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., Published Online (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., Published Online (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, Published Online (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

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

359. A. Heidenreich, “Laser energy deposition in nanodroplets and nuclear fusion driven by Coulomb explosion“, Adv. Chem. Phys. vol. 157, pp. 165 (2015). DOI: 10.1002/9781118959602.ch14

358. Q. Zhang, W.-L. Li, C. Xu, M. Chen, M. Zhou, J. Li, D. M. Andrada, G. Frenking “Formation and Characterization of the Boron Dicarbonyl Complex [B(CO)2]-“, Angew. Chem. vol. 127, pp. 11230 (2015); Angew. Chem. Int. Ed. vol. 54, pp. 11078 (2015), DOI: 10.1002/anie.201503686

357. T. J. Hadlington, J. Li, M. Hermann, A. Davey, G. Frenking, C. Jones, “Reactivity of Amido-Digermynes, LGeGeL (L = Bulky Amide), Towards Olefins and Related Molecules: Facile Reduction, C-H Activation and Reversible Cycloaddition of Unsaturated Substrate” , Organometallics vol. 34, pp. 3175 (2015), DOI: 10.1021/acs.organomet.5b00206

356.  J. Cioslowski, M. Piris, E. Matito,  “Robust validation of approximate 1-matrix functionals with few-electron harmonium atoms“, J. Chem. Phys. vol. 143, pp. 214101 (2015), DOI: 10.1063/1.4936583

355. J. Uranga, J. I. Mujika, J. M. Matxain, “·OH Oxidation Towards S- and OH- Containing Amino Acids”, J. Phys. Chem. B. vol. 119, pp 15430–15442 (2015). DOI: 10.1021/acs.jpcb.5b09825

354. X. Lopez, M. Piris, “PNOF5 Calculations Based on the “Thermodynamic Fragment Energy Method”: CnH2n+2 (n=1,10) and (FH)n (n=1,8) as test cases”, Theor. Chem. Acc., vol. 134, pp. 151  (2015). DOI: 10.1007/s00214-015-1756-x

353. E. Ramos-Cordoba, X. Lopez, M. Piris, E. Matito, “H4: A Challenging System For Natural Orbital Functional approximations”, J. Chem. Phys. vol. 143, pp. 164112 (2015). DOI: 10.1063/1.4934799

352. X. Lopez, M. Piris, F. Ruipérez, J. M. Ugalde, “Performance of PNOF6 for Hydrogen Abstraction Reactions“, J. Phys. Chem. A, vol. 119, pp. 6981 (2015). DOI: 10.1021/acs.jpca.5b01585.

351. M. Piris, N. H. March, “Low-lying Isomers of Free-space Halogen Clusters with Tetrahedral and Octahedral Symmetry in Relation to Stable Molecules Such as SF6“, J. Phys. Chem. A, vol. 119,  pp. 10190–10194,  (2015). DOI: 10.1021/acs.jpca.5b02788.

350. C. D. Cruz, P. R. Christensen, E. L. Chronister, D. Casanova, M. O. Wolf, C. J. Bardeen, “Sulfur-bridged terthiophene dimers: how sulfur oxidation state controls inter-chromophore electronic coupling“, J. Am. Chem. Soc., vol. 137, pp. 12552–12564, (2015). DOI: 10.1021/jacs.5b05457.

349. E. Formoso, J. I. Mujika, S. J. Grabowski, X. Lopez, “Aluminum and its effect in the equilibrium between folded/unfolded conformation of NADH“, J. Inorg. Biochem., vol. 152, pp. 139-146 (2015). DOI: 10.1016/j.jinorgbio.2015.08.017.

348. D. M. Andrada, G. Frenking, “Stabilization of Heterodiatomic SiC Through Ligand Donation: Theoretical Investigation of SiC(L)2 (L=NHCMe, CAACMe, PMe3)“, Angew. Chem. Int. Edit., vol. 54, pp. 12319–12324 (2015). DOI: 10.1002/anie.201502450.

347. L. Zhao, C. Jones, G. Frenking, “Reaction Mechanism of the Symmetry-Forbidden [2+2] Addition of Ethylene and Acetylene to Amido-Substituted Digermynes and Distannynes Ph2N- EE-NPh2, (E=Ge, Sn): A Theoretical Study“, Chem. Eur. J., vol. 21, pp. 12405–12413, (2015). DOI: 10.1002/chem.201501457.

