{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2023,4,5]],"date-time":"2023-04-05T16:29:19Z","timestamp":1680712159501},"reference-count":42,"publisher":"Springer Science and Business Media LLC","issue":"11","license":[{"start":{"date-parts":[[2012,3,25]],"date-time":"2012-03-25T00:00:00Z","timestamp":1332633600000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2013,11]]},"DOI":"10.1007\/s00894-012-1400-9","type":"journal-article","created":{"date-parts":[[2012,3,24]],"date-time":"2012-03-24T07:45:38Z","timestamp":1332575138000},"page":"4631-4637","source":"Crossref","is-referenced-by-count":5,"title":["Computational and experimental studies of the electronic excitation spectra of EDTA and DTPA substituted tetraphenylporphyrins and their Lu complexes"],"prefix":"10.1007","volume":"19","author":[{"given":"Rashid R.","family":"Valiev","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Elena G.","family":"Ermolina","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rimma T.","family":"Kuznetsova","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Victor N.","family":"Cherepanov","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Dage","family":"Sundholm","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2012,3,25]]},"reference":[{"key":"1400_CR1","doi-asserted-by":"crossref","first-page":"447","DOI":"10.1039\/a827447z","volume":"27","author":"REP Winpenny","year":"1998","unstructured":"Winpenny REP (1998) The structures and magnetic properties of complexes containing 3d- and 4f-metals. Chem Soc Rev 27:447\u2013452","journal-title":"Chem Soc Rev"},{"key":"1400_CR2","doi-asserted-by":"crossref","first-page":"2862","DOI":"10.1039\/b616137e","volume":"9","author":"R Send","year":"2007","unstructured":"Send R, Sundholm D (2007) Coupled-cluster studies of the lowest excited states of the 11-cis-retinal chromophore. Phys Chem Chem Phys 9:2862\u20132867","journal-title":"Phys Chem Chem Phys"},{"key":"1400_CR3","doi-asserted-by":"crossref","first-page":"7399","DOI":"10.1021\/ja0490572","volume":"126","author":"A K\u00f6hn","year":"2004","unstructured":"K\u00f6hn A, H\u00e4ttig C (2004) On the nature of the low-lying singlet states of 4-(dimethyl)aminobenzonitrile. J Am Chem Soc 126:7399\u20137410","journal-title":"J Am Chem Soc"},{"key":"1400_CR4","doi-asserted-by":"crossref","first-page":"144314","DOI":"10.1063\/1.2354496","volume":"125","author":"O Lehtonen","year":"2006","unstructured":"Lehtonen O, Sundholm D (2006) Coupled-cluster studies of the electronic excitation spectra of silanes. J Chem Phys 125:144314","journal-title":"J Chem Phys"},{"key":"1400_CR5","doi-asserted-by":"crossref","first-page":"6301","DOI":"10.1021\/jp0574798","volume":"110","author":"AL Sobolewski","year":"2006","unstructured":"Sobolewski AL, Domcke W, H\u00e4ttig C (2006) Photophysics of organic photostabilizers. Ab initio study of the excited-state deactivation mechanisms of 2-(2'-hydroxyphenyl)benzotriazole. J Phys Chem A 110:6301\u20136306","journal-title":"J Phys Chem A"},{"key":"1400_CR6","doi-asserted-by":"crossref","first-page":"204305","DOI":"10.1063\/1.2198842","volume":"124","author":"A Hellweg","year":"2006","unstructured":"Hellweg A, H\u00e4ttig C, Merke I, Stahl W (2006) Microwave and theoretical investigation of the internal rotation in m-cresol. J Chem Phys 124:204305","journal-title":"J Chem Phys"},{"key":"1400_CR7","doi-asserted-by":"crossref","first-page":"2395","DOI":"10.1103\/PhysRevA.26.2395","volume":"26","author":"J Schirmer","year":"1982","unstructured":"Schirmer J (1982) Beyond the random-phase approximation: a new approximation scheme for the polarization propagator. Phys Rev A 26:2395\u20132416","journal-title":"Phys Rev A"},{"key":"1400_CR8","doi-asserted-by":"crossref","first-page":"2299","DOI":"10.1088\/0953-4075\/28\/12\/003","volume":"28","author":"AB Trofimov","year":"1995","unstructured":"Trofimov AB, Schirmer (1995) An efficient polarization propagator approach to valence electron excitation spectra. J J Phys B 28:2299\u20132325","journal-title":"J J Phys