2016

406. E. Jimenez-Izal, M. Saeys, A. N. Alexandrova, “Metallic and Magnetic 2D Materials Containing Planar Tetracoordinated C and N“, J. Phys. Chem. C, vol. 120, pp 21685–21690 (2016), DOI: 10.1021/acs.jpcc.6b07612

405.  H. Wang, C. Benke, M. Hermann, G. Frenking, S. Agarwal, “Structural Exploration of Phantom Oligoguanidine from Asymmetric Diamine and Guanidine Hydrochloride”, Macromol. Chem. Phys., vol. 217, pp. 1834 (2016), DOI: 10.1002/macp.201600154

404. L. Zhao, M. Hermann, C. Jones, G. Frenking, “Reaction Mechanism of the Hydrogermylation/Hydrostannylation of Unactivated Alkenes with Two-Coordinate E(II) Hydrides (E = Ge, Sn). A Theoretical Study”, Chem. Eur. J., vol. 22, pp. 11728 (2016), DOI: 10.1002/chem.201600666

403. Z.-H. Cui, W-S. Yang, L. Zhao, Y.-H. Ding, G. Frenking, “Unusually Short Be-Be Distances With and Without a Bond in Be2F2 and in Molecular Discuses Be2B8 and Be2B7 “, Angew. Chem., vol.  128, pp. 7972 (2016); Angew. Chem. Int. Ed. vol. 55, pp. 7841 (2016), DOI: 10.1002/anie.201601890

402. C. F. Matta, S.A. Sadjadi, D. A. Braden, G. Frenking, “The Barrier to the Methyl Rotation in Cis-2-Butene and its Isomerization Energy to Trans-2-Butene Revisited” , J. Comput. Chem., vol. 37, pp. 143 (2016), DOI: 10.1002/jcc.24223

401. L. A. Montero-Cabrera, Y. Pérez-Badell, M. Piris, A. L. Montero-Alejo, J. M. García de la Vega, A. J. C. Varandas, “Similarity measures between excited singlet and triplet electron densities in linear acenes. An application to singlet fission”, J. Mol. Phys., vol. 114, pp. 3650-3657 (2016), DOI: 10.1080/00268976.2016.1255799

400. J. M. Ugalde, P. Bultinck, F. M. Bickelhaupt, A. N. Alexandrova, “4th International Conference on Chemical Bonding“, J. Phys. Chem. A, vol. 120, pp 9353–9356 (2016), DOI: 10.1021/acs.jpca.6b11179

399. I. A. Popov, F. X. Pan, X. R. You, L. J. Li, E. Matito, Z. M. Sun, C. Liu, H. J. Zhai, A. I. Boldyrev, “Peculiar All-Metal σ-Aromaticity of [Au2Sb16]4− Anion in Solid State“, Angew. Chem. Int. Ed., vol. 55, pp 15344 (2016), DOI: 10.1002/anie.201609497

398. J. Uranga, O. Lakuntza, E. Ramos Cordoba, J. M. Matxain, Jon I. Mujika, “Computational Study of Radical Initiated Protein Backbone Homolytic Dissociation on All Natural Amino Acids“, Phys. Chem. Chem. Phys., vol. 18, pp 30972 – 30981 (2016), DOI: 10.1039/C6CP06529E.

397. A. C. Aragonès, E. Medina, M. Ferrer-Huerta, N. Gimeno, M. Teixidó, J. Palma, N. Tao, J. M. Ugalde, E. Giralt, I. Díez-Pérez, V. Mujica, “Measuring the Spin-Polarization Power of a Single Chiral Molecule”, Small, vol. 13, pp. 1602519 (2016), DOI: 10.1002/smll.201602519.