346. N. Holzmann, M. Hermann, Gernot Frenking, “The boron–boron triple bond in NHC→BB←NHC“, Chem. Sci., vol. 6, pp. 4089-4094, (2015). DOI: 10.1039/C5SC01504A.

345. N. B. Luque, J. I. Mujika, E. Formoso, X. Lopez, “Aluminum interaction with 2,3-diphosphoglyceric acid. A computational study“, RSC Adv. vol. 5, pp. 63874 (2015). DOI: 10.1039/c5ra06796k.

344. S. J. Grabowski, “Triel Bonds, π-Hole-π-Electrons Interactions in Complexes of Boron and Aluminium Trihalides and Trihydrides with Acetylene and Ethylene“, Molecules vol. 20, pp. 11297-11316 (2015). DOI: 10.3390/molecules200611297.

343. J. M. Mercero, A. Boldyrev, G. Merino, J. M. Ugalde, “Recent developments and future prospects of all-metal aromatic compounds”, Chem. Soc. Rev., vol. 44, pp. 6519-6534 (2015) DOI: 10.1039/C5CS00341E.

342. J. M. Mercero, E. Matito, F. Ruipérez, I. Infante, X. Lopez, J. M. Ugalde, “The Electronic Structure of the Al3 Anion: Is it Aromatic?”, Chem. Eur. J., vol. 21, pp. 9610–9614 (2015). DOI: 10.1002/chem.201501350.

341. A. Ramirez-Manzanares, J. Peña, J. M. Azpiroz, G. Merino, “A hierarchical algorithm for molecular similarity (H-FORMS)”, J. Comput. Chem., vol. 36, pp. 1456–1466 (2015). DOI: 10.1002/jcc.23947.

340. J. M. Azpiroz, E. Mosconi, J. Bisquert, F. De Angelis, “
Defects Migration in Methylammonium Lead Iodide and their Role in Perovskite Solar Cells Operation
”, Energy Environ. Sci., vol. 8, pp. 2118-2127 (2015). DOI: 10.1039/C5EE01265A.

339. A. V. Luzanov, D. Casanova, X. Feng, A. I. Krylov, “Quantifying charge resonance and multiexciton character in coupled chromophores by charge and spin cumulant analysis”, J. Chem. Phys.,  vol. 142, pp. 224104 (2015). DOI: 10.1063/1.4921635.

338. J. M. Azpiroz, I. Infante, F. De Angelis, “First-Principles Modeling of Core/Shell Quantum Dot Sensitized Solar Cells”, J. Phys. Chem. C, vol. 119, pp. 12739–12748 (2015).   DOI: 10.1021/acs.jpcc.5b02987.

337. E. Axpe, A. B. García-Arribas, J. I. Mujika, D. Merida, A. Alonso, X. Lopez, J. A. Garcia, J. M. Ugalde, F. M. Goñi, F. Plazaola, “Ceramide increases free volume voids in DPPC membranes”, RSC Adv., vol. 5, pp. 44282-44290 (2015). DOI: 10.1039/C5RA05142H.

336. D. Casanova, “Bright Fission: Singlet Fission into a Pair of Emitting States”, J. Chem. Theory Comput., vol. 11, pp. 2642-2650 (2015). DOI: 10.1021/acs.jctc.5b00144.

335. A. Habtemariam, C. Garino, E. Ruggiero, S. Alonso-de Castro, J. C. Mareque-Rivas, L. Salassa, “Photorelease of Pyridyl Esters in Organometallic Ru(II) Arene Complexes”, Molecules, vol. 20, pp. 7276-7291 (2015). DOI: 10.3390/molecules20047276.

334. S. J. Grabowski, “Cleavage of hydrogen by activation at a single non-metal centre – towards new hydrogen storage materials”, Phys. Chem. Chem. Phys., vol. 17, pp. 13539-13546 (2015).  DOI: 10.1039/C5CP00219B.

333. J. M. Azpiroz, E. Ronca, F. de Angelis, “Photoinduced Energy Shift in Quantum-Dot-Sensitized TiO2: A First-Principles Analysis“, J. Phys. Chem. Lett., vol. 6, pp. 1423-1429 (2015).  DOI: 10.1021/acs.jpclett.5b00393.