B"},{"key":"1400_CR9","doi-asserted-by":"crossref","first-page":"37","DOI":"10.1016\/S0065-3276(05)50003-0","volume":"50","author":"C H\u00e4ttig","year":"2005","unstructured":"H\u00e4ttig C (2005) Structure optimizations for excited states with correlated second-order methods: CC2 and ADC(2). Adv Quantum Chem 50:37\u201360","journal-title":"Adv Quantum Chem"},{"key":"1400_CR10","doi-asserted-by":"crossref","first-page":"454","DOI":"10.1016\/0009-2614(96)00440-X","volume":"256","author":"R Bauernschmitt","year":"1996","unstructured":"Bauernschmitt R, Ahlrichs R (1996) Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory. Chem Phys Lett 256:454\u2013464","journal-title":"Chem Phys Lett"},{"key":"1400_CR11","doi-asserted-by":"crossref","first-page":"7433","DOI":"10.1063\/1.1508368","volume":"117","author":"F Furche","year":"2002","unstructured":"Furche F, Ahlrichs R (2002) Adiabatic time-dependent density functional methods for excited state properties. J Chem Phys 117:7433\u20137447","journal-title":"J Chem Phys"},{"key":"1400_CR12","doi-asserted-by":"crossref","first-page":"339","DOI":"10.1016\/0009-2614(87)85035-2","volume":"141","author":"M Hada","year":"1987","unstructured":"Hada M, Yokono H, Nakatsuji H (1987) Frozen core and virtual orbitals in the MCSCF theory. Chem Phys Lett 141:339\u2013345","journal-title":"Chem Phys Lett"},{"key":"1400_CR13","doi-asserted-by":"crossref","unstructured":"Adamowicz L, Bartlett RJ *1987) Optimized virtual orbital space for high-level correlated calculations. J Chem Phys 86:6314\u20136324","DOI":"10.1063\/1.452468"},{"key":"1400_CR14","doi-asserted-by":"crossref","first-page":"148","DOI":"10.1016\/0009-2614(89)87399-3","volume":"159","author":"C Sosa","year":"1989","unstructured":"Sosa C, Geertsen J, Trucks GW, Bartlett RJ (1989) Selection of the reduced virtual space for correlated calculations. An application to the energy and dipole moment of Water. Chem Phys Lett 159:148\u2013154","journal-title":"Chem Phys Lett"},{"key":"1400_CR15","doi-asserted-by":"crossref","first-page":"837","DOI":"10.1135\/cccc20050837","volume":"70","author":"AG Taube","year":"2005","unstructured":"Taube AG, Bartlett RJ (2005) Frozen Natural orbitals: systematic basis set truncation for coupled cluster theory. Collect Czech Chem Commun 70:837\u2013850","journal-title":"Collect Czech Chem Commun"},{"key":"1400_CR16","doi-asserted-by":"crossref","first-page":"2141","DOI":"10.1080\/00268970500096251","volume":"103","author":"P Neogrady","year":"2005","unstructured":"Neogrady P, Pitonak M, Urban M (2005) Optimized virtual orbitals for correlated calculations: an alternative approach. Mol Phys 103:2141\u20132157","journal-title":"Mol Phys"},{"key":"1400_CR17","doi-asserted-by":"crossref","first-page":"174110","DOI":"10.1063\/1.2364491","volume":"125","author":"A K\u00f6hn","year":"2006","unstructured":"K\u00f6hn A, Olsen J (2006) Coupled-cluster with active space selected higher amplitudes: performance of seminatural orbitals for ground and excited state calculations. J Chem Phys 125:174110","journal-title":"J Chem Phys"},{"key":"1400_CR18","doi-asserted-by":"crossref","first-page":"451","DOI":"10.1002\/jcc.20804","volume":"29","author":"M Piacenza","year":"2007","unstructured":"Piacenza M, Della Sala F, Fabiano E, Maiolo T, Gigli (2007) Torsional effects on excitation energies of thiophene derivatives induced by -substituents: comparison between time-dependent density functional theory and approximated coupled cluster approaches. G J Comput Chem 29:451\u2013457","journal-title":"G J Comput Chem"},{"key":"1400_CR19","doi-asserted-by":"crossref","first-page":"214114","DOI":"10.1063\/1.3596729","volume":"134","author":"R Send","year":"2011","unstructured":"Send R, Kaila VRI, Sundholm D (2011) Reduction of the virtual space for coupled-cluster excitation energies of large molecules and embedded systems. J Chem Phys 134:214114","journal-title":"J Chem Phys"},{"key":"1400_CR20","doi-asserted-by":"crossref","unstructured":"Pabst M, Sundholm D, K\u00f6hn A (2012) Ab initio studies of triplet-state properties for organic