{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,2,21]],"date-time":"2025-02-21T16:32:33Z","timestamp":1740155553812,"version":"3.37.3"},"reference-count":54,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2016,10,20]],"date-time":"2016-10-20T00:00:00Z","timestamp":1476921600000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["FOR1405","MASi (NA711\/9-1)"],"award-info":[{"award-number":["FOR1405","MASi (NA711\/9-1)"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004963","name":"Seventh Framework Programme","doi-asserted-by":"publisher","award":["283481 (SCI-BUS)","no 312579 (ER-flow)"],"award-info":[{"award-number":["283481 (SCI-BUS)","no 312579 (ER-flow)"]}],"id":[{"id":"10.13039\/501100004963","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Cheminform"],"published-print":{"date-parts":[[2016,12]]},"DOI":"10.1186\/s13321-016-0169-8","type":"journal-article","created":{"date-parts":[[2016,10,20]],"date-time":"2016-10-20T14:25:29Z","timestamp":1476973529000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Multi-level meta-workflows: new concept for regularly occurring tasks in quantum chemistry"],"prefix":"10.1186","volume":"8","author":[{"given":"Junaid","family":"Arshad","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Alexander","family":"Hoffmann","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sandra","family":"Gesing","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Richard","family":"Grunzke","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jens","family":"Kr\u00fcger","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Tamas","family":"Kiss","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4354-4353","authenticated-orcid":false,"given":"Sonja","family":"Herres-Pawlis","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Gabor","family":"Terstyanszky","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2016,10,20]]},"reference":[{"key":"169_CR1","unstructured":"Herres-Pawlis S, Hoffmann A, Gesing S, Kr\u00fcger J, Balasko A, Kacsuk P, Grunzke R, Birkenheuer G, Packschies L (2013) User-friendly workflows in quantum chemistry. In: Proceedings of CEUR workshop, vol 993, p 14"},{"key":"169_CR2","doi-asserted-by":"publisher","first-page":"102","DOI":"10.1016\/j.ascom.2015.02.006","volume":"11","author":"G Castelli","year":"2015","unstructured":"Castelli G, Taffoni G, Sciacca E, Becciani U, Costa A, Krokos M, Pasian F, Vuerli C (2015) VO-compliant workflows and science gateways. Astron Comput 11:102\u2013108","journal-title":"Astron Comput"},{"key":"169_CR3","doi-asserted-by":"crossref","unstructured":"Pierantoni G, Carley E (2014) Metaworkflows and workflow interoperability for heliophysics. In: The proceedings of the 6th international workshop on science gateways, pp 79\u201384","DOI":"10.1109\/IWSG.2014.19"},{"key":"169_CR4","first-page":"109","volume":"175","author":"V Korkhov","year":"2012","unstructured":"Korkhov V, Krefting D, Motagnat J, Olabarriaga SD (2012) SHIWA workflow interoperability solutions for neuroimaging data analysis. Stud Health Technol and Inf 175:109\u2013110","journal-title":"Stud Health Technol and Inf"},{"key":"169_CR5","first-page":"141","volume":"141","author":"P Kacsuk","year":"2013","unstructured":"Kacsuk P, Terstyanszky G, Balasko A, Karoczkai K, Farkas Z (2013) Executing multi-workflow simulations on a mixed grid\/cloud infrastructure using the SHIWA and SCI-BUS technology. Cloud Comput Big Data 141:141\u2013160","journal-title":"Cloud Comput Big Data"},{"key":"169_CR6","volume-title":"Workflows for e-Science: scientific workflows for grids","author":"IJ Taylor","year":"2014","unstructured":"Taylor IJ, Deelman E, Gannon DB, Sheilds M (2014) Workflows for e-Science: scientific workflows for grids. Springer, New York"},{"issue":"13","key":"169_CR7","doi-asserted-by":"publisher","first-page":"77","DOI":"10.1186\/1471-2105-13-77","volume":"4","author":"M Abouelhoda","year":"2012","unstructured":"Abouelhoda M, Issa SA, Ghanem M (2012) Tavaxy: integrating taverna and galaxy workflows with cloud computing support. BMC Bioinform 4(13):77. doi: 10.1186\/1471-2105-13-77","journal-title":"BMC Bioinform"},{"key":"169_CR8","doi-asserted-by":"crossref","unstructured":"Korkhov V, Krefting D, Kukla T, Terstyanszky G, Caan M, Olabarriaga SD (2011) Exploring workflow interoperability tools for neuroimaging data analysis. In: The Proceedings of the 6th workshop on the workflows in support of large-scale science, Seattle, U.S., pp 87\u201396","DOI":"10.1145\/2110497.2110508"},{"key":"169_CR9","doi-asserted-by":"crossref","unstructured":"Kranjc J, Podpecan V, Lavrac N (2012) Clowdflows: a cloud based scientific workflow platform. In: Flach PA, Bie TD, Cristianini N (eds) ECML\/PKDD (2), series lecture notes in computer science, vol 7524, pp 816\u2013819. Springer, New York","DOI":"10.1007\/978-3-642-33486-3_54"},{"key":"169_CR10","doi-asserted-by":"crossref","unstructured":"Turi D, Missier P, Goble C, De Roure D, Oinn T (2007) Taverna workflows: syntax and semantics. In: Third IEEE international conference on e-science and grid computing, 2007, pp 441\u2013448","DOI":"10.1109\/E-SCIENCE.2007.71"},{"key":"169_CR11","doi-asserted-by":"publisher","first-page":"338","DOI":"10.1016\/j.future.2013.09.018","volume":"36","author":"D Garijo","year":"2014","unstructured":"Garijo D, Alper P, Belhajjame K, Corcho O, Gil Y, Goble C (2014) Common motifs in scientific workflows: an empirical analysis. Future Gener Comput Sys 36:338\u2013351","journal-title":"Future Gener Comput Sys"},{"key":"169_CR12","unstructured":"SHIWA SHaring Interoperable Workflows for Large-scale Scientific Simulations. Available DCIs. http:\/\/www.shiwa-workflow.eu\/project . 29th December 2015"},{"key":"169_CR13","doi-asserted-by":"crossref","unstructured":"Kranjc J, Podpecan V, Lavrac N (2013) Real-time data analysis in ClowdFlows. In The proceedings of the 2013 international conference on big data, Silicon Valley, CA, pp 15\u201322","DOI":"10.1109\/BigData.2013.6691682"},{"key":"169_CR14","doi-asserted-by":"publisher","first-page":"561","DOI":"10.1016\/j.future.2008.06.010","volume":"25","author":"D Roure De","year":"2008","unstructured":"De Roure D, Goble C, Stevens R (2008) The design and realisation of the myexperiment virtual research environment for social sharing of workflows. Future Generation Comput Syst 25:561\u2013567. doi: 10.1016\/j.future.2008.06.010","journal-title":"Future Generation Comput Syst"},{"key":"169_CR15","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btu57","author":"AK Hildebrandt","year":"2014","unstructured":"Hildebrandt AK, St\u00f6ckel D, Fischer NM, de la Garza L, Kr\u00fcger J, Nickels S, R\u00f6ttig M, Sch\u00e4rfe C, Schumann M, Thiel P, Lenhof HP, Kohlbacher O, Hildebrandt A (2014) Ballaxy: web services for structural bioinformatics. Bioinformatics. doi: 10.1093\/bioinformatics\/btu57","journal-title":"Bioinformatics"},{"issue":"3","key":"169_CR16","doi-asserted-by":"publisher","first-page":"553","DOI":"10.1007\/s10723-012-9230-7","volume":"10","author":"O Nieh\u00f6rster","year":"2012","unstructured":"Nieh\u00f6rster O, Brinkmann A, Keller A, Kleineweber C, Kr\u00fcger J, Simon J (2012) Cost-aware and SLO-fulfilling software as a service. J Grid Comput 10(3):553\u2013577","journal-title":"J Grid Comput"},{"key":"169_CR17","doi-asserted-by":"crossref","unstructured":"Nieh\u00f6rster O, Brinkmann A, Fels G, Kr\u00fcger J, Simon J (2010) Enforcing SLAs in scientific clouds. In: The proceedings of the 12th IEEE international conference on cluster computing (Cluster2010), Heraklion, 2010","DOI":"10.1109\/CLUSTER.2010.42"},{"issue":"6","key":"169_CR18","doi-asserted-by":"publisher","first-page":"2232","DOI":"10.1021\/ct500159h","volume":"10","author":"J Kr\u00fcger","year":"2014","unstructured":"Kr\u00fcger J, Grunzke R, Gesing S, Breuers S, Brinkmann A, de la Garza L, Kohlbacher O, Kruse M, Nagel WE, Packschies L, M\u00fcller-Pfefferkorn R, Sch\u00e4fer P, Sch\u00e4rfe C, Steinke T, Schlemmer T, Warzecha K, Zink A, Herres-Pawlis S (2014) The MoSGrid science gateway\u2014a complete solution for molecular simulations. J Chem Theory Comput 10(6):2232\u20132245. doi: 10.1021\/ct500159h","journal-title":"J Chem Theory Comput"},{"key":"169_CR19","doi-asserted-by":"publisher","first-page":"138","DOI":"10.1007\/978-3-540-72337-0_14","volume-title":"The proceedings of the Euro-Par 2006: parallel processing","author":"A Kert\u00e9sz","year":"2007","unstructured":"Kert\u00e9sz A, Sipos G, Kacsuk P (2007) Brokering multi-grid workflows in the P-GRADE portal. In: Lehner W, Meyer N, Streit A, Stewart C (eds) The proceedings of the Euro-Par 2006: parallel processing, vol 4375. Springer, Berlin, pp 138\u2013149"},{"key":"169_CR20","series-title":"Discovery for science, engineering and business","doi-asserted-by":"publisher","first-page":"61","DOI":"10.1002\/9781118540343.ch4","volume-title":"The data bonanza: improving knowledge","author":"M Atkinson","year":"2013","unstructured":"Atkinson M (2013) Data-intensive thinking with DISPEL. In: Atkinson M, Baxter R, Brezany P, Corcho O, Galea M, Parsons M, Snelling D, van Hemert J (eds) The data bonanza: improving knowledge. Discovery for science, engineering and business, vol 4. Wiley, New York, pp 61\u2013122"},{"key":"169_CR21","volume-title":"Current protocols in molecular biology","author":"D Blankenberg","year":"2010","unstructured":"Blankenberg D, Kuster GV, Coraor N, Ananda G, Lazarus R, Mangan M, Nekrutenko A, Taylor J (2010) Galaxy: a web-based genome analysis tool for experimentalists. In: Current protocols in molecular biology. Wiley, New York"},{"issue":"10","key":"169_CR22","doi-asserted-by":"publisher","first-page":"1039","DOI":"10.1002\/cpe.994","volume":"18","author":"B Lud\u00e4scher","year":"2006","unstructured":"Lud\u00e4scher B, Altintas I, Berkley C, Higgins D, Jaeger E, Jones M, Lee EA, Tao J, Zhao Y (2006) Scientific workflow management and the Kepler system. Proc Concurr Comput Pract Exp 18(10):1039\u20131065","journal-title":"Proc Concurr Comput Pract Exp"},{"issue":"1","key":"169_CR23","doi-asserted-by":"publisher","first-page":"257","DOI":"10.1186\/1471-2105-14-257","volume":"14","author":"S Beisken","year":"2013","unstructured":"Beisken S, Meinl T, Wiswedel B, de Figueiredo L, Berthold M, Steinbeck C (2013) KNIME-CDK: workflow-driven cheminformatics. BMC Bioinform 14(1):257","journal-title":"BMC Bioinform"},{"key":"169_CR24","doi-asserted-by":"publisher","first-page":"17","DOI":"10.1016\/j.future.2014.10.008","volume":"46","author":"E Deelman","year":"2015","unstructured":"Deelman E, Vahi K, Juve G, Rynge M, Callaghan S, Maechling PJ, Mayani R, Chen W, da Silva RF, Livny M, Wenger K (2015) Pegasus, a workflow management system for science automation. Future Gener Comput Syst 46:17\u201335","journal-title":"Future Gener Comput Syst"},{"key":"169_CR25","doi-asserted-by":"crossref","unstructured":"Wozniak J, Armstrong T, Wilde M, Katz D, Lusk E, Foster I (2013) Swift: large-scale application composition via distributed-memory dataflow processing. In: The proceedings of IEEE\/ACM CCGRID\u201913, pp 