332. S. C. Boehme, J. M. Azpiroz, Y. V. Aulin, F. C. Grozema, D. Vanmaekelbergh, L. D. A. Siebbeles, I. Infante, A. J. Houtepen, “Density of Trap States and Auger-mediated Electron Trapping in CdTe Quantum-Dot Solids“, Nano Lett., vol. 15, pp. 3056–3066 (2015).  DOI: 10.1021/acs.nanolett.5b00050.

331. M. Piris, N. H. March, “Is the Hartree-Fock prediction that the chemical potential m of non-relativistic netural atoms is equal to minus the ionization potential I sensitive to electron correlation?” Phys. Chem. Liq., vol. 53, pp. 696-705 (2015). DOI: 10.1021/acs.nanolett.5b00050

330. O. Varnavski, N. Abeyasinghe, J. Aragó, J.J. Serrano-Pérez, E. Ortí, J.T. López, K. Takimiya, D. Casanova, J. Casado, T. Goodson III, “High yield of triplet generation via intramolecular singlet exciton fission in a quinoidal bithiophene“, J. Phys. Chem. Lett., vol. 6, pp. 1375-1384 (2015); DOI: 10.1021/acs.jpclett.5b00198.

329. S. J. Grabowski, “π-Hole Bonds: Boron and Aluminum Lewis Acid Centers“, ChemPhysChem, vol. 16, pp. 1470–1479 (2015);  DOI: 10.1002/cphc.201402876.

328. E. Formoso, V. Limongelli, M. Parrinello, “Energetics and Structural Characterization of the large-scale Functional Motion of Adenylate Kinase“, Sci. Rep., vol. 5, pp. 8425 (2015);  DOI: 10.1038/srep08425.

327. D. Casanova, “Theoretical investigations of the perylene electronic structure: monomer, dimers and excimers”, Int. J. Quantum Chem., vol. 115, pp. 442-452 (2015). DOI: 10.1002/qua.24869

326. Ü. A. Laskay, Y. O. Tsybin, C. Garino, L. Salassa, A. Casini, “Gold fingers motives formation studied via high-resolution mass spectrometry and in-silico methods”, Chem. Commun., vol. 51, pp. 1612-1615 (2015). DOI:10.1039/c4cc07490d

325. J. M. Azpiroz, J. M. Ugalde, L. Etgar,   I. Infante,  F. de Angelis, “The Effect of TiO2 Morphology on the Electron Injection Efficiency in PbS Quantum Dot Solar Cells: a First-Principles Study“, Phys. Chem. Chem. Phys., vol. 17, pp. 6076-6086 (2015). DOI:10.1039/C4CP04976D

324. G. Merino,   R. Grande-Aztatzi,   J. L. Cabellos,   R. Islas,   I. Infante,   J. M. Mercero, A. Restrepo, “Planar Pentacoordinate Carbons in CBe54- Derivatives“, Phys. Chem. Chem. Phys., vol. 17, pp. 4620-4624 (2015).  DOI: 10.1039/C4CP05659K

323. C. Giansante, I. Infante, E. Fabiano, R. Grisorio, G. P. Suranna, and G. Gigli, “‘Darker-than-Black’ PbS Quantum Dots: Enhancing Optical Absorption of Colloidal Semiconductor Nanocrystals via Short Conjugated Ligands“, J. Am. Chem. Soc. vol. 137, pp. 1875–1886 (2015). DOI: 10.1021/ja510739q

322. E. Rezabal, J. M. Asua, J. M. Ugalde, “Homopolymerization of Ethylene by Palladium Phosphine Sulfonate Catalysts: The Role of Structural and Environmental Factors“, Organometallics, vol. 34,  pp. 373-380 (2015) DOI: 10.1021/om5011947

321. Y. Shao, …, D. Casanova, et al., “Advances in molecular quantum chemistry contained in the Q-Chem 4 program package“, Mol. Phys., vol. 113, pp. 184-215 (2015). DOI: 10.1080/00268976.2014.952696

320. S J. Grabowski, “Lewis acid–Lewis base interactions: From NFH3+⋯NCH and NF4+⋯NCH complexes to NFH3+⋯(NCH)n and NF4+⋯(NCH)n clusters” Comput. Theor. Chem., vol. 1053, pp. 289-297 (2015). DOI: 10.1016/j.comptc.2014.08.004

