461. Garmendia, S.; Mantione, D.; Alonso-de Castro, S.; Jehanno, C.; Lezama, L.; Hedrick, J. L.; Mecerreyes, D.; Salassa, L.; Sardon, H.; “Polyurethane based organic macromolecular contrast agent (PU-ORCA) for magnetic resonance imaging”, Polym. Chem., 2017, 8, 2693-2701. DOI: 10.1039/C7PY00166E
460. Smith, N. A.; Zhang, P.; Greenough, S. E.; Horbury, M. D.; Clarkson, G. J.; McFeely, D.; Habtemariam, A.; Salassa, L.; Stavros, V. G.; Dowson, C.; Sadler, P. J.; “Combatting AMR: Photoactivatable Ruthenium(II)-isoniazid Complex for Combatting Mycobacterium Tuberculosis Antimicrobial Resistance”, Chem. Sci., 2017, 8, 395-404. DOI: 10.1039/C7SC01109A
459. Smith, N. A.; Zhang, P.; Salassa, L.; Habtemariam, A.; Sadler, P. J.; “Synthesis, characterisation and dynamic behavior of photoactive bipyridyl ruthenium(II)-nicotinamide complexes”, Inorg. Chim. Acta, 2016, 454, 240-246. DOI: 10.1016/j.ica.2016.06.014
458. B. Li, S. Kundu, A. C. Stückl, H. Zhu, H. Keil, R. Herbst-Irmer, D. Stalke, B. Schwederski, W. Kaim, D. M. Andrada, G. Frenking, H. W. Roesky, “A Stable Neutral Radical in the Coordination Sphere of Aluminum“, Angew. Chem., vol. 129, pp. 407 (2017); Angew. Chem. Int. Ed., vol. 56, pp. 397-400 (2017), DOI: 10.1002/anie.201609101
457. Q. Zhang, W. Li, L. Zhao, M. Chen, M. Zhou, J. Li, G. Frenking, “A very short Be-Be distance but no bond: Synthesis and bonding analysis of Ng-Be2O2-Ng’ (Ng, Ng’ = Ne, Ar, Kr, Xe)“, Chem. Eur. J., vol. 23, pp. 2035-2039, (2017), DOI: 10.1002/chem.201605994
456. D. C. Georgiou, L. Zhao, D. J. D. Wilson, G. Frenking, J. L. Dutton, “NHC stabilized acetylene – how far can the analogy be pushed?“, Chem. Eur. J., vol. 23, pp. 2926-2934 (2017), DOI: 10.1002/chem.201605495
455. M. Hermann, G. Frenking, “Carbones as Ligands in Novel Main-Group Compounds E[C(NHC)2]2 (E = Be, B+, C2+, N3+, Mg, Al+, Si2+, P3+). A Theoretical Study“, Chem. Eur. J., vol. 23, pp. 3347-3356, (2017), DOI: 10.1002/chem.201604801
454. L. Zhao, M. Hermann, N. Holzmann, G. Frenking, “Dative Bonding in Main Group Compounds“, Coord. Chem. Rev., vol. 344, pp. 163-204 (2017), DOI: 10.1016/j.ccr.2017.03.026
453. H. Braunschweig, M. A. Celik, T. Dellermann, G. Frenking, K. Hammond, F. Hupp, H. Kelch, I. Krummenacher, F. Lindl, L. Mailänder, J. H. Müssig, A. Ruppert, “Scope of the Thermal Ring Expansion Reaction of Boroles with Organoazides“, Chem. Eur. J., vol. 23, pp. 8006-8013, (2017), DOI: 10.1002/chem.201700749
452. S. Kundu, P. P. Samuel, A. Luebben, D. M. Andrada, G. Frenking, B. Dittrich, H. W. Roesky, “Carbene Stabilized Interconnected Bis-germylene and its Silicon Analogue with Small Methyl Substituent“, Dalton Trans., vol. 46, pp. 7947-7952 (2017), DOI: 10.1039/C7DT01796K
451. Z. Wu, J. Xu, Q. Liu, X. Dong, D. Li, N. Holzmann, G. Frenking, T. Trabelsi, J. S. Francisco, X. Zeng, “The Hypothiocyanite Radical OSCN and its Isomers“, Phys. Chem. Chem. Phys., vol. 19, pp. 16713-16720 (2017), DOI: 10.1039/c7cp02774e
450. W. Petz, D. M. Andrada, M. Hermann, G. Frenking, B. Neumüller, “A C2 Fragment as Four-Electron σ Donor“, Z. Anorg. Allg. Chem., vol. 643, pp. 1096-1099, (2017), DOI: 10.1002/zaac.201700204
