459. 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

458. 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

457. 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

456. 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

455. 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

454. 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

453. 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

452. 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

451.  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

450. 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

449. 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

448. 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

447. 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

446. 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

445. 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: 10.1088/1361-6455/aa92da

444. 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

443. J. I. Mujika, G. Dalla Torre, E. Formoso, R. Grande-Aztatzi, S. J. Grabowski, C. Exley, X. Lopez, “Aluminum’s preferential binding site in proteins: Sidechain of amino acids versus backbone interactions“, J. Inorg. Biochem., Published Online  (2017), DOI: 10.1016/j.jinorgbio.2017.10.014

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