319. I. Alkorta, J. Elguero, S J. Grabowski, “Pnicogen and hydrogen bonds: complexes between PH3X+ and PH2X systems“, Phys. Chem. Chem. Phys., vol. 17, pp. 3261-3272 (2015). DOI:10.1039/c4cp04840g

 

318. E. Ramos-Cordoba, P. Salvador, M. Piris, E. Matito, “Two new constraints for the cumulant matrix“, Journal of Chemical Physics, vol.141, pp.234101 (2014). DOI: 10.1063/1.4903449

317. B. Escribano, E. Akhmatskaya, S. Reich, J. M. Azpiroz, “Multiple-time-stepping generalized hybrid Monte Carlo methods“, Journal of Computational Physics, vol.280, pp.1-20 (2014). DOI: 10.1016/j.jcp.2014.08.052

316. S. A. Yao, A. R. Corcos, I. Infante, E. A. Hillard, R. Clérac, J. F. Berry, “An” Intermediate Spin” Nickel Hydride Complex Stemming from Delocalized Ni2 (μ-H) 2 Bonding“, Journal of the American Chemical Society, vol.136, pp.13538 (2014). DOI: 10.1021/ja507342a

315. C.S. Suchand Sandeep, J. M. Azpiroz, W. H. Evers, S. C. Boehme, I. Moreels, S. Kinge, L. D. A. Siebbeles, I. Infante, A. J. Houtepen, “Epitaxially Connected PbSe Quantum-Dot Films: Controlled Neck Formation and Optoelectronic Properties“, ACS Nano, vol.8, iss.11, pp.11499–11511 (2014). DOI: 10.1021/nn504679k

314. C. Mari, V. Pierroz, R. Rubbiani, M. Patra, J. Hess, B. Spingler, L. Oehninger, J. Schur, I. Ott, L. Salassa, S. Ferrari, G. Gasser, “DNA Intercalating RuII Polypyridyl Complexes as Effective Photosensitizers in Photodynamic Therapy” Chemistry – A European Journal,  vol.20, pp.14421-14436 (2014). DOI: 10.1002/chem.201402796

313. S. Alvarez, B. Menjón, A. Falceto, D. Casanova, P. Alemany, “Stereochemistry of Complexes with Double and Triple Metal-Ligand Bonds: A Continuous Shape Measures Analysis” Inorganic Chemistry, vol.53, pp.12151-12163 (2014). DOI: 10.1021/ic5021077

312. S J. Grabowski, “Boron and other Triel Lewis Acid Centers: From Hypovalency to Hypervalency” ChemPhysChem, vol.15, pp.2985-2993 (2014). DOI: 10.1002/cphc.201402344

311. P. Alam, G. Kaur, C. Climent,  S. Pasha, D. Casanova, P. Alemany, A.R. Choudhury, I.R. Laskar, “New ‘Aggregation Induced Emission (AIE)’ Active Cyclometalated Iridium(III) Based Fluorescent Sensors: High Sensitivity for Mercury(II) Ions” Dalton Transactions, vol.43, pp.16431-16440 (2014). DOI: 10.1039/C4DT02266A

310. C. Climent, L. Cabau, D. Casanova, P. Wang, E. Palomares, “Molecular Dipole, Dye Structure and Electron Lifetime Relationship in Efficient Dye Sensitized Solar Cells Based on Donor-π-Acceptor Organic Sensitizers” Organic Electronics, vol.15, pp.3162-3172 (2014). DOI: 10.1016/j.orgel.2014.08.058

309. A. Falceto, D. Casanova, P. Alemany, S. Alvarez, “Distortions of π-Coordinated Arenes with Anionic Character” Chemistry – A European Journal,  vol.20, pp.14674-14689 (2014). DOI: 10.1002/chem.201403889

308. N. B. Luque, Jon I. Mujika, E. Rezabal, J. M. Ugalde, X. Lopez, “Mapping the affinity of aluminum(III) for biophosphates: interaction mode and binding affinity in 1:1 complexes” Physical Chemistry Chemical Physics, vol.16, pp.20107-20119 (2014). DOI: 10.1039/C4CP02770A