semiconductor molecules. J Phys Chem C (submitted)","DOI":"10.1021\/jp302010a"},{"issue":"1","key":"1400_CR21","doi-asserted-by":"crossref","first-page":"57","DOI":"10.6060\/mhc2009.1.57","volume":"2","author":"N Semenishin","year":"2009","unstructured":"Semenishin N, Rusakova N, Mazepa A, Korovin Y (2009) Synthesis of ditopic porphyrins and lanthanide complexes on their basis: luminescent features. Macroheterocycles 2(1):57\u201359","journal-title":"Macroheterocycles"},{"key":"1400_CR22","doi-asserted-by":"crossref","first-page":"1324","DOI":"10.1021\/cr050149z","volume":"107","author":"S Gunes","year":"2007","unstructured":"Gunes S, Neugebauer H, Sariciftci NS (2007) Conjugated polymer-based organic solar cells. Chem Rev 107:1324\u20131338","journal-title":"Chem Rev"},{"key":"1400_CR23","doi-asserted-by":"crossref","first-page":"1023","DOI":"10.1021\/am900007m","volume":"1","author":"R Evans","year":"2009","unstructured":"Evans R, Douglas P (2009) Design and color response of colorimetric multilumophore oxygen sensors. Appl Mater Interfaces 1:1023\u20131030","journal-title":"Appl Mater Interfaces"},{"key":"1400_CR24","doi-asserted-by":"crossref","first-page":"2093","DOI":"10.1016\/j.ccr.2006.02.007","volume":"250","author":"R Evans","year":"2006","unstructured":"Evans R, Douglas P, Winscom C (2006) Coordination complexes exhibiting room-temperature phosphorescence: evaluation of their suitability as triplet emitters in organic light emitting diodes. Coord Chem Rev 250:2093\u20132126","journal-title":"Coord Chem Rev"},{"key":"1400_CR25","doi-asserted-by":"crossref","first-page":"387","DOI":"10.1134\/S0018143910050061","volume":"44","author":"EG Ermolina","year":"2010","unstructured":"Ermolina EG, Kuznetsova RT, Gadirov RM, Maier GV, Semenishin NN, Rusakova NV, Korovin YV (2010) Luminescence of the free bases of chelatee substituted tetraphenylporphyrin derivatives and their complexes with lutetium. High Energy Chem 44:387\u2013424","journal-title":"High Energy Chem."},{"key":"1400_CR26","doi-asserted-by":"crossref","unstructured":"Valiev RR, Ermolina EG, KaluginaYN KRT, Cherepanov VN (2012) Electronic absorption spectrum of monoamine tetraphenylporphyrin with the complexon of ethylenediaminetetraacetic acid as substitute. Spectrochim Acta A. doi: 10.1016\/j.saa.2011.10.075","DOI":"10.1016\/j.saa.2011.10.075"},{"key":"1400_CR27","unstructured":"Valiev RR, Ermolina EG, Kuznetsova, RT, Cherepanov VN (2012) Electronic absorption spectrum of monoamine tetraphenylporphyrin with the complexon of diethylentriamenepentaacetatic acid as substitute. Russian J Phys 54:1160\u20131165"},{"key":"1400_CR28","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"C Lee","year":"1988","unstructured":"Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 37:785\u2013789","journal-title":"Phys Rev B"},{"key":"1400_CR29","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"AD Becke","year":"1993","unstructured":"Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys 98:5648\u20135652","journal-title":"J Chem Phys"},{"key":"1400_CR30","doi-asserted-by":"crossref","unstructured":"Ahlrichs R, B\u00e4r M, H\u00e4ser M, Horn H, K\u00f6lmel C (1989) Electronic structure calculations on workstation computers: the program system TURBOMOLE. Chem Phys Lett 162:165\u2013169, current version: see http:\/\/www.turbomole.com .","DOI":"10.1016\/0009-2614(89)85118-8"},{"key":"1400_CR31","doi-asserted-by":"crossref","first-page":"5829","DOI":"10.1063\/1.467146","volume":"100","author":"A Sch\u00e4fer","year":"1994","unstructured":"Sch\u00e4fer A, Huber C, Ahlrichs R (1994) Fully optimized contracted gaussian-basis sets of triple zeta valence quality for atoms Li to Kr. J Chem Phys 100:5829\u20135835","journal-title":"J Chem Phys"},{"key":"1400_CR32","doi-asserted-by":"crossref","first-page":"3297","DOI":"10.1039\/b508541a","volume":"7","author":"F Weigend","year":"2005","unstructured":"Weigend F, Ahlrichs R (2005) Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. Phys Chem Chem Phys 7:3297\u20133305","journal-title":"Phys Chem Chem