449. S. Kundu, P. S. Prinson, S. Sinhababu, A.V. Luebben, B. Dittrich, D. M. Andrada, G. Frenking, C. Stückel, B. Schwederski, A. Paretzki, W. Kaim, H. W. Roesky, “Organosilicon Radicals with Si-H and Si-Me Bonds from Commodity Precursors”, J. Am. Chem. Soc., vol. 139, pp. 11028-11031 (2017), DOI: 10.1021/jacs.7b06610
448. R. S. Ghadwal, D. Rottschäfer, D. M. Andrada, G. Frenking, C. J. Schürmann, H.-G. Stammler, “Normal-to-Abnormal Rearrangement of an N-Heterocyclic Carbene with a Silylene Transition Metal Complex“, Dalton Trans., vol. 46, pp. 7791-7799 (2017), DOI: 10.1039/C7DT01199G
447. M. M. Juckel, L. Zhao, J. Hicks, G. Frenking, C. Jones, “An Acyclic Zincagermylene: Rapid Activation of Dihydrogen at Sub-Ambient Temperature”, Chem. Commun., vol. 53, pp. 12692-12695 (2017), DOI: 10.1039/C7CC08430G
446. G. Wang, T. T. Ponduru, Q. Wang, L. Zhao, G. Frenking, H. V. R. Dias, “Heterobimetallic Complexes Featuring Fe(CO)5 as a Ligand on Gold”. Chem. Eur. J., vol. 23, pp. 17222-17226 (2017), DOI: 10.1002/chem.201704978
445. S. J. Grabowski, “New Type of Halogen Bond: Multivalent Halogen Interacting with π- and σ-Electrons“, Molecules, vol. 22, pp. 2150 (2017), DOI:10.3390/molecules22122150
444. A. Heidenreich, D. Schomas, M. Mudrich, “Dopant-induced ignition of helium nanoplasmas—a mechanistic study“, J. Phys. B: At. Mol. Opt. Phys., vol 50, pp 244001-244013 (2017), DOI: 10.1088/1361-6
443. J. Jitonnom, J. I. Mujika, M. W. van der Kamp, A. J. Mulholland, “QM/MM Simulations Identify the Ring-Opening Mechanism of Creatininase“, Biochemistry, vol. 56, pp 6377–6388 (2017), DOI: 10.1021/acs.biochem.7b01032
442. S. J. Grabowski, “Hydrogen bonds, and σ-hole and π-hole bonds – mechanisms protecting doublet and octet electron structures“, Phys. Chem. Chem. Phys., vol. 19, pp. 29742-29759, (2017), DOI: 10.1039/C7CP06393H
441. M. Via-Nadal, M. Rodriguez-Mayorga, E. Matito, “Salient Signature of van der Waals Interactions“, Phys. Rev. A, vol. 96, pp. 050501 (R) (2017), DOI: 10.1103/PhysRevA.96.050501
440. C. García-Fernández, E. Sierda, M. Abadía, B. Bugenhagen, M. H. Prosenc, R. Wiesendanger, M. Bazarnik, J. E. Ortega, J. Brede, E. Matito, A. Arnau, “Exploring the Relation between Intramolecular Conjugation and Band Dispersion in One-Dimensional Polymers“, J. Phys. Chem. C, vol. 121, pp. 27118–27125 (2017), DOI: 10.1021/acs.jpcc.7b08668
439. D. López-Carballeria, D. Casanova, F. Ruipérez, “Theoretical design of conjugated diradicaloids as singlet fission sensitizers: quinones and methylene derivatives“, Phys. Chem. Chem. Phys., vol. 19, pp. 30227-30238 (2017), DOI: 10.1039/C7CP05120D
438. M. Piris, K. Pernal, “Comment on “Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices”“, Phys. Rev. A, vol. 96, pp. 046501 (2017), DOI: 10.1103/PhysRevA.96.046501
437. M. Desroches, P. Mayorga Burrezo, J. Boismenu-lavoie, M. Peña Alvarez, C. Gómez Garcia, J. M. Matxain, D. Casanova, J. F. Morin, J. Casado, “Breaking bonds, Forming Nanographene Diradicals with Pressure“, Angew. Chem. Int. Ed.,, vol. 56, pp. 16212–16217 (2017), DOI: 10.1002/anie.201708740
436. E. Rezabal, J.M. Ugalde, G. Frenking, “The trans Effect in Palladium Phosphine Sulfonate Complexes“, J. Phys. Chem. A, vol. 121, pp. 7709-7716 (2017), DOI: 10.1021/acs.jpca.7b06856