307. C. Climent, P. Alemany, D. Lee, J. Kim, D. Casanova, “Optical Properties of 4-Bromobenzaldehyde Derivatives in Chloroform Solution” Journal of Physical Chemistry A, vol.118, pp.6914-6921 (2014). DOI: 10.1021/jp505411r

306. M. Piris, “Interacting pairs in natural orbital functional theory” Journal of Chemical Physics, vol.141, 044107 (2014). DOI: 10.1063/1.4890653

305. M. Piris, N. H. March, “Weizsäcker inhomogeneity kinetic energy term for the inhomogeneous electron liquid characterizing some thirty homonuclear diatomic molecules at equilibrium and insight into Teller’s theorem in Thomas-Fermi statistical theory”, Physics and Chemitry of Liquids, vol.52, pp.804-814 (2014). http://dx.doi.org/10.1080/00319104.2014.937865

304. F. Feixas, M. Solà, J. M. Barroso, J. M. Ugalde, E. Matito, “New approximation to the third-order density. Application to the calculation of correlated multicenter indices“. Journal of Chemical Theory and Computation, vol.10, pp.3055-3065 (2014). DOI:10.1021/ct5002736

303. R. Rubbiani, L. Salassa, A. de Almeida, A. Casisni, I. Ott, “Cytotoxic Gold(I) N-heterocyclic Carbene Complexes with Phosphane Ligands as Potent Enzyme Inhibitors” ChemMedChem, vol.9, pp.1205, (2014). DOI:10.1002/cmdc.201400056

302. E. Jimenez-Izal, J. M. Azpiroz, R. Gupta, J. M. Matxain, J. M. Ugalde, “CdS nanoclusters doped with divalent atoms” Journal of Molecular Modeling, vol.20, pp.2227, (2014).  DOI: 10.1007/s00894-014-2227-3

301. A. A. Kornyshev, N. B. Luque, W. Schmickler, “Differential capacitance of ionic liquid interface with graphite: the story of two double layers” Journal of Solid State Electrochemistry, vol.18, pp.1345–1349, (2014).  DOI: 10.1007/s10008-013-2316-8

300. J. I. Mujika, J. M. Ugalde, X. Lopez, “Aluminum Interaction with Glutamate and α-Ketoglutarate. A Computational Study” The Journal of Physical Chemistry B, vol.118, iss.24, pp 6680–6686 (2014).  DOI: 10.1021/jp502724w

299. S. J. Grabowski, “Halogen bond with the multivalent halogen acting as the Lewis acid center” Chemical Physics Letters, vol.605-606, pp.131-136 (2014).  DOI: 10.1016/j.cplett.2014.05.029

298. S. C. Boehme, T. A. Walvis, I. Infante, F. C. Grozema, D. Vanmaekelbergh, L. D. A. Siebbeles, A. J. Houtepen, “Electrochemical Control over Photoinduced Electron Transfer and Trapping in CdSe-CdTe Quantum-Dot Solids“, ACSNANO, vol.8, pp.7067-7077 (2014).  DOI: 10.1021/nn501985e

297. J. M. Azpiroz, R. Islas, D. Moreno, M. A. Fernández-Herrera, S. Pan, P. K. Chattaraj, G. Martínez-Guajardo, J. M. Ugalde, G. Merino, “Carbo-Cages: A Computational Study“, The Journal of Organic Chemistry, vol.79, iss.12, pp.5463-5470 (2014).  DOI: 10.1021/jo500488c

296. I. R. Laskar, P. Alam, P. Das, N.R. Jana, C. Climent, P. Alemany, D. Casanova, A. Roychoudhury, M. Karanam, “Facile Tuning of the Aggregation Induced Emission Wavelength in a Common Framework of a Cyclometalated Iridium(III) Complex : Micellar Encapsulated Probe in Celluler Imaging “, Journal of Materials Chemistry C,  vol.2, pp.5615-5628 (2014). DOI: 10.1039/C4TC00466C

295. E. Jimenez-Izal, J. M. Mercero, J. M. Matxain, M. Audiffred, D. Moreno, G. Merino, J. M. Ugalde, “Doped Aluminum Cluster Anions: Size matters“, The Journal of Physical Chemistry A, vol.118, iss.24, pp.4309-4314 (2014).  DOI: 10.1021/jp501496b