95\u2013102","DOI":"10.1109\/CCGrid.2013.99"},{"key":"169_CR26","doi-asserted-by":"crossref","unstructured":"Wolstencroft K, Haines R, Fellows D, Williams A, Withers D, Owen S, Soiland-Reyes S, Dunlop I, Nenadic A, Fisher P, Bhagat J, Belhajjame K, Bacall F, Hardisty A, Nieva de la Hidalga A, Balcazar Vargas AP, Sufi S, Goble C (2013) The Taverna workflow suite: designing and executing workflows of web services on the desktop, web or in the cloud. Nucleic Acids Res 41:W1, W557\u2013W561","DOI":"10.1093\/nar\/gkt328"},{"issue":"4","key":"169_CR27","doi-asserted-by":"publisher","first-page":"601","DOI":"10.1007\/s10723-012-9240-5","volume":"10","author":"P Kacsuk","year":"2012","unstructured":"Kacsuk P, Farkas Z, Kozlovszky M, Hermann G, Balasko A, Karoczkai K, Marton I (2012) WS-PGRADE\/gUSE generic DCI gateway framework for a large variety of user communities. J Grid Comput 10(4):601\u2013630","journal-title":"J Grid Comput"},{"key":"169_CR28","unstructured":"Liferay, Enterprise Open Source Portal and Collaboration Software. http:\/\/www.liferay.com\/ . 29th December 2015"},{"key":"169_CR29","unstructured":"SCI-BUS Scientific Gateway Based User Support. http:\/\/www.sci-bus.eu\/ . 29th December 2015"},{"key":"169_CR30","unstructured":"The MoSGrid Science Gateway available at: http:\/\/www.mosgrid.de . 1st February 2016"},{"issue":"4","key":"169_CR31","doi-asserted-by":"publisher","first-page":"587","DOI":"10.1007\/s10723-010-9166-8","volume":"8","author":"T Kiss","year":"2010","unstructured":"Kiss T, Greenwell P, Heindl H, Terstyanszky G, Weingarten N (2010) Parameter sweep workflows for modelling carbohydrate recognition. J Grid Comput 8(4):587\u2013601","journal-title":"J Grid Comput"},{"key":"169_CR32","doi-asserted-by":"crossref","unstructured":"Jaghoori MM, Altena AJV, Bleijlevens B, Olabarriaga S (2014) A grid-enabled virtual screening gateway. In: The proceedings of the 6th international workshop on science gateways. 3\u20135 June 2014, Dublin","DOI":"10.1109\/IWSG.2014.11"},{"key":"169_CR33","doi-asserted-by":"publisher","first-page":"1639","DOI":"10.1002\/(SICI)1096-987X(19981115)19:14<1639::AID-JCC10>3.0.CO;2-B","volume":"19","author":"GM Morris","year":"1998","unstructured":"Morris GM, Goodsell DS, Halliday RS, Huey R, Hart WE, Belew RK, Olson AJ (1998) Automated docking using a lamarckian genetic algorithm and empirical binding free energy function. J Comput Chem 19:1639\u20131662","journal-title":"J Comput Chem"},{"issue":"2","key":"169_CR34","doi-asserted-by":"crossref","first-page":"455","DOI":"10.1002\/jcc.21334","volume":"31","author":"O Trott","year":"2010","unstructured":"Trott O, Olson AJ (2010) AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem 31(2):455\u2013461","journal-title":"J Comput Chem"},{"key":"169_CR35","doi-asserted-by":"publisher","first-page":"2328","DOI":"10.1002\/jcc.21810","volume":"32","author":"CR Jacob","year":"2011","unstructured":"Jacob CR, Beyhan SM, Bulo RE, Pereira Gomes AS, G\u00f6tz AW, Kiewisch K, Sikkema J, Visscher L (2011) Software news and updates PyADF\u2014a scripting framework for multiscale quantum chemistry. J Comput Chem 32:2328","journal-title":"J Comput Chem"},{"issue":"16","key":"169_CR36","doi-asserted-by":"publisher","first-page":"1420","DOI":"10.1002\/jcc.23272","volume":"34","author":"MP Waller","year":"2013","unstructured":"Waller MP, Dresselhaus T, Yang J (2013) JACOB: an enterprise framework for computational chemistry. J Comput Chem 34(16):1420","journal-title":"J Comput Chem"},{"key":"169_CR37","doi-asserted-by":"publisher","first-page":"46","DOI":"10.1016\/j.future.2014.02.016","volume":"37","author":"G Terstyanszky","year":"2014","unstructured":"Terstyanszky G, Kukla T, Kiss T, Kacsuk P, Balasko A, Farkas Z (2014) Enabling scientific workflow sharing through coarse grained interoperability. Future Gener Comput Syst 37:46\u201359","journal-title":"Future Gener Comput Syst"},{"key":"169_CR38","doi-asserted-by":"crossref","unstructured":"Herres-Pawlis S, Hoffmann A,\u00a0Grunzke R,\u00a0Nagel WE,\u00a0De La Garza L,\u00a0Kr\u00fcger J,\u00a0Terstyansky G,\u00a0Weingarten N,\u00a0Gesing S (2014) Meta-metaworkflows for combining quantum chemistry and molecular dynamics in the MoSGrid science gateway. In: The 6th international workshop on science gateways, pp 73\u201378","DOI":"10.1109\/IWSG.2014.20"},{"key":"169_CR39","doi-asserted-by":"crossref","unstructured":"Arshad J, Terstyanszky G, Tamas K, Weingarten N (2015) a definition and analysis of the role of meta-workflows in workflow interoperability. In: The proceedings of the 7th international workshop on science gateways, IWSG 2015, 03 June 2015 Budapest, Hungary","DOI":"10.1109\/IWSG.2015.18"},{"key":"169_CR40","unstructured":"ER-flow, Building an European Research Community through Interoperable Workflows and Data. https:\/\/www.erflow.eu\/ , 2015. 29th December 2015"},{"key":"169_CR41","volume-title":"Gaussian 09, revision D.01","author":"MJ Frisch","year":"2010","unstructured":"Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA Jr, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas \u00d6, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2010) Gaussian 09, revision D.01. Gaussian, Inc., Wallingford"},{"key":"169_CR42","doi-asserted-by":"publisher","first-page":"1477","DOI":"10.1016\/j.cpc.2010.04.018","volume":"181","author":"M Valiev","year":"2010","unstructured":"Valiev M, Bylaska EJ, Govind N, Kowalski K, Straatsma TP, Van Dam HJJ, Wang D, Nieplocha J, Apra E, Windus TL, de Jong WA (2010) NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations. Comput Phys Commun 181:1477","journal-title":"Comput Phys Commun"},{"key":"169_CR43","doi-asserted-by":"publisher","first-page":"1429","DOI":"10.1002\/jcc.23266","volume":"34","author":"ED Glendening","year":"2013","unstructured":"Glendening ED, Landis CR, Weinhold F (2013) NBO 6.0: natural bond orbital analysis program. J Comput Chem 34:1429\u20131437","journal-title":"J Comput Chem"},{"key":"169_CR44","doi-asserted-by":"publisher","first-page":"1456","DOI":"10.1002\/jcc.21759","volume":"32","author":"S Grimme","year":"2011","unstructured":"Grimme S, Ehrlich S, Goerigk L (2011) Effect of the damping function in dispersion corrected density functional theory. J Comput Chem 32:1456","journal-title":"J Comput Chem"},{"key":"169_CR45","doi-asserted-by":"publisher","first-page":"154104","DOI":"10.1063\/1.3382344","volume":"132","author":"S Grimme","year":"2010","unstructured":"Grimme S, Anthony J, Ehrlich S, Krieg H (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys 132:154104","journal-title":"J Chem Phys"},{"key":"169_CR46","doi-asserted-by":"publisher","first-page":"403","DOI":"10.1039\/C3CC46893C","volume":"50","author":"A Hoffmann","year":"2014","unstructured":"Hoffmann A, Herres-Pawlis S (2014) Hiking on the potential energy surface of a functional tyrosinase model\u2014implications of singlet, broken-symmetry and triplet description. Chem Commun 50:403\u2013405","journal-title":"Chem Commun"},{"key":"169_CR47","doi-asserted-by":"publisher","first-page":"6430","DOI":"10.1039\/C5CP05009J","volume":"18","author":"A Hoffmann","year":"2016","unstructured":"Hoffmann A, Herres-Pawlis S (2016) Donor-driven conformational flexibility in a real-life catalytic dicopper(II) peroxo complex. Phys Chem Chem Phys 18:6430\u20136440","journal-title":"Phys Chem Chem Phys"},{"key":"169_CR48","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1002\/jcc.23449","volume":"35","author":"A