["26593975"]},"volume":17,"extern":"1","publication_status":"published","date_created":"2023-08-01T09:43:18Z","article_processing_charge":"No","title":"Reversible photoisomerization of spiropyran on the surfaces of Au25 nanoclusters","intvolume":"        17","pmid":1,"_id":"13389","scopus_import":"1","author":[{"last_name":"Udayabhaskararao","first_name":"T.","full_name":"Udayabhaskararao, T."},{"full_name":"Kundu, Pintu K.","last_name":"Kundu","first_name":"Pintu K."},{"first_name":"Johannes","last_name":"Ahrens","full_name":"Ahrens, Johannes"},{"id":"8e84690e-1e48-11ed-a02b-a1e6fb8bb53b","full_name":"Klajn, Rafal","first_name":"Rafal","last_name":"Klajn"}],"issue":"12","publisher":"Wiley","article_type":"original","page":"1805-1809","quality_controlled":"1","publication_identifier":{"eissn":["1439-7641"],"issn":["1439-4235"]},"date_published":"2016-06-17T00:00:00Z","type":"journal_article","status":"public","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","oa_version":"None","month":"06","publication":"ChemPhysChem","language":[{"iso":"eng"}],"keyword":["Physical and Theoretical Chemistry","Atomic and Molecular Physics","and Optics"]},{"main_file_link":[{"open_access":"1","url":"https://arxiv.org/abs/1610.02320"}],"status":"public","user_id":"8b945eb4-e2f2-11eb-945a-df72226e66a9","publication_identifier":{"issn":["0021-9606"],"eissn":["1089-7690"]},"oa":1,"type":"journal_article","date_published":"2016-12-01T00:00:00Z","keyword":["physical and theoretical chemistry","general physics and astronomy"],"language":[{"iso":"eng"}],"oa_version":"Preprint","article_number":"211926","month":"12","publication":"The Journal of Chemical Physics","volume":145,"acknowledgement":"We acknowledge support from the Human Frontier Science Program and Emmanuel College (A.Š.), St John’s and Peterhouse Colleges (T.C.T.M.), the Swiss National Science Foundation (T.C.T.M.), the Biotechnology and Biological Sciences Research Council (T.P.J.K.), the Frances and Augustus Newman Foundation (T.P.J.K.), the European Research Council (T.C.T.M., T.P.J.K., and D.F.), and the Engineering and Physical Sciences Research Council (D.F.).","extern":"1","day":"01","doi":"10.1063/1.4965040","arxiv":1,"abstract":[{"text":"Nucleation processes are at the heart of a large number of phenomena, from cloud formation to protein crystallization. A recently emerging area where nucleation is highly relevant is the initiation of filamentous protein self-assembly, a process that has broad implications in many research areas ranging from medicine to nanotechnology. As such, spontaneous nucleation of protein fibrils has received much attention in recent years with many theoretical and experimental studies focusing on the underlying physical principles. In this paper we make a step forward in this direction and explore the early time behaviour of filamentous protein growth in the context of nucleation theory. We first provide an overview of the thermodynamics and kinetics of spontaneous nucleation of protein filaments in the presence of one relevant degree of freedom, namely the cluster size. In this case, we review how key kinetic observables, such as the reaction order of spontaneous nucleation, are directly related to the physical size of the critical nucleus. We then focus on the increasingly prominent case of filament nucleation that includes a conformational conversion of the nucleating building-block as an additional slow step in the nucleation process. Using computer simulations, we study the concentration dependence of the nucleation rate. We find that, under these circumstances, the reaction order of spontaneous nucleation with respect to the free monomer does no longer relate to the overall physical size of the nucleating aggregate but rather to the portion of the aggregate that actively participates in the conformational conversion. Our results thus provide a novel interpretation of the common kinetic descriptors of protein filament formation, including the reaction order of the nucleation step or the scaling exponent of lag times, and put into perspective current theoretical descriptions of protein aggregation.","lang":"eng"}],"year":"2016","citation":{"short":"A. Šarić, T.C.T. Michaels, A. Zaccone, T.P.J. Knowles, D. Frenkel, The Journal of Chemical Physics 145 (2016).","mla":"Šarić, Anđela, et al. “Kinetics of Spontaneous Filament Nucleation via Oligomers: Insights from Theory and Simulation.” <i>The Journal of Chemical Physics</i>, vol. 145, no. 21, 211926, American Institute of Physics, 2016, doi:<a href=\"https://doi.org/10.1063/1.4965040\">10.1063/1.4965040</a>.","ista":"Šarić A, Michaels TCT, Zaccone A, Knowles TPJ, Frenkel D. 2016. Kinetics of spontaneous filament nucleation via oligomers: Insights from theory and simulation. The Journal of Chemical Physics. 145(21), 211926.","apa":"Šarić, A., Michaels, T. C. T., Zaccone, A., Knowles, T. P. J., &#38; Frenkel, D. (2016). Kinetics of spontaneous filament nucleation via oligomers: Insights from theory and simulation. <i>The Journal of Chemical Physics</i>. American Institute of Physics. <a href=\"https://doi.org/10.1063/1.4965040\">https://doi.org/10.1063/1.4965040</a>","ama":"Šarić A, Michaels TCT, Zaccone A, Knowles TPJ, Frenkel D. Kinetics of spontaneous filament nucleation via oligomers: Insights from theory and simulation. <i>The Journal of Chemical Physics</i>. 2016;145(21). doi:<a href=\"https://doi.org/10.1063/1.4965040\">10.1063/1.4965040</a>","ieee":"A. Šarić, T. C. T. Michaels, A. Zaccone, T. P. J. Knowles, and D. Frenkel, “Kinetics of spontaneous filament nucleation via oligomers: Insights from theory and simulation,” <i>The Journal of Chemical Physics</i>, vol. 145, no. 21. American Institute of Physics, 2016.","chicago":"Šarić, Anđela, Thomas C. T. Michaels, Alessio Zaccone, Tuomas P. J. Knowles, and Daan Frenkel. “Kinetics of Spontaneous Filament Nucleation via Oligomers: Insights from Theory and Simulation.” <i>The Journal of Chemical Physics</i>. American Institute of Physics, 2016. <a href=\"https://doi.org/10.1063/1.4965040\">https://doi.org/10.1063/1.4965040</a>."