294. D. Casanova, “Second-order perturbative corrections to the restricted active space configuration interaction with the hole and particle approach“, The Journal of Chemical Physics, vol.104, iss. 14, pp.144111 (2014).  DOI: 10.1063/1.4870638

293. J. M. Azpiroz,  F. De Angelis, “DFT/TDDFT Study of the Adsorption of N3 and N719 Dyes on ZnO (1010) Surfaces“, Journal of Physical Chemistry A, vol.118, pp.5885–5893 (2014).  DOI: 10.1021/jp501058x

292. J. I. Mujika, E. Rezabal, J. M. Mercero, F. Ruipérez, D. Costa, J. M. Ugalde, X. Lopez, “Aluminium in Biological Environments: A Computational Approach“, Computational and Structural Biotechnology Journal, vol.9, pp.1-13 (2014). DOI: 10.5936/csbj.201403002

291. I. Infante, J. M. Azpiroz, N. Gomez Blanco, E. Ruggiero, J. M. Ugalde, J. C. Mareque-Rivas, L. Salassa, “Quantum Dot Photoactivation of Pt(IV) Anticancer Agents: Evidence of an Electron Transfer Mechanism Driven by Electronic Coupling“, The Journal of Physical Chemistry C,  vol.118, iss.16, pp 8712–8721  (2014). DOI: 10.1021/jp501447q

290. M. Piris, J. M. Ugalde, “Perspective on Natural Orbital Functional Theory“, International Journal of Quantum Chemistry, vol.114, pp.1169-1175 (2014). DOI: 10.1002/qua.24663

289. D. Casanova, “How much tetraradical character is present in the Si6Ge9 cluster?“, Journal of Computational Chemistry, vol.35, iss.12, p.944-949 (2014). DOI: 10.1002/jcc.23580

288. S. J. Grabowski, “Clusters of Ammonium Cation—Hydrogen Bond versus σ-Hole Bond” ChemPhysChem, vol.15, iss. 5, pp.876-884 (2014).  DOI: 10.1002/cphc.201301176

287. J. M. Azpiroz, E. Mosconi, J. M. Ugalde, F. De Angelis, “Effect of Structural Dynamics on the Opto-Electronic Properties of Bare and Hydrated ZnS QDs” Journal of Physical Chemistry C, vol.118, iss.6, pp.3274-3284  (2014).  DOI: 10.1021/jp409182r

286. J. M. Azpiroz, J. M. Ugalde, I. Infante, “Benchmark Assessment of Density Functional Methods on Group II-VI MX (M= Zn, Cd; X= S, Se, Te) Quantum Dots” Journal of Chemical Theory and Computation, vol.10, iss.1, pp 76–89 (2014).  DOI: 10.1021/ct400513s

285. D. Casanova, “Electronic Structure Study of Singlet Fission in Tetracene Derivatives , Journal of Chemical Theory and Computation, vol.10, pp.324-334 (2014). DOI: 10.1021/ct4007635

284. M. Piris, F. Ruipérez, J. M. Matxain, “Assessment of the second-order perturbative corrections to PNOF5 , Molecular Physics, vol. 112, iss.5-6, pp.1-8 (2014). DOI: 10.1080/00268976.2013.854933

283. M. E. Alikhani, F. Fuster, B. Madebène, S. J Grabowski, “Topological Reaction Sites – Very Strong Chalcogen Bonds“, Physical Chemistry Chemical Physics, vol.16, p.2430-2442 (2014). DOI: 10.1039/C3CP54208D

282. S. J. Grabowski, “Tetrel bond – σ-hole bond being a preliminary stage of SN2 reaction“, Physical Chemistry Chemical Physics, vol.16, p.1824-1834 (2014). DOI: 10.1039/C3CP53369G

281. P. Lipkowski, S. J. Grabowski, “Could the lithium bond be classified as the σ-hole bond? – QTAIM and NBO analysis“, Chemical Physics Letters, vol.591, pp.113-118 (2014). DOI: 10.1016/j.cplett.2013.11.017

280. X. Lopez, M. Piris, M. Nakano, B. Champagne “Natural orbital functional calculations of molecular polarizabilities and second hyperpolarizabilities. The hydrogen molecule as a test case”, Journal of Physics B, vol.47, p.015101 (2014). DOI: 10.1088/0953-4075/47/1/015101

In progress

24. Irene Casademont ” Estudio Computacional de Moléculas Fotosensibilizadoras a partir de Descriptores del Enlace Químico y la Teoría del Funcional de la Densidad”, Directors: Eduard Matito, Eloy Ramos-Córdoba, Jesus M. Ugalde Uribe-Etxebarria.