Jesser","year":"2014","unstructured":"Jesser A, Rohrm\u00fcller M, Schmidt WG, Herres-Pawlis S (2014) Geometrical and optical benchmarking of copper guanidine\u2013quinoline complexes: insights from TD-DFT and many-body perturbation theory. J Comput Chem 35:1\u201317","journal-title":"J Comput Chem"},{"key":"169_CR49","doi-asserted-by":"publisher","first-page":"2146","DOI":"10.1002\/jcc.23740","volume":"35","author":"A Hoffmann","year":"2014","unstructured":"Hoffmann A, Rohrm\u00fcller M, Jesser A, dos Santos Vieira I, Schmidt WG, Herres-Pawlis S (2014) Geometrical and optical benchmarking of copper(II) guanidine\u2013quinoline Complexes: insights from TD-DFT and many-body perturbation theory (part II). J Comput Chem 35:2146\u20132161","journal-title":"J Comput Chem"},{"key":"169_CR50","doi-asserted-by":"publisher","first-page":"1672","DOI":"10.1002\/jcc.23983","volume":"36","author":"M Rohrm\u00fcller","year":"2015","unstructured":"Rohrm\u00fcller M, Hoffmann A, Thierfelder C, Herres-Pawlis S, Schmidt WG (2015) The Cu2O2 torture track for a real-life system: [Cu2(btmgp)2O2]2+ oxo and peroxo species in density functional calculations. J Comput Chem 36:1672\u20131685","journal-title":"J Comput Chem"},{"key":"169_CR51","doi-asserted-by":"publisher","first-page":"526","DOI":"10.1016\/j.ccr.2008.05.014","volume":"253","author":"F Neese","year":"2009","unstructured":"Neese F (2009) Prediction of molecular properties and molecular spectroscopy with density functional theory: from fundamental theory to exchange-coupling. Coord Chem Rev 253:526\u2013563","journal-title":"Coord Chem Rev"},{"key":"169_CR52","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.ccr.2014.02.023","volume":"272","author":"AC Tsipis","year":"2014","unstructured":"Tsipis AC (2014) DFT flavor of coordination chemistry. Coord Chem Rev 272:1\u201329","journal-title":"Coord Chem Rev"},{"volume-title":"Handbook of radical polymerization","year":"2002","key":"169_CR53","unstructured":"Matyjaszewski K, Davis TP (eds) (2002) Handbook of radical polymerization. Wiley, Hoboken"},{"key":"169_CR54","doi-asserted-by":"publisher","first-page":"1185","DOI":"10.1016\/j.ica.2008.06.002","volume":"362","author":"A Hoffmann","year":"2009","unstructured":"Hoffmann A, B\u00f6rner J, Fl\u00f6rke U, Herres-Pawlis S (2009) Synthesis and fluorescence properties of guanidine\u2013pyridine hybridligands and structural characterisation of their mono- and bis(chelated) cobalt complexes. Inorg Chim Acta 362:1185\u20131193","journal-title":"Inorg Chim Acta"}],"container-title":["Journal of Cheminformatics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1186\/s13321-016-0169-8.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1186\/s13321-016-0169-8\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1186\/s13321-016-0169-8.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,6,20]],"date-time":"2024-06-20T02:39:11Z","timestamp":1718851151000},"score":1,"resource":{"primary":{"URL":"https:\/\/jcheminf.biomedcentral.com\/articles\/10.1186\/s13321-016-0169-8"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2016,10,20]]},"references-count":54,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2016,12]]}},"alternative-id":["169"],"URL":"https:\/\/doi.org\/10.1186\/s13321-016-0169-8","relation":{},"ISSN":["1758-2946"],"issn-type":[{"type":"electronic","value":"1758-2946"}],"subject":[],"published":{"date-parts":[[2016,10,20]]},"assertion":[{"value":"14 February 2016","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"4 October 2016","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"20 October 2016","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}}],"article-number":"58"}}