},"date_updated":"2021-11-29T10:33:11Z","external_id":{"arxiv":["1610.02320"],"pmid":["28799382"]},"publisher":"American Institute of Physics","article_type":"original","quality_controlled":"1","article_processing_charge":"No","date_created":"2021-11-29T10:01:57Z","publication_status":"published","intvolume":"       145","title":"Kinetics of spontaneous filament nucleation via oligomers: Insights from theory and simulation","scopus_import":"1","pmid":1,"_id":"10376","issue":"21","author":[{"first_name":"Anđela","last_name":"Šarić","orcid":"0000-0002-7854-2139","full_name":"Šarić, Anđela","id":"bf63d406-f056-11eb-b41d-f263a6566d8b"},{"last_name":"Michaels","first_name":"Thomas C. T.","full_name":"Michaels, Thomas C. T."},{"last_name":"Zaccone","first_name":"Alessio","full_name":"Zaccone, Alessio"},{"full_name":"Knowles, Tuomas P. J.","first_name":"Tuomas P. J.","last_name":"Knowles"},{"full_name":"Frenkel, Daan","last_name":"Frenkel","first_name":"Daan"}]},{"status":"public","user_id":"8b945eb4-e2f2-11eb-945a-df72226e66a9","main_file_link":[{"open_access":"1","url":"https://arxiv.org/abs/1602.02734"}],"oa":1,"publication_identifier":{"issn":["0021-9606"],"eissn":["1089-7690"]},"type":"journal_article","date_published":"2016-06-10T00:00:00Z","keyword":["physical and theoretical chemistry","general physics and astronomy"],"language":[{"iso":"eng"}],"article_number":"224102","month":"06","oa_version":"Preprint","publication":"The Journal of Chemical Physics","extern":"1","volume":144,"acknowledgement":"The authors should like to dedicate this paper to the memory of Simon de Leeuw, who was a pioneer in the calculation of Coulomb effects in simulations. P.W. would like to thank the Austrian Academy of Sciences for financial support through a DOC Fellowship, and for covering the travel expenses for the CECAM workshop in Zaragoza in May 2015, where these results were first presented. P.W. would also like to thank Chao Zhang for pointing out the equivalence of the two expressions for the electric field discussed in Sec. VI D, Michiel Sprik for emphasising the importance of the quadrupole contribution in experimental studies of interfacial systems, as well as Aleks Reinhardt and other members of the Frenkel and Dellago groups for their advice. We further acknowledge support from the Federation of Austrian Industry (IV) Carinthia (P.W.), the University of Zagreb and Erasmus SMP (D. Fijan), the Human Frontier Science Program and Emmanuel College (A.Š.), the Austrian Science Fund FWF within the SFB Vicom project F41 (C.D.), and the Engineering and Physical Sciences Research Council Programme Grant No. EP/I001352/1 (D.F.). Additional data related to this publication are available at the University of Cambridge data repository (http://dx.doi.org/10.17863/CAM.118).","abstract":[{"lang":"eng","text":"Using non-equilibrium molecular dynamics simulations, it has been recently demonstrated that water molecules align in response to an imposed temperature gradient, resulting in an effective electric field. Here, we investigate how thermally induced fields depend on the underlying treatment of long-ranged interactions. For the short-ranged Wolf method and Ewald summation, we find the peak strength of the field to range between 2 × 107 and 5 × 107 V/m for a temperature gradient of 5.2 K/Å. Our value for the Wolf method is therefore an order of magnitude lower than the literature value [J. A. Armstrong and F. Bresme, J. Chem. Phys. 139, 014504 (2013); J. Armstrong et al., J. Chem. Phys. 143, 036101 (2015)]. We show that this discrepancy can be traced back to the use of an incorrect kernel in the calculation of the electrostatic field. More seriously, we find that the Wolf method fails to predict correct molecular orientations, resulting in dipole densities with opposite sign to those computed using Ewald summation. By considering two different multipole expansions, we show that, for inhomogeneous polarisations, the quadrupole contribution can be significant and even outweigh the dipole contribution to the field. Finally, we propose a more accurate way of calculating the electrostatic potential and the field. In particular, we show that averaging the microscopic field analytically to obtain the macroscopic Maxwell field reduces the error bars by up to an order of magnitude. As a consequence, the simulation times required to reach a given statistical accuracy decrease by up to two orders of magnitude."}],"day":"10","doi":"10.1063/1.4953036","arxiv":1,"external_id":{"arxiv":["1602.02734"],"pmid":["27305991"]},"citation":{"chicago":"Wirnsberger, P., D. Fijan, Anđela Šarić, M. Neumann, C. Dellago, and D. Frenkel. “Non-Equilibrium Simulations of Thermally Induced Electric Fields in Water.” <i>The Journal of Chemical Physics</i>. American Institute of Physics, 2016. <a href=\"https://doi.org/10.1063/1.4953036\">https://doi.org/10.1063/1.4953036</a>.","ieee":"P. Wirnsberger, D. Fijan, A. Šarić, M. Neumann, C. Dellago, and D. Frenkel, “Non-equilibrium simulations of thermally induced electric fields in water,” <i>The Journal of Chemical Physics</i>, vol. 144, no. 22. American Institute of Physics, 2016.","apa":"Wirnsberger, P., Fijan, D., Šarić, A., Neumann, M., Dellago, C., &#38; Frenkel, D. (2016). Non-equilibrium simulations of thermally induced electric fields in water. <i>The Journal of Chemical Physics</i>. American Institute of Physics. <a href=\"https://doi.org/10.1063/1.4953036\">https://doi.org/10.1063/1.4953036</a>","ama":"Wirnsberger P, Fijan D, Šarić A, Neumann M, Dellago C, Frenkel D. Non-equilibrium simulations of thermally induced electric fields in water. <i>The Journal of Chemical Physics</i>. 2016;144(22). doi:<a href=\"https://doi.org/10.1063/1.4953036\">10.1063/1.4953036</a>","ista":"Wirnsberger P, Fijan D, Šarić A, Neumann M, Dellago C, Frenkel D. 2016. Non-equilibrium simulations of thermally induced electric fields in water. The Journal of Chemical Physics. 