396. C. Climent, A. Carreras, P. Alemany, D. Casanova, “A push-pull organic dye with a quinoidal thiophene linker: Photophysical properties and solvent effects“, Chem. Phys. Lett, vol. 663, pp. 45–50 (2016), DOI: 10.1016/j.cplett.2016.09.054

395. A. Heidenreich, B. Grüner, M. Rometsch, S. R. Krishnan, F. Stienkemeier, M. Mudrich, “Efficiency of dopant-induced ignition of helium nanoplasmas“, New J. Phys., vol. 18, pp. 073046 (2016), DOI: 10.1088/1367-2630/18/7/073046.

394. I. Ruíz-González, E. Matito, F. J. Holguín-Gallego, E. Francisco, A. Martín Pendás, T. Rocha-Rinza, “Fermi and Coulomb Correlation Effects Upon the Interacting Quantum Atoms Energy Partition”, Theor. Chem. Acc., vol. 135, pp. 209 (2016), DOI:10.1007/s00214-016-1957-y.

393. E. Ramos-Cordoba, P. Salvador, E. Matito, “Separation of Dynamic and Nondynamic Correlation“, Phys. Chem. Chem. Phys., vol. 18, pp. 24015-24023 (2016), DOI:10.1039/C6CP03072F.

392. I. León, F. Ruipérez, J. M. Ugalde, L. S. Wang, “Probing the electronic structure and Au-C chemical bonding in AuCn- and AuCnH- (n = 2, 4, 6) using high-resolution photoelectron spectroscopy“, J. Chem. Phys. vol. 145, pp. 064304 (2016), DOI: 10.1063/1.4960440

391. E. Matito, D. Casanova, X. Lopez, J. M. Ugalde, “Exact exchange–correlation functional for the infinitely stretched hydrogen molecule“, Theor. Chem. Acc., vol. 135, pp. 226 (2016), DOI:10.1007/s00214-016-1982-x

390. X. Feng, D. Casanova, A. I. Krylov, “Intra- and Inter-Molecular Singlet Fission in Covalently Linked Dimers“, J. Phys. Chem. C, vol. 120, pp 19070–19077 (2016), DOI: 10.1021/acs.jpcc.6b07666

389. P. Alam, C. Climent, G. Kaur, D. Casanova, A. R. Choudhury, A. Gupta, P. Alemany, I. R. Laska, “Exploring the origin of ‘Aggregation-Induced Emission’ activity and mechanofluorochromism in organometallic iridium(III) cationic complexes: influence of counter ions“, Cryst. Growth Des, vol. 16, pp 5738–5752 (2016), DOI: 10.1021/acs.cgd.6b00810

388. B. Santiago-Gonzalez, A. Monguzzi, J. M. Azpiroz, M. Prato, S. Erratico, M. Campione, R. Lorenzi, J. Pedrini, C. Santambrogio, Y. Torrente, F. De Angelis, F. Meinardi, S. Brovelli, “Permanent excimer superstructures by supramolecular networking of metal quantum clusters”, Science, Vol. 353, pp. 571-575 (2016), DOI: 10.1126/science.aaf4924

387. J. M. Mercero, M. Rodriguez-Mayorga, E. Matito, X. Lopez, J. M. Ugalde, “The Electron-pair Density Distribution of the $^{1,3}\Pi_{\rm u}$ Excited States of H$_{2}$“, Can. J. Chem., vol. 94, pp 998-1001 (2016), DOI: 10.1139/cjc-2016-0203

386. J. Beardmore, X. Lopez, J. I. Mujika, C. Exley, “What is the mechanism of formation of hydroxyaluminosilicates?“, Sci. Rep., vol. 6, pp. 30913 (2016), DOI: 10.1038/srep30913

385. R. Huang, H. Phan, T. S. Herng, P. Hu, W. Zeng, S. Q. Dong, S. Das, Y. Shen, J. Ding, D. Casanova, J. Wu, “Higher order pi-conjugated polycyclic hydrocarbons with open-shell singlet ground state: nonazethrene versus nonacene“, J. Am. Chem. Soc., vol. 138, pp 10323–10330 (2016), DOI:10.1021/jacs.6b06188