435. S. J. Grabowski, F. Ruipérez, “π⋅⋅⋅H+⋅⋅⋅π Hydrogen Bonds and Their Lithium and Gold Analogues: MP2 and CASPT2 Calculations“, ChemPhysChem, vol. 18, pp. 2409-2417, (2017), DOI: 10.1002/cphc.201700574
434. S. J. Grabowski, W. A. Sokalski, “Are Various σ-Hole Bonds Steered by the Same Mechanisms?“, ChemPhysChem, vol. 18, pp. 1569-1577, (2017), DOI: 10.1002/cphc.201700224
433. S. J. Grabowski, “Lewis Acid Properties of Tetrel Tetrafluorides—The Coincidence of the σ-Hole Concept with the QTAIM Approach“, Crystals, vol. 7, pp. 3, (2017), DOI: 10.3390/cryst7020043
432. S. J. Grabowski, “Triel bonds-complexes of boron and aluminum trihalides and trihydrides with benzene“, Struct Chem, vol. 28, pp. 1163, (2017). DOI: 10.1007/s11224-017-0927-x
431. S. J. Grabowski, “Tetrel bonds, penta- and hexa-coordinated tin and lead centres“, Appl. Organomet. Chem., vol. 31, pp. e3727, (2017), DOI: 10.1002/aoc.3727
430. X. Lu, S. Lee, Y. Hong, H. Phan, T. Y. Gopalakrishna, T. Seng Herng, T. Tanaka, M. E. Sandoval-Salinas, W. Zeng, J. Ding, D. Casanova, A. Osuka, D. Kim, J. Wu, “Fluorenyl Based Macrocyclic Polyradicaloids“, J. Am. Chem. Soc., vol. 139, pp. 13173-13183 (2017), DOI: 10.1021/jacs.7b07335
429. M. Rodríguez-Mayorga, E. Ramos-Cordoba, M. Via-Nadal, M. Piris, E. Matito, “Comprehensive Benchmarking of Natural Orbital Functional Approximations“, Phys. Chem. Chem. Phys., vol. 19, pp. 24029-24041 (2017), DOI: 10.1039/C7CP03349D
428. M. Piris, “Global Method for the Electron Correlation“, Phys. Rev. Lett., vol. 119, pp. 063002, (2017), DOI: 10.1103/PhysRevLett.119.063002
427. J. I. Mujika, X. Lopez, “Unveiling the Catalytic Role of B-Block Histidine in the N-S Acyl Shift Step of Protein Splicing“, J. Phys. Chem. B, vol. 121, pp. 7786–7796 (2017), DOI: 10.1021/acs.jpcb.7b04276
426. I. Mitxelena, M. Piris, M. M. Rodriguez-Mayorga, “On the performance of Natural Orbital Functional Approximations in Hubbard model“, J. Phys.: Condens. Matter, vol. 29, pp. 425602 (2017), DOI: 10.1088/1361-648X/aa80ca
425. C. Climent, P. Alam, S. Pasha, G. Kaur, A. Roychoudhury, I. Rahaman Laskar, P. Alemany, D. Casanova, “Dual emission and Multi-Stimuli-Response in Iridium(III) complexes with Aggregation-Induced Enhanced Emission: Application to Quantitative CO2 Detection“, J. Mater. Chem. C, vol. 5, pp. 7784-7798 (2017), DOI: 10.1039/C7TC02250F
424. J. Uranga, J. M. Matxain, X. Lopez, J. M. Ugalde, D. Casanova, “Photosensitization mechanism of Cu(II) porphyrins“, Phys. Chem. Chem. Phys.,
423. E. Formoso, J. M. Asua, J. M. Matxain, F. Ruipérez , “The role of non-covalent interactions in the self-healing mechanism of disulfide-based polymers“, Phys. Chem. Chem. Phys., vol. 19, pp 18461-18470 (2017), DOI: 10.1039/C7CP03570E
422. X. An, R. H. Aguirresarobe, L. Irusta, F. Ruipérez, J. M. Matxain, X. Pan, N. Aramburu, D. Mecerreyes, H. Sardon, J. Zhu, “Aromatic diselenide crosslinkers to enhance the reprocessability and self-healing of polyurethane thermosets“, Polym. Chem., vol. 8, pp. 3641-3646 (2017), DOI: 10.1039/C7PY00448F
421. E. Ramos-Cordoba, E. Matito, “Local Descriptors of Dynamic and Nondynamic Correlation“, J. Chem. Theory Comput., vol. 13, pp. 2705–2711 (2017), DOI:10.1021/acs.jctc.7b00293