144(22), 224102.","short":"P. Wirnsberger, D. Fijan, A. Šarić, M. Neumann, C. Dellago, D. Frenkel, The Journal of Chemical Physics 144 (2016).","mla":"Wirnsberger, P., et al. “Non-Equilibrium Simulations of Thermally Induced Electric Fields in Water.” <i>The Journal of Chemical Physics</i>, vol. 144, no. 22, 224102, American Institute of Physics, 2016, doi:<a href=\"https://doi.org/10.1063/1.4953036\">10.1063/1.4953036</a>."},"year":"2016","date_updated":"2021-11-29T13:09:08Z","article_type":"original","publisher":"American Institute of Physics","quality_controlled":"1","intvolume":"       144","title":"Non-equilibrium simulations of thermally induced electric fields in water","date_created":"2021-11-29T11:08:52Z","article_processing_charge":"No","publication_status":"published","issue":"22","author":[{"full_name":"Wirnsberger, P.","first_name":"P.","last_name":"Wirnsberger"},{"first_name":"D.","last_name":"Fijan","full_name":"Fijan, D."},{"last_name":"Šarić","first_name":"Anđela","full_name":"Šarić, Anđela","orcid":"0000-0002-7854-2139","id":"bf63d406-f056-11eb-b41d-f263a6566d8b"},{"last_name":"Neumann","first_name":"M.","full_name":"Neumann, M."},{"full_name":"Dellago, C.","last_name":"Dellago","first_name":"C."},{"last_name":"Frenkel","first_name":"D.","full_name":"Frenkel, D."}],"scopus_import":"1","pmid":1,"_id":"10380"},{"date_published":"2015-01-02T00:00:00Z","type":"journal_article","oa":1,"publication_identifier":{"issn":["1359-6640"],"eissn":["1364-5498"]},"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","status":"public","main_file_link":[{"open_access":"1","url":"https://doi.org/10.1039/C4FD00265B"}],"publication":"Faraday Discussions","month":"01","oa_version":"Published Version","language":[{"iso":"eng"}],"keyword":["Physical and Theoretical Chemistry"],"external_id":{"pmid":["25920522"]},"date_updated":"2023-08-07T13:06:23Z","citation":{"ieee":"G. Singh <i>et al.</i>, “Magnetic field-induced self-assembly of iron oxide nanocubes,” <i>Faraday Discussions</i>, vol. 181. Royal Society of Chemistry, pp. 403–421, 2015.","chicago":"Singh, Gurvinder, Henry Chan, T. Udayabhaskararao, Elijah Gelman, Davide Peddis, Artem Baskin, Gregory Leitus, Petr Král, and Rafal Klajn. “Magnetic Field-Induced Self-Assembly of Iron Oxide Nanocubes.” <i>Faraday Discussions</i>. Royal Society of Chemistry, 2015. <a href=\"https://doi.org/10.1039/c4fd00265b\">https://doi.org/10.1039/c4fd00265b</a>.","apa":"Singh, G., Chan, H., Udayabhaskararao, T., Gelman, E., Peddis, D., Baskin, A., … Klajn, R. (2015). Magnetic field-induced self-assembly of iron oxide nanocubes. <i>Faraday Discussions</i>. Royal Society of Chemistry. <a href=\"https://doi.org/10.1039/c4fd00265b\">https://doi.org/10.1039/c4fd00265b</a>","ama":"Singh G, Chan H, Udayabhaskararao T, et al. Magnetic field-induced self-assembly of iron oxide nanocubes. <i>Faraday Discussions</i>. 2015;181:403-421. doi:<a href=\"https://doi.org/10.1039/c4fd00265b\">10.1039/c4fd00265b</a>","ista":"Singh G, Chan H, Udayabhaskararao T, Gelman E, Peddis D, Baskin A, Leitus G, Král P, Klajn R. 2015. Magnetic field-induced self-assembly of iron oxide nanocubes. Faraday Discussions. 181, 403–421.","short":"G. Singh, H. Chan, T. Udayabhaskararao, E. Gelman, D. Peddis, A. Baskin, G. Leitus, P. Král, R. Klajn, Faraday Discussions 181 (2015) 403–421.","mla":"Singh, Gurvinder, et al. “Magnetic Field-Induced Self-Assembly of Iron Oxide Nanocubes.” <i>Faraday Discussions</i>, vol. 181, Royal Society of Chemistry, 2015, pp. 403–21, doi:<a href=\"https://doi.org/10.1039/c4fd00265b\">10.1039/c4fd00265b</a>."},"year":"2015","abstract":[{"text":"Self-assembly of inorganic nanoparticles has been studied extensively for particles having different sizes and compositions. However, relatively little attention has been devoted to how the shape and surface chemistry of magnetic nanoparticles affects their self-assembly properties. Here, we undertook a combined experiment–theory study aimed at better understanding of the self-assembly of cubic magnetite (Fe3O4) particles. We demonstrated that, depending on the experimental parameters, such as the direction of the magnetic field and nanoparticle density, a variety of superstructures can be obtained, including one-dimensional filaments and helices, as well as C-shaped assemblies described here for the first time. Furthermore, we functionalized the surfaces of the magnetic nanocubes with light-sensitive ligands. Using these modified nanoparticles, we were able to achieve orthogonal control of self-assembly using a magnetic field and light.","lang":"eng"}],"doi":"10.1039/c4fd00265b","day":"02","extern":"1","volume":181,"author":[{"first_name":"Gurvinder","last_name":"Singh","full_name":"Singh, Gurvinder"},{"first_name":"Henry","last_name":"Chan","full_name":"Chan, Henry"},{"full_name":"Udayabhaskararao, T.","first_name":"T.","last_name":"Udayabhaskararao"},{"full_name":"Gelman, Elijah","last_name":"Gelman","first_name":"Elijah"},{"last_name":"Peddis","first_name":"Davide","full_name":"Peddis, Davide"},{"first_name":"Artem","last_name":"Baskin","full_name":"Baskin, Artem"},{"full_name":"Leitus, Gregory","first_name":"Gregory","last_name":"Leitus"},{"full_name":"Král, Petr","first_name":"Petr","last_name":"Král"},{"id":"8e84690e-1e48-11ed-a02b-a1e6fb8bb53b","last_name":"Klajn","first_name":"Rafal","full_name":"Klajn, Rafal"}],"_id":"13397","pmid":1,"scopus_import":"1","title":"Magnetic field-induced self-assembly of iron oxide nanocubes","intvolume":"       181","publication_status":"published","article_processing_charge":"No","date_created":"2023-08-01T09:45:17Z","page":"403-421","quality_controlled":"1","article_type":"original","publisher":"Royal Society of Chemistry"},{"extern":"1","volume":181,"day":"07","doi":"10.1039/c5fd90041g","external_id":{"pmid":["26149295"]},"year":"2015","citation":{"ista":"Sun Y, Scarabelli L, Kotov N, Tebbe M, Lin X-M, Brullot W, Isa L, Schurtenberger P, Moehwald H, Fedin I, Velev O, Faivre D, Sorensen C, Perzynski R, Chanana M, Li Z, Bresme F, Král P, Firlar E, Schiffrin D, Souza Junior JB, Fery A, Shevchenko E, Tarhan O, Alivisatos AP, Disch S, Klajn R, Ghosh S. 2015. Field-assisted self-assembly process: General discussion. Faraday Discussions. 