384. S. J. Grabowski, J. M. Ugalde, D. G. Andrada, G. Frenking, “Comparison of Hydrogen and Gold Bonding in [XHX]−, [XAuX]−, and Isoelectronic [NgHNg]+, [NgAuNg]+ (X=Halogen, Ng=Noble Gas)“, Chem. Eur. J., vol. 22, pp. 11317–11328 (2016), DOI: 10.1002/chem.201601392

383. J. Cepeda, E. San Sebastian, D. Padro, A. Rodríguez-Diéguez, J. A. García, J. M. Ugalde, J. M. Seco, “A Zn based coordination polymer exhibiting long-lasting phosphorescence“, Chem. Commun., vol. 52, pp. 8671-8674 (2016), DOI: 10.1039/C6CC03242G

382. A. Ruiz de Luzuriaga, J. M. Matxain, F. Ruipérez, R. Martin, J. M. Asua, G. Cabanero, I. Odriozola, “Transient mechanochromism in epoxy vitrimer composites containing aromatic disulfide crosslinks“, J. Mater. Chem. C, vol. 4, pp. 6220-6223(2016),  DOI: 10.1039/C6TC02383E

381. S. Das, T. S. Herng, J. L. Zafra, P. Mayorga Burrezo, M. Kitano, M. Ishida, T. Y. Gopalakrishna, P. Hu, A. Osuka, J. Casado, J. Ding, D. Casanova, J. Wu, “Fully-fused Quinoidal/Aromatic Carbazole Macrocycles with Poly-radical Characters“, J. Am. Chem. Soc., vol. 138, pp 7782–7790 (2016), DOI: 10.1021/jacs.6b04539

380. S. J. Grabowski, “Analysis of Hydrogen Bonds in Crystals“, Crystals, vol. 6, pp 59 (2016) DOI: 10.3390/cryst6050059

379. S. J. Grabowski, “Complexes of carborane acids linked by strong hydrogen bonds; acidity scales“, Phys. Chem. Chem. Phys., vol. 18, pp. 16152-16160 (2016), DOI: 10.1039/C6CP02867E

378. I. Mitxelena, M. Piris, “Molecular Electric Moments calculated by using Natural Orbital Functional Theory”, J. Chem. Phys. vol. 144, pp. 204108 (2016) DOI: 10.1063/1.4951685

377.  D. Casanova, A. J. M. Matxain, J. M. Ugalde, “Plasmonic Resonances in the Al−13 Cluster: Quantification and Origin of Exciton Collectivity“, J. Phys, Chem. C, vol. 120, pp 12742–12750 (2016), DOI: 10.1021/acs.jpcc.6b03210

376. A. B. García-Arribas, E. Axpe, J. I. Mujika, D. Mérida, J. V. Busto, J. Sot, A. Alonso, X. Lopez, J. A. García, J. M. Ugalde, F. Plazaola, F. M. Goñi, “Cholesterol-Ceramide Interactions in Phospholipid and Sphingolipid Bilayers as Observed by Positron Annhilation Lifetime Spectroscopy and Molecular Dynamics Simulations“, Langmuir, vol. 32, pp 5434–5444 (2016), DOI: 10.1021/acs.langmuir.6b00927

375. S. J. Grabowski, F. Ruipérez “Dihydrogen bond interactions as a results of H2 cleavage at Cu, Ag and Au centres”, Phys. Chem. Chem. Phys., vol. 18, pp. 12810-12818 (2016) DOI: 10.1039/c6cp00046k

374. A. Prlj, M. E. Sandoval-Salinas, D. Casanova, D. Jacquemin, C. Corminboeuf, “Low Lying ππ* State of Heteroaromatic Molecules: A Challenge for Excited State Methods“, J. Chem. Theory Comput., vol. 12, pp 2652–2660 (2016), DOI: 10.1021/acs.jctc.6b00245