Phys"},{"key":"1400_CR33","doi-asserted-by":"crossref","first-page":"6939","DOI":"10.1063\/1.1506918","volume":"117","author":"C H\u00e4ttig","year":"2002","unstructured":"H\u00e4ttig C, K\u00f6hn A (2002) Transition moments and excited-state first-order properties in the coupled-cluster model CC2 using the resolution-of-the-identity approximation. J Chem Phys 117:6939\u20136952","journal-title":"J Chem Phys"},{"key":"1400_CR34","first-page":"5154","volume":"113","author":"C H\u00e4ttig","year":"2000","unstructured":"H\u00e4ttig C, Weigend FJ (2000) CC2 excitation energy calculations on large molecules using the resolution of the identity approximation. Chem Phys 113:5154\u20135161","journal-title":"Chem Phys"},{"key":"1400_CR35","first-page":"15","volume":"3","author":"MFC Ladd","year":"1973","unstructured":"Ladd MFC, Povey DC (1973) Crystallographic and spectroscopic studies on ethylenediaminetetraacetic acid (edta). J Chem Cryst 3:15\u201323","journal-title":"J Chem Cryst"},{"key":"1400_CR36","doi-asserted-by":"crossref","first-page":"445","DOI":"10.1007\/BF00749339","volume":"25","author":"LM Shkolnikova","year":"1984","unstructured":"Shkolnikova LM, Polyanchuk GV, Dyatlova NM, Polyakova IA (1984) An X-ray study of organic ligands of complexon type. J Struct Chem 25:445\u2013448","journal-title":"J Struct Chem"},{"key":"1400_CR37","doi-asserted-by":"crossref","first-page":"63","DOI":"10.1016\/S0020-1693(96)05139-0","volume":"254","author":"S Aime","year":"1997","unstructured":"Aime S, Benetolloa F, Bombieri G, Colla S, Fasano M, Paoletti S (1997) Non-ionic Ln(III) chelates as MRI contrast agents: synthesis, characterisation and 1H NMR relaxometric investigations of bis(benzylamide)diethylenetriaminepentaacetic acid Lu(III) and Gd(III) complexes. Inorg Chim Acta 254:63\u201370","journal-title":"Inorg Chim Acta"},{"key":"1400_CR38","doi-asserted-by":"crossref","first-page":"3331","DOI":"10.1021\/ja00989a036","volume":"89","author":"SJ Silvers","year":"1967","unstructured":"Silvers SJ, Tulinsky A (1967) The crystal and molecular structure of triclinic tetraphenylporphyrin. J Am Chem Soc 89:3331\u20133337","journal-title":"J Am Chem Soc"},{"key":"1400_CR39","doi-asserted-by":"crossref","first-page":"9990","DOI":"10.1021\/ja00051a035","volume":"114","author":"PG Gassman","year":"1992","unstructured":"Gassman PG, Ghosh A, Alml\u00f6f J (1992) Electronic effects of peripheral substituents in porphyrins: x-ray photoelectron spectroscopy and ab initio self-consistent field calculations. J Am Chem Soc 114:9990\u201310000","journal-title":"J Am Chem Soc"},{"key":"1400_CR40","unstructured":"McGlynn SP, Azumi T, Kinoshita M (1969) Molecular spectroscopy of the triplet state.Prentice-Hall Englewood Cliffs, NJ"},{"key":"1400_CR41","doi-asserted-by":"crossref","first-page":"67","DOI":"10.1070\/PU1963v006n01ABEH003494","volume":"6","author":"KN Solov\u2019ev","year":"1963","unstructured":"Solov\u2019ev KN, Gurinovich GP, Sevchenko AN (1963) The spectroscopy of the porphyrins. Sov Phys Usp 6:67\u2013105","journal-title":"Sov Phys Usp"},{"key":"1400_CR42","first-page":"230","volume":"2002","author":"EJ Baerends","year":"2002","unstructured":"Baerends EJ, Ricciardi G, Rosa A, van Gisbergen SJA (2002) A DFT\/TDDFT interpretation of the ground and excited states of porphyrin and porphyrazine complexes. Coord Chem Rev 2002:230","journal-title":"Coord Chem Rev"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-012-1400-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s00894-012-1400-9\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-012-1400-9","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,5,29]],"date-time":"2019-05-29T06:54:42Z","timestamp":1559112882000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s00894-012-1400-9"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2012,3,25]]},"references-count":42,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2013,11]]}},"alternative-id":["1400"],"URL":"https:\/\/doi.org\/10.1007\/s00894-012-1400-9","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2012,3,25]]}}}