181, 463–479.","short":"Y. Sun, L. Scarabelli, N. Kotov, M. Tebbe, X.-M. Lin, W. Brullot, L. Isa, P. Schurtenberger, H. Moehwald, I. Fedin, O. Velev, D. Faivre, C. Sorensen, R. Perzynski, M. Chanana, Z. Li, F. Bresme, P. Král, E. Firlar, D. Schiffrin, J.B. Souza Junior, A. Fery, E. Shevchenko, O. Tarhan, A.P. Alivisatos, S. Disch, R. Klajn, S. Ghosh, Faraday Discussions 181 (2015) 463–479.","mla":"Sun, Yugang, et al. “Field-Assisted Self-Assembly Process: General Discussion.” <i>Faraday Discussions</i>, vol. 181, Royal Society of Chemistry, 2015, pp. 463–79, doi:<a href=\"https://doi.org/10.1039/c5fd90041g\">10.1039/c5fd90041g</a>.","chicago":"Sun, Yugang, Leonardo Scarabelli, Nicholas Kotov, Moritz Tebbe, Xiao-Min Lin, Ward Brullot, Lucio Isa, et al. “Field-Assisted Self-Assembly Process: General Discussion.” <i>Faraday Discussions</i>. Royal Society of Chemistry, 2015. <a href=\"https://doi.org/10.1039/c5fd90041g\">https://doi.org/10.1039/c5fd90041g</a>.","ieee":"Y. Sun <i>et al.</i>, “Field-assisted self-assembly process: General discussion,” <i>Faraday Discussions</i>, vol. 181. Royal Society of Chemistry, pp. 463–479, 2015.","apa":"Sun, Y., Scarabelli, L., Kotov, N., Tebbe, M., Lin, X.-M., Brullot, W., … Ghosh, S. (2015). Field-assisted self-assembly process: General discussion. <i>Faraday Discussions</i>. Royal Society of Chemistry. <a href=\"https://doi.org/10.1039/c5fd90041g\">https://doi.org/10.1039/c5fd90041g</a>","ama":"Sun Y, Scarabelli L, Kotov N, et al. Field-assisted self-assembly process: General discussion. <i>Faraday Discussions</i>. 2015;181:463-479. doi:<a href=\"https://doi.org/10.1039/c5fd90041g\">10.1039/c5fd90041g</a>"},"date_updated":"2023-08-08T07:16:20Z","article_type":"letter_note","publisher":"Royal Society of Chemistry","quality_controlled":"1","page":"463-479","intvolume":"       181","title":"Field-assisted self-assembly process: General discussion","article_processing_charge":"No","date_created":"2023-08-01T09:45:29Z","publication_status":"published","author":[{"last_name":"Sun","first_name":"Yugang","full_name":"Sun, Yugang"},{"full_name":"Scarabelli, Leonardo","last_name":"Scarabelli","first_name":"Leonardo"},{"last_name":"Kotov","first_name":"Nicholas","full_name":"Kotov, Nicholas"},{"first_name":"Moritz","last_name":"Tebbe","full_name":"Tebbe, Moritz"},{"full_name":"Lin, Xiao-Min","first_name":"Xiao-Min","last_name":"Lin"},{"last_name":"Brullot","first_name":"Ward","full_name":"Brullot, Ward"},{"full_name":"Isa, Lucio","first_name":"Lucio","last_name":"Isa"},{"full_name":"Schurtenberger, Peter","last_name":"Schurtenberger","first_name":"Peter"},{"full_name":"Moehwald, Helmuth","last_name":"Moehwald","first_name":"Helmuth"},{"full_name":"Fedin, Igor","first_name":"Igor","last_name":"Fedin"},{"first_name":"Orlin","last_name":"Velev","full_name":"Velev, Orlin"},{"full_name":"Faivre, Damien","first_name":"Damien","last_name":"Faivre"},{"first_name":"Christopher","last_name":"Sorensen","full_name":"Sorensen, Christopher"},{"first_name":"Régine","last_name":"Perzynski","full_name":"Perzynski, Régine"},{"full_name":"Chanana, Munish","first_name":"Munish","last_name":"Chanana"},{"last_name":"Li","first_name":"Zhihai","full_name":"Li, Zhihai"},{"full_name":"Bresme, Fernando","last_name":"Bresme","first_name":"Fernando"},{"first_name":"Petr","last_name":"Král","full_name":"Král, Petr"},{"first_name":"Emre","last_name":"Firlar","full_name":"Firlar, Emre"},{"full_name":"Schiffrin, David","first_name":"David","last_name":"Schiffrin"},{"full_name":"Souza Junior, Joao Batista","last_name":"Souza Junior","first_name":"Joao Batista"},{"full_name":"Fery, Andreas","last_name":"Fery","first_name":"Andreas"},{"full_name":"Shevchenko, Elena","last_name":"Shevchenko","first_name":"Elena"},{"full_name":"Tarhan, Ozgur","first_name":"Ozgur","last_name":"Tarhan"},{"full_name":"Alivisatos, Armand Paul","last_name":"Alivisatos","first_name":"Armand Paul"},{"first_name":"Sabrina","last_name":"Disch","full_name":"Disch, Sabrina"},{"full_name":"Klajn, Rafal","first_name":"Rafal","last_name":"Klajn","id":"8e84690e-1e48-11ed-a02b-a1e6fb8bb53b"},{"full_name":"Ghosh, Suvojit","last_name":"Ghosh","first_name":"Suvojit"}],"scopus_import":"1","_id":"13398","pmid":1,"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","status":"public","publication_identifier":{"eissn":["1364-5498"],"issn":["1359-6640"]},"type":"journal_article","date_published":"2015-07-07T00:00:00Z","keyword":["Physical and Theoretical Chemistry"],"language":[{"iso":"eng"}],"month":"07","oa_version":"None","publication":"Faraday Discussions"},{"month":"04","oa_version":"None","publication":"Faraday Discussions","language":[{"iso":"eng"}],"keyword":["Physical and Theoretical Chemistry"],"publication_identifier":{"issn":["1359-6640"],"eissn":["1364-5498"]},"date_published":"2014-04-14T00:00:00Z","type":"journal_article","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","status":"public","title":"The sensitivities of high-harmonic generation and strong-field ionization to coupled electronic and nuclear dynamics","intvolume":"       171","publication_status":"published","article_processing_charge":"No","date_created":"2023-08-10T06:38:19Z","author":[{"id":"71b4d059-2a03-11ee-914d-dfa3beed6530","full_name":"Baykusheva, Denitsa Rangelova","last_name":"Baykusheva","first_name":"Denitsa Rangelova"},{"first_name":"Peter M.","last_name":"Kraus","full_name":"Kraus, Peter M."