448. S. Pal, D. Casanova, O. V. Prezhdo, “Effect of Aspect Ratio on Multiparticle Auger Recombination in Single-Walled Carbon Nanotubes: Time Domain Atomistic Simulation“, Nano Lett., Published Online (2017), DOI: 10.1021/acs.nanolett.7b03150

447. A. Heidenreich, D. Schomas, M. Mudrich, “Dopant-induced ignition of helium nanoplasmas—a mechanistic study“, J. Phys. B: At. Mol. Opt. Phys. 50 (2017) , vol 50, pp 244001-244013, DOI: 10.1088/1361-6455/aa92da

446. 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

445. 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

444. 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

443. H. Braunschweig, R. D. Dewhurst, J. O. C. Jimenez-Halla, E. Matito, J. H. Muessig, “Transition Metal pi-Ligation of a Tetrahalodiborane“, Angew. Chem. Int. Ed., Published Online  (2017), DOI: 10.1002/anie.201709515

442. 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

441. 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

440. 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

439. 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

438.  J. Casado, M. Desroches, P. Mayorga Burrezo, J. Boismenu-lavoie, M. Peña Alvarez, C. Gómez Garcia, J. M. Matxain, D. Casanova, J. F. Morin, “Breaking bonds, Forming Nanographene Diradicals with Pressure“, Angew. Chem. Int. Ed., Published Online (2017), DOI: 10.1002/anie.201708740

437. 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

436.  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

435.  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

434.  S. J. Grabowski, “Two faces of triel bonds in boron trihalide complexes“, J. Comput. Chem., Published Online (2017), DOI: 10.1002/jcc.25056

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