373. X. Min, L. A. Popov, F. X. Pan, L. J. Li, E. Matito, Z. M. Sun, L. S. Wang, A. I. Boldyrev, “All-Metal Antiaromaticity in Sb4-Type Lanthanocene Anions“, Angew. Chem. Int. Ed. vol. 55, pp. 5531–5535 (2016)  DOI: 10.1002/anie.201600706

372. M. Piris, N. H. March, “Potential energy curves for P2 and P2+ constructed from a strictly N-representable natural orbital functional”, Phys. Chem. Liq., vol. 54, pp 797-801 (2016), DOI: 10.1080/00319104.2016.1166364

371. A. Deveson, D. Cremer, G. Frenking, M. Piris, S. Shaik, “Why Does C2 Cause so Many Problems?“, Chemistry Views (2016), Published Online DOI: 10.1002/chemv.201600022

370. R. Grande-Aztatzi, E. Formoso, J. M. Mercero, J. M. Matxain, S. J. Grabowski, J. M. Ugalde, “Structural and optical properties of the naked and passivated AlAu bimetallic nanoclusters” J. Chem. Phys., vol. 144, pp 114302 (2016) DOI: 10.1063/1.4943129

369. R. Grande-Aztatzi, J. M. Mercero, J. M. Ugalde, “The stability of biradicaloid versus closed-shell [E(μ-XR)]2 (E = P, As; X = N, P, As) rings. Does aromaticity play a role?” Phys. Chem. Chem. Phys., vol. 18, pp 11879-11884 (2016), DOI: 10.1039/C5CP07263H

368. S. J. Grabowski, “[FHF]−—The Strongest Hydrogen Bond under the Influence of External Interactions“, Crystals, vol. 6, pp 3-20 (2016) DOI: 10.3390/cryst6010003

367. E. Matito, “An electronic aromaticity index for large rings“, Phys. Chem. Chem. Phys., vol. 18, pp 11839-11846 (2016), DOI: 10.1039/C6CP00636A

366.  M. Rodríguez-Mayorga, E. Ramos-Cordoba, P. Salvador, M. Solà, E. Matito, “Bonding description of the Harpoon mechanism“, Mol. Phys., vol. 114, pp 1345 (2016) DOI: 10.1080/00268976.2015.1121297

365. E. Ruggiero, C. Garino, J. C. Mareque-Rivas, A. Habtemariam, L. Salassa, “Upconverting Nanoparticles Prompt Remote Near-Infrared Photoactivation of Ru(II) Complexes“, Chem. Eur. J., vol. 22, pp. 2801-2811 (2016), DOI: 10.1002/chem.201503991

364. R. Grande-Aztatzi, E. Formoso, J. I. Mujika, J. M. Ugalde, X. Lopez, “Phosphorylation Promotes Al(III) Binding to Proteins: GEGEGSGG as a case study”,  Phys. Chem. Chem. Phys., vol. 18, pp. 7197-7207 (2016), DOI: 10.1039/C5CP06379E

363. M. Piris, X. Lopez, J. M. Ugalde, “The Bond Order of C2 from an Strictly N-Representable Natural Orbital Energy Functional Perspective”,  Chem, Eur. J. vol. 22,  pp. 1-8 (2016), DOI: 10.1002/chem.201504491

362.  D. Casanova, A. I. Krylov,  “Quantifying local exciton, charge resonance, and multiexciton character in correlated wave functions of multichromophoric systems“, J. Chem. Phys. vol. 144, pp. 014102 (2016), DOI: 10.1063/1.4939222

361.  J. M. Matxain, J. M. Asua and F. Ruipérez,  “Design of new disulfide-based organic compounds for the improvement of self-healing materials“, Phys. Chem. Chem. Phys., vol. 18, pp. 1758-1780 (2016), DOI: 10.1039/C5CP06660C

360.  M. Piris, N. H. March, “Chemical and Ionization Potentials: Relation via the Pauli Potential and NOF Theory”, Int. J. Quantum Chem. vol. 116, pp. 805–818 (2016). DOI: 10.1002/qua.25039