},{"full_name":"Zhang, Song Bin","first_name":"Song Bin","last_name":"Zhang"},{"full_name":"Rohringer, Nina","first_name":"Nina","last_name":"Rohringer"},{"full_name":"Wörner, Hans Jakob","last_name":"Wörner","first_name":"Hans Jakob"}],"_id":"14018","pmid":1,"scopus_import":"1","article_type":"original","publisher":"Royal Society of Chemistry","page":"113-132","quality_controlled":"1","abstract":[{"lang":"eng","text":"The sensitivities of high-harmonic generation (HHG) and strong-field ionization (SFI) to coupled electronic and nuclear dynamics are studied, using the nitric oxide (NO) molecule as an example. A coherent superposition of electronic and rotational states of NO is prepared by impulsive stimulated Raman scattering and probed by simultaneous detection of HHG and SFI yields. We observe a fourfold higher sensitivity of high-harmonic generation to electronic dynamics and attribute it to the presence of inelastic quantum paths connecting coherently related electronic states [Kraus et al., Phys. Rev. Lett.111, 243005 (2013)]. Whereas different harmonic orders display very different sensitivities to rotational or electronic dynamics, strong-field ionization is found to be most sensitive to electronic motion. We introduce a general theoretical formalism for high-harmonic generation from coupled nuclear-electronic wave packets. We show that the unequal sensitivities of different harmonic orders to electronic or rotational dynamics result from the angle dependence of the photorecombination matrix elements which encode several autoionizing and shape resonances in the photoionization continuum of NO. We further study the dependence of rotational and electronic coherences on the intensity of the excitation pulse and support the observations with calculations."}],"doi":"10.1039/c4fd00018h","day":"14","external_id":{"pmid":["25415558"]},"date_updated":"2023-08-22T08:58:12Z","year":"2014","citation":{"ista":"Baykusheva DR, Kraus PM, Zhang SB, Rohringer N, Wörner HJ. 2014. The sensitivities of high-harmonic generation and strong-field ionization to coupled electronic and nuclear dynamics. Faraday Discussions. 171, 113–132.","short":"D.R. Baykusheva, P.M. Kraus, S.B. Zhang, N. Rohringer, H.J. Wörner, Faraday Discussions 171 (2014) 113–132.","mla":"Baykusheva, Denitsa Rangelova, et al. “The Sensitivities of High-Harmonic Generation and Strong-Field Ionization to Coupled Electronic and Nuclear Dynamics.” <i>Faraday Discussions</i>, vol. 171, Royal Society of Chemistry, 2014, pp. 113–32, doi:<a href=\"https://doi.org/10.1039/c4fd00018h\">10.1039/c4fd00018h</a>.","chicago":"Baykusheva, Denitsa Rangelova, Peter M. Kraus, Song Bin Zhang, Nina Rohringer, and Hans Jakob Wörner. “The Sensitivities of High-Harmonic Generation and Strong-Field Ionization to Coupled Electronic and Nuclear Dynamics.” <i>Faraday Discussions</i>. Royal Society of Chemistry, 2014. <a href=\"https://doi.org/10.1039/c4fd00018h\">https://doi.org/10.1039/c4fd00018h</a>.","ieee":"D. R. Baykusheva, P. M. Kraus, S. B. Zhang, N. Rohringer, and H. J. Wörner, “The sensitivities of high-harmonic generation and strong-field ionization to coupled electronic and nuclear dynamics,” <i>Faraday Discussions</i>, vol. 171. Royal Society of Chemistry, pp. 113–132, 2014.","ama":"Baykusheva DR, Kraus PM, Zhang SB, Rohringer N, Wörner HJ. The sensitivities of high-harmonic generation and strong-field ionization to coupled electronic and nuclear dynamics. <i>Faraday Discussions</i>. 2014;171:113-132. doi:<a href=\"https://doi.org/10.1039/c4fd00018h\">10.1039/c4fd00018h</a>","apa":"Baykusheva, D. R., Kraus, P. M., Zhang, S. B., Rohringer, N., &#38; Wörner, H. J. (2014). The sensitivities of high-harmonic generation and strong-field ionization to coupled electronic and nuclear dynamics. <i>Faraday Discussions</i>. Royal Society of Chemistry. <a href=\"https://doi.org/10.1039/c4fd00018h\">https://doi.org/10.1039/c4fd00018h</a>"},"extern":"1","volume":171},{"author":[{"first_name":"K.","last_name":"Vasilatou","full_name":"Vasilatou, K."},{"first_name":"J. M.","last_name":"Michaud","full_name":"Michaud, J. M."},{"last_name":"Baykusheva","first_name":"Denitsa Rangelova","full_name":"Baykusheva, Denitsa Rangelova","id":"71b4d059-2a03-11ee-914d-dfa3beed6530"},{"last_name":"Grassi","first_name":"G.","full_name":"Grassi, G."},{"last_name":"Merkt","first_name":"F.","full_name":"Merkt, F."}],"issue":"6","_id":"14019","pmid":1,"scopus_import":"1","title":"The cyclopropene radical cation: Rovibrational level structure at low energies from high-resolution photoelectron spectra","intvolume":"       141","publication_status":"published","article_processing_charge":"No","date_created":"2023-08-10T06:38:30Z","quality_controlled":"1","article_type":"original","publisher":"AIP Publishing","external_id":{"pmid":["25134581"]},"date_updated":"2023-08-22T09:01:31Z","citation":{"mla":"Vasilatou, K., et al. “The Cyclopropene Radical Cation: Rovibrational Level Structure at Low Energies from High-Resolution Photoelectron Spectra.” <i>The Journal of Chemical Physics</i>, vol. 141, no. 6, 064317, AIP Publishing, 2014, doi:<a href=\"https://doi.org/10.1063/1.4890744\">10.1063/1.4890744</a>.","short":"K. Vasilatou, J.M. Michaud, D.R. Baykusheva, G. Grassi, F. Merkt, The Journal of Chemical Physics 141 (2014).","ista":"Vasilatou K, Michaud JM, Baykusheva DR, Grassi G, Merkt F. 2014. The cyclopropene radical cation: Rovibrational level structure at low energies from high-resolution photoelectron spectra. The Journal of Chemical Physics. 141(6), 064317.","apa":"Vasilatou, K., Michaud, J. M., Baykusheva, D. R., Grassi, G., &#38; Merkt, F. (2014). The cyclopropene radical cation: Rovibrational level structure at low energies from high-resolution photoelectron spectra. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/1.4890744\">https://doi.org/10.1063/1.4890744</a>","ama":"Vasilatou K, Michaud JM, Baykusheva DR, Grassi G, Merkt F. The cyclopropene radical cation: Rovibrational level structure at low energies from high-resolution photoelectron spectra. <i>The Journal of Chemical Physics</i>. 2014;141(6). doi:<a href=\"https://doi.org/10.1063/1.4890744\">10.1063/1.4890744</a>","chicago":"Vasilatou, K., J. M. Michaud, Denitsa Rangelova Baykusheva, G. Grassi, and F. Merkt. “The Cyclopropene Radical Cation: Rovibrational Level Structure at Low Energies from High-Resolution Photoelectron Spectra.