23. Sebastian Sitkiewicz “Development of Density Functionals for the Calculation of Nonlinear Optical Properties”, Directors: Eduard Matito, Josep M. Luis, Jesus M. Ugalde Uribe-Etxebarria.

22. Mireia Via Nadal “To be announced”, Director: Eduard Matito.

21. Olatz Uranga Barandiaran “Computational studies on photophysical properties of molecular aggregates” Directors: David Casanova, Fréderic Castet, Xabier Lopez

20. Ion Mitxelena Etxeberria “Development and applications of NOFT”, Director: Mario Piris.

19. Gabriele dala Torre  “Computational Studies of New Aluminum Chelating Agents” Director: Xabier Lopez Pestaña.

18. Jon Uranga BarandiaranProtein Oxidation by the Attack of OH Radicals / OH Erradikalen Erasoen bidezko Proteinen OxidazioaDirectors: Jon M. Matxain Beraza, Jesus M. Ugalde Uribe-Etxebarria

Defended

17. Elisa Jimenez IzalStructure and Electronic Properties of Endohedrally Doped II-VI Hollow NanoclustersDirectors: Jon M. Matxain Beraza, Jesus M. Ugalde Uribe-Etxebarria

16Jon Mikel Azpiroz Apezetxea “Computational Modeling of Semiconductor Nanoclusters” (2014) Director: Jesus M. Ugalde Uribe-Etxebarria

15. Oier Lakuntza IrigoienMetanoaren aktibazioa hamargarren taldeko hidrido hidroxido/sulfhidrido katioien bitartez katalizatua” (2012) Director: Jesus M. Ugalde Uribe-Etxebarria.

14. Elena Formoso EstensoroTheoretical characterization of pentacovalent oxyphosporane intermediate structures of the hydrolysis of RNA catalyzed by RNase A” (2010) Director: Jose J. Lopez Pestaña.

13. Julen Larrucea CorcheroAluminio katioiaren aminoazido aromatikoen gaineko eraginaren azterketa konputazionala / Computational study of the effect of aluminum cation on aromatic aminoacids” (2009) Director: Jesus M. Ugalde Uribe-Etxebarria

12. Elixabete Rezabal Astigarraga “Binding and specificity of aluminum in proteins” (2007). Director: Jesus M. Ugalde Uribe-Etxebarria

11. Eider San SebastianStudy of protein-protein interactions involved in cancer metastases and autoimmune diseases. Design of new antimetastatic molecules” (2007) Directors: Jose J. Lopez Pestaña y Fernando P. Cossío.

10. Jon I. Mujika GorostidiTwisted amides: characterization of their electronic structure and analysis of their accelerated hydrolysis(2006) Director: José J. López Pestaña

9. Iñaki Silanes CristóbalEthylene polymerization by Group IV transition metal metallocenes” (2006) Director: Jesus M. Ugalde Uribe-Etxebarria.

8. Jon M. Matxain BerazaSmall clusters of II-VI materials” (2002). Director: Jesus M. Ugalde Uribe-Etxebarria. Doctorado Europeo. Premio Extraordinario de Doctorado 2003.ISBN: 84-8373-461-3. Publisher: Editorial Service of the University of the Basque Country.

7. Jose M. Mercero LarrazaAluminum(III) interactions with aminoacid chains” (2001) Director: Jesus M. Ugalde Uribe-Etxebarria. Doctorado Europeo. Premio Extraordinario de Doctorado 2001.

6. Arantxa Irigoras Balda, ”Water Dehydrogenation by First-Row Tansition Metals Cations: A Paradigm for Two-State Reactivity” (1999). Director: Jesus M. Ugalde Uribe-Etxebarria. Doctorado Europeo. ISBN: 84-8373-197-5. Publisher: Editorial Service of the University of the Basque Country.

5. Guillermo Roa ZubiaEstudio teorico de la estructura y reactividad de cetenas e isocianatos” (1999). Directors: Jesus M. Ugalde Uribe-Etxebarria, Fernando P. Cossío.

4. América Graciela García, ”Aplicaciones de