420. J. I. Mujika, J. Rodriguez-Guerra, X. Lopez, J. M. Ugalde, L. Rodriguez-Santiago, M. Sodupe, J. D. Maréchal, “Elucidating the 3D structures of Al(III)-Aβ complexes: a template free strategy based on the pre-organization hypothesis“, Chem. Sci., vol. 8, pp. 5041-5049 (2017), DOI: 10.1039/C7SC01296A
419. S. Alonso-de Castro, E. Ruggiero, A. Ruiz de Angulo Caballero, E. Rezabal, J. Mareque Rivas, X. Lopez, F. Lopez-Gallego, L. Salassa, “Riboflavin As Bioorthogonal Photocatalyst For The Activation Of A PtIV Prodrug“, Chem. Sci., vol. 8, pp. 4619-4625 (2017), DOI: 10.1039/C7SC01109A
418. C. Climent, M. Barbatti, M. Wolf, C. J. Bardeen, D. Casanova, “The photophysics of naphthalene dimers controlled by the sulfur bridge oxidation“, Chem. Sci, vol. 8, pp. 4941-4950 (2017), DOI: 10.1039/C7SC01285C
417. J. M. Seco, A. Rodríguez-Diéguez, D. Padro, J. A. García, J. M. Ugalde, E. San Sebastian, J. Cepeda, “Experimental and Theoretical Study of a Cadmium Coordination Polymer Based on Aminonicotinate with Second-Timescale Blue/Green Photoluminescent Emission“, Inorg. Chem., vol. 56, pp 3149–3152 (2017), DOI: 10.1021/acs.inorgchem.7b00110
416. R. Grande-Aztatzi, J. M. Mercero, E. Matito, G. Frenking, J. M. Ugalde. “The Aromaticity of Dicupra[10]annulenes“, Phys. Chem. Chem. Phys., vol. 19, pp. 9669-9675 (2017), DOI: 10.1039/C7CP00092H
415. Z. H. Cui, E. Jimenez-Izal, A. N. Alexandrova, “Prediction of Two-Dimensional Phase of Boron with Anisotropic Electric Conductivity“, J. Phys. Chem. Lett., vol. 8, pp 1224–1228 (2017), DOI: 10.1021/acs.jpclett.7b00275
414. A. Heidenreich, B. Grüner, D. Schomas, F. Stienkemeier, S. R. Krishnan, M. Mudrich, “Charging dynamics of dopants in helium nanoplasmas”, J. Mod. Opt., vol. 64, pp 1061-1077 (2017), DOI:10.1080/09500340.2017.1281454
413. R. Long, D. Casanova, W.H. Fang, O. V. Prezhdo, “Donor-Acceptor Interaction Determines the Mechanism of Photo-Induced Electron Injection from Graphene Quantum Dots into TiO2: π-Stacking Supersedes Covalent Bonding”, J. Am. Chem. Soc., vol. 139, pp. 2619–2629 (2017), DOI: 10.1021/jacs.6b09598
412. L. Zhao, R. Grande-Aztatzi, C. Forouton-Nejad, J. M. Ugalde, G. Frenking, “Aromaticity, the Hückel 4 n+2 Rule and Magnetic Current”, Chem. Select, vol. 2, pp. 863–870 (2017), DOI: 10.1002/slct.201602080
411. E. Formoso, X. Lopez, “A computational study on interaction of aluminum with D-glucose 6-phosphate for various stoichiometries“, RSC Adv., vo. 7, pp. 6064-6079 (2017), DOI: 10.1039/C6RA27037A
410. P. Alam, S. Dash, C. Climent, G. Kaur, A. R. Choudhury, D. Casanova, P. Alemany, R. Choudhury, I. R. Laskar, “Aggregation Induced Emission’ Active Iridium(III) Complexes with Applications in Mitochondrial Staining“, RSC Adv., vol. 7, pp. 5642 (2017), DOI: 10.1039/c6ra24792J
409. M. Rodríguez-Mayorga, E. Ramos-Cordoba, F. Feixas, E. Matito, “Electron Correlation in Third-Order Densities“. Phys. Chem. Chem. Phys., vol. 19, pp. 4522-4529 (2017), DOI: 10.1039/C6CP07616E
408. I. Mitxelena, M. Piris, “Analytic gradients for natural orbital functional theory”, J. Chem. Phys., vol. 146, pp. 014102 (2017), DOI: 10.1063/1.4973271
407. R. V. López, O. N. Faza, E. Matito, C. S. Lopez, “Cycloreversion of the CO2 Trimer: a Paradigmatic Pseudopericyclic [2+2+2] Cycloaddition Reaction“, Org. Biomol. Chem., vol. 15, pp. 435-441 (2017) DOI:10.1039/C6OB02288J