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2014. <a href=\"https://doi.org/10.1063/1.4890744\">https://doi.org/10.1063/1.4890744</a>.","ieee":"K. Vasilatou, J. M. Michaud, D. R. Baykusheva, G. Grassi, and F. Merkt, “The cyclopropene radical cation: Rovibrational level structure at low energies from high-resolution photoelectron spectra,” <i>The Journal of Chemical Physics</i>, vol. 141, no. 6. AIP Publishing, 2014."},"year":"2014","abstract":[{"text":"The cyclopropene radical cation (c-C3H₄⁺) is an important but poorly characterized three-membered-ring hydrocarbon. We report on a measurement of the high-resolution photoelectron and photoionization spectra of cyclopropene and several deuterated isotopomers, from which we have determined the rovibrational energy level structure of the X⁺ (2)B2 ground electronic state of c-C3H₄⁺ at low energies for the first time. The synthesis of the partially deuterated isotopomers always resulted in mixtures of several isotopomers, differing in their number of D atoms and in the location of these atoms, so that the photoelectron spectra of deuterated samples are superpositions of the spectra of several isotopomers. The rotationally resolved spectra indicate a C(2v)-symmetric R0 structure for the ground electronic state of c-C3H₄⁺. Two vibrational modes of c-C3H₄⁺ are found to have vibrational wave numbers below 300 cm(-1), which is surprising for such a small cyclic hydrocarbon. The analysis of the isotopic shifts of the vibrational levels enabled the assignment of the lowest-frequency mode (fundamental wave number of ≈110 cm(-1) in c-C3H₄⁺) to the CH2 torsional mode (ν₈⁺, A2 symmetry) and of the second-lowest-frequency mode (≈210 cm(-1) in c-C3H₄⁺) to a mode combining a CH out-of-plane with a CH2 rocking motion (ν₁₅⁺, B2 symmetry). The potential energy along the CH2 torsional coordinate is flat near the equilibrium structure and leads to a pronounced anharmonicity.","lang":"eng"}],"doi":"10.1063/1.4890744","day":"14","extern":"1","volume":141,"publication":"The Journal of Chemical Physics","month":"08","article_number":"064317","oa_version":"None","language":[{"iso":"eng"}],"keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"date_published":"2014-08-14T00:00:00Z","type":"journal_article","publication_identifier":{"eissn":["1089-7690"],"issn":["0021-9606"]},"status":"public","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87"},{"abstract":[{"lang":"eng","text":"Adding a new dimension: 4D or 3D proton‐detected spectra of perdeuterated protein samples with 1H labelled amides and methyl groups permit collecting unambiguous distance restraints with high sensitivity and determining protein structure by solid‐state NMR (see picture)."}],"day":"15","publication_identifier":{"issn":["1439-4235"]},"doi":"10.1002/cphc.201100062","type":"journal_article","date_published":"2011-02-15T00:00:00Z","year":"2011","citation":{"ista":"Huber M, Hiller S, Schanda P, Ernst M, Böckmann A, Verel R, Meier BH. 2011. A proton-detected 4D solid-state NMR experiment for protein structure determination. ChemPhysChem. 12(5), 915–918.","short":"M. Huber, S. Hiller, P. Schanda, M. Ernst, A. Böckmann, R. Verel, B.H. Meier, ChemPhysChem 12 (2011) 915–918.","mla":"Huber, Matthias, et al. “A Proton-Detected 4D Solid-State NMR Experiment for Protein Structure Determination.” <i>ChemPhysChem</i>, vol. 12, no. 5, Wiley, 2011, pp. 915–18, doi:<a href=\"https://doi.org/10.1002/cphc.201100062\">10.1002/cphc.201100062</a>.","chicago":"Huber, Matthias, Sebastian Hiller, Paul Schanda, Matthias Ernst, Anja Böckmann, René Verel, and Beat H. Meier. “A Proton-Detected 4D Solid-State NMR Experiment for Protein Structure Determination.” <i>ChemPhysChem</i>. Wiley, 2011. <a href=\"https://doi.org/10.1002/cphc.201100062\">https://doi.org/10.1002/cphc.201100062</a>.","ieee":"M. Huber <i>et al.</i>, “A proton-detected 4D solid-state NMR experiment for protein structure determination,” <i>ChemPhysChem</i>, vol. 12, no. 5. Wiley, pp. 915–918, 2011.","apa":"Huber, M., Hiller, S., Schanda, P., Ernst, M., Böckmann, A., Verel, R., &#38; Meier, B. H. (2011). A proton-detected 4D solid-state NMR experiment for protein structure determination. <i>ChemPhysChem</i>. Wiley. <a href=\"https://doi.org/10.1002/cphc.201100062\">https://doi.org/10.1002/cphc.201100062</a>","ama":"Huber M, Hiller S, Schanda P, et al. A proton-detected 4D solid-state NMR experiment for protein structure determination. <i>ChemPhysChem</i>. 2011;12(5):915-918. doi:<a href=\"https://doi.org/10.1002/cphc.201100062\">10.1002/cphc.201100062</a>"},"date_updated":"2021-01-12T08:19:30Z","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","status":"public","extern":"1","volume":12,"intvolume":"        12","month":"02","title":"A proton-detected 4D solid-state NMR experiment for protein structure determination","date_created":"2020-09-18T10:10:56Z","article_processing_charge":"No","oa_version":"None","publication_status":"published","issue":"5","author":[{"full_name":"Huber, Matthias","last_name":"Huber","first_name":"Matthias"},{"full_name":"Hiller, Sebastian","last_name":"Hiller","first_name":"Sebastian"},{"orcid":"0000-0002-9350-7606","full_name":"Schanda, Paul","first_name":"Paul","last_name":"Schanda","id":"7B541462-FAF6-11E9-A490-E8DFE5697425"},{"full_name":"Ernst, Matthias","last_name":"Ernst","first_name":"Matthias"},{"full_name":"Böckmann, Anja","last_name":"Böckmann","first_name":"Anja"},{"first_name":"René","last_name":"Verel","full_name":"Verel, René"},{"first_name":"Beat H.","last_name":"Meier","full_name":"Meier, Beat H."}],"publication":"ChemPhysChem","_id":"8470","article_type":"original","publisher":"Wiley","keyword":["Physical and Theoretical Chemistry","Atomic and Molecular Physics","and Optics"],"language":[{"iso":"eng"}],"quality_controlled":"1","page":"915-918"},{"keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"language":[{"iso":"eng"}],"publication":"Physical Chemistry Chemical Physics","month":"03","oa_version":"None","status":"public","user_id":"8b945eb4-e2f2-11eb-945a-df72226e66a9","main_file_link":[{"url":"https://europepmc.org/article/med/20428547"}],"type":"journal_article","date_published":"2010-03-16T00:00:00Z","publication_identifier":{"issn":["1463-9076","1463-9084"]},"quality_controlled":"1","page":"4678-4685","article_type":"original","publisher":"Royal Society of Chemistry ","issue":"18","author":[{"id":"bf63d406-f056-11eb-b41d-f263a6566d8b","first_name":"Anđela","last_name":"Šarić","orcid":"0000-0002-7854-2139","full_name":"Šarić, Anđela"},{"full_name":"Hrenar, T.","first_name":"T.","last_name":"Hrenar"},{"full_name":"Mališ, M.","first_name":"M.","last_name":"Mališ"},{"first_name":"N.","last_name":"Došlić","full_name":"Došlić, N."}],"_id":"10128","pmid":1,"intvolume":"        12","title":"Quantum mechanical study of secondary structure formation in protected dipeptides","date_created":"2021-10-12T08:44:34Z","article_processing_charge":"No","publication_status":"published","extern":"1","volume":12,"acknowledgement":"This work has been supported by the MZOŠ projects 098-0352851-2921 and 119-1191342-2959.","external_id":{"pmid":["20428547"]},"year":"2010","citation":{"mla":"Šarić, Anđela, et al. “Quantum Mechanical Study of Secondary Structure Formation in Protected Dipeptides.” <i>Physical Chemistry Chemical Physics</i>, vol. 12, no. 18, Royal Society of Chemistry , 2010, pp. 4678–85, doi:<a href=\"https://doi.org/10.1039/b923041f\">10.1039/b923041f</a>.","short":"A. Šarić, T. Hrenar, M. Mališ, N. Došlić, Physical Chemistry Chemical Physics 12 (2010) 4678–4685.","ista":"Šarić A, Hrenar T, Mališ M, Došlić N. 2010. Quantum mechanical study of secondary structure formation in protected dipeptides. Physical Chemistry Chemical Physics. 12(18), 4678–4685.","ama":"Šarić A, Hrenar T, Mališ M, Došlić N. Quantum mechanical study of secondary structure formation in protected dipeptides. <i>Physical Chemistry Chemical Physics</i>. 2010;12(18):4678-4685. doi:<a href=\"https://doi.org/10.1039/b923041f\">10.1039/b923041f</a>","apa":"Šarić, A., Hrenar, T., Mališ, M., &#38; Došlić, N. (2010). Quantum mechanical study of secondary structure formation in protected dipeptides. <i>Physical Chemistry Chemical Physics</i>. Royal Society of Chemistry . <a href=\"https://doi.org/10.1039/b923041f\">https://doi.org/10.1039/b923041f</a>","ieee":"A. Šarić, T. Hrenar, M. Mališ, and N. Došlić, “Quantum mechanical study of secondary structure formation in protected dipeptides,” <i>Physical Chemistry Chemical Physics</i>, vol. 12, no. 18. Royal Society of Chemistry , pp. 4678–4685, 2010.","chicago":"Šarić, Anđela, T. Hrenar, M. Mališ, and N. Došlić. “Quantum Mechanical Study of Secondary Structure Formation in Protected Dipeptides.” <i>Physical Chemistry Chemical Physics</i>. Royal Society of Chemistry , 2010. <a href=\"https://doi.org/10.1039/b923041f\">https://doi.org/10.1039/b923041f</a>."},"date_updated":"2021-10-12T09:49:22Z","abstract":[{"text":"An extensive computational study of the conformational preferences of three capped dipeptides: Ac-Xxx-Phe-NH2, Xxx = Gly, Ala, Val is reported. On the basis of local second-order Møller–Plesset perturbation theory (LMP2) and DFT computations we were able to identify the experimentally observed conformers as γL–γL(g−) and β-turn I(g+) in Ac-Gly-Phe-NH2, and Ac-Ala-Phe-NH2, and as the closely related γL(g+)–γL(g−) and β-turn I(a,g+) in Ac-Val-Phe-NH2. In contrast to the experimental observation that peptides with bulky side chain have a propensity for β-turns, we show that in Ac-Val-Phe-NH2 the minimum energy structure corresponds to the experimentally non detected β-strand.","lang":"eng"}],"day":"16","doi":"10.1039/b923041f"},{"publication":"Organometallics","month":"01","oa_version":"None","keyword":["Inorganic Chemistry","Organic Chemistry","Physical and Theoretical Chemistry"],"language":[{"iso":"eng"}],"type":"journal_article","date_published":"2008-01-15T00:00:00Z","publication_identifier":{"issn":["0276-7333"],"eissn":["1520-6041"]},"status":"public","user_id":"8b945eb4-e2f2-11eb-945a-df72226e66a9","main_file_link":[{"url":"https://pubs.acs.org/doi/10.1021/om700916f"}],"issue":"3","author":[{"orcid":"0000-0002-7854-2139","full_name":"Šarić, Anđela","first_name":"Anđela","last_name":"Šarić","id":"bf63d406-f056-11eb-b41d-f263a6566d8b"},{"full_name":"Vrček, Valerije","last_name":"Vrček","first_name":"Valerije"},{"first_name":"Michael","last_name":"Bühl","full_name":"Bühl, Michael"}],"scopus_import":"1","_id":"10392","intvolume":"        27","title":"Density functional study of protonated formylmetallocenes","article_processing_charge":"No","date_created":"2021-11-29T15:31:06Z","publication_status":"published","quality_controlled":"1","page":"394-401","article_type":"original","publisher":"American Chemical Society","year":"2008","citation":{"short":"A. Šarić, V. Vrček, M. Bühl, Organometallics 27 (2008) 394–401.","mla":"Šarić, Anđela, et al. “Density Functional Study of Protonated Formylmetallocenes.” <i>Organometallics</i>, vol. 27, no. 3, American Chemical Society, 2008, pp. 394–401, doi:<a href=\"https://doi.org/10.1021/om700916f\">10.1021/om700916f</a>.","ista":"Šarić A, Vrček V, Bühl M. 2008. Density functional study of protonated formylmetallocenes. Organometallics. 27(3), 394–401.","ama":"Šarić A, Vrček V, Bühl M. Density functional study of protonated formylmetallocenes. <i>Organometallics</i>. 2008;27(3):394-401. doi:<a href=\"https://doi.org/10.1021/om700916f\">10.1021/om700916f</a>","apa":"Šarić, A., Vrček, V., &#38; Bühl, M. (2008). Density functional study of protonated formylmetallocenes. <i>Organometallics</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/om700916f\">https://doi.org/10.1021/om700916f</a>","chicago":"Šarić, Anđela, Valerije Vrček, and Michael Bühl. “Density Functional Study of Protonated Formylmetallocenes.” <i>Organometallics</i>. American Chemical Society, 2008. <a href=\"https://doi.org/10.1021/om700916f\">https://doi.org/10.1021/om700916f</a>.","ieee":"A. Šarić, V. Vrček, and M. Bühl, “Density functional study of protonated formylmetallocenes,” <i>Organometallics</i>, vol. 27, no. 3. American Chemical Society, pp. 394–401, 2008."},"date_updated":"2021-11-30T08:04:44Z","abstract":[{"lang":"eng","text":"Protonated formylmetallocenes [M(C5H5)(C5H4-CHOH)]+ (M = Fe, Ru) and their isomers have been studied at the BP86 and B3LYP levels of density functional theory. Oxygen-protonated isomers are the most stable forms in each case, with a plethora of ring- or metal-protonated species at least ca. 14 and 10 kcal/mol higher in energy for M = Fe and Ru, respectively. The computed rotational barriers around the C−C bond connecting the cyclopentadienyl and protonated formyl moieties, ca. 18 kcal/mol, are indicative of substantial conjugation between these moieties. Some of the ring- and iron-protonated species are models for possible intermediates in Friedel–Crafts acylation of ferrocene, and the computations provide further evidence that exo attack is clearly favored over endo attack of the electrophile in this reaction. The structures of the most stable mono- and diprotonated formylferrocenes are corroborated by the good agreement between GIAO-B3LYP-computed and experimental NMR chemical shifts."}],"day":"15","doi":"10.1021/om700916f","extern":"1","acknowledgement":"M.B. wishes to thank Prof. W. Thiel and the Max-Planck-Institut für Kohlenforschung for continuing support. A Humboldt fellowship for V.V. is gratefully acknowledged. Computations were performed on Compaq XP1000 and ES40 workstations as well as on an Intel Xeon PC cluster at the MPI Mülheim. A.S. thanks the Computing Center of the University of Zagreb SRCE for allocating computer time on the Isabella cluster.","volume":27},{"title":"Principles and implementations of dissipative (dynamic) self-assembly","intvolume":"       110","publication_status":"published","date_created":"2023-08-01T10:37:35Z","article_processing_charge":"No","author":[{"last_name":"Fialkowski","first_name":"Marcin","full_name":"Fialkowski, Marcin"},{"last_name":"Bishop","first_name":"Kyle J. M.","full_name":"Bishop, Kyle J. M."},{"full_name":"Klajn, Rafal","first_name":"Rafal","last_name":"Klajn","id":"8e84690e-1e48-11ed-a02b-a1e6fb8bb53b"},{"full_name":"Smoukov, Stoyan K.","first_name":"Stoyan K.","last_name":"Smoukov"},{"first_name":"Christopher J.","last_name":"Campbell","full_name":"Campbell, Christopher J."},{"full_name":"Grzybowski, Bartosz A.","first_name":"Bartosz A.","last_name":"Grzybowski"}],"issue":"6","pmid":1,"_id":"13430","scopus_import":"1","article_type":"original","publisher":"American Chemical Society","page":"2482-2496","quality_controlled":"1","abstract":[{"text":"Dynamic self-assembly (DySA) processes occurring outside of thermodynamic equilibrium underlie many forms of adaptive and intellligent behaviors in natural systems. Relatively little, however, is known about the principles that govern DySA and the ways in which it can be extended to artificial ensembles. This article discusses recent advances in both the theory and the practice of nonequilibrium self-assembly. It is argued that a union of ideas from thermodynamics and dynamic systems' theory can provide a general description of DySA. In parallel, heuristic design rules can be used to construct DySA systems of increasing complexities based on a variety of suitable interactions/potentials on length scales from nanoscopic to macroscopic. Applications of these rules to magnetohydrodynamic DySA are also discussed.","lang":"eng"}],"doi":"10.1021/jp054153q","day":"25","external_id":{"pmid":["16471845"]},"date_updated":"2023-08-08T11:33:08Z","year":"2006","citation":{"ista":"Fialkowski M, Bishop KJM, Klajn R, Smoukov SK, Campbell CJ, Grzybowski BA. 2006. Principles and implementations of dissipative (dynamic) self-assembly. The Journal of Physical Chemistry B. 110(6), 2482–2496.","short":"M. Fialkowski, K.J.M. Bishop, R. Klajn, S.K. Smoukov, C.J. Campbell, B.A. Grzybowski, The Journal of Physical Chemistry B 110 (2006) 2482–2496.","mla":"Fialkowski, Marcin, et al. “Principles and Implementations of Dissipative (Dynamic) Self-Assembly.” <i>The Journal of Physical Chemistry B</i>, vol. 110, no. 6, American Chemical Society, 2006, pp. 2482–96, doi:<a href=\"https://doi.org/10.1021/jp054153q\">10.1021/jp054153q</a>.","chicago":"Fialkowski, Marcin, Kyle J. M. Bishop, Rafal Klajn, Stoyan K. Smoukov, Christopher J. Campbell, and Bartosz A. Grzybowski. “Principles and Implementations of Dissipative (Dynamic) Self-Assembly.” <i>The Journal of Physical Chemistry B</i>. American Chemical Society, 2006. <a href=\"https://doi.org/10.1021/jp054153q\">https://doi.org/10.1021/jp054153q</a>.","ieee":"M. Fialkowski, K. J. M. Bishop, R. Klajn, S. K. Smoukov, C. J. Campbell, and B. A. Grzybowski, “Principles and implementations of dissipative (dynamic) self-assembly,” <i>The Journal of Physical Chemistry B</i>, vol. 110, no. 6. American Chemical Society, pp. 2482–2496, 2006.","ama":"Fialkowski M, Bishop KJM, Klajn R, Smoukov SK, Campbell CJ, Grzybowski BA. Principles and implementations of dissipative (dynamic) self-assembly. <i>The Journal of Physical Chemistry B</i>. 2006;110(6):2482-2496. doi:<a href=\"https://doi.org/10.1021/jp054153q\">10.1021/jp054153q</a>","apa":"Fialkowski, M., Bishop, K. J. M., Klajn, R., Smoukov, S. K., Campbell, C. J., &#38; Grzybowski, B. A. (2006). Principles and implementations of dissipative (dynamic) self-assembly. <i>The Journal of Physical Chemistry B</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/jp054153q\">https://doi.org/10.1021/jp054153q</a>"},"extern":"1","volume":110,"month":"01","oa_version":"None","publication":"The Journal of Physical Chemistry B","language":[{"iso":"eng"}],"keyword":["Materials Chemistry","Surfaces","Coatings and Films","Physical and Theoretical Chemistry"],"publication_identifier":{"issn":["1520-6106","1520-5207"]},"date_published":"2006-01-25T00:00:00Z","type":"journal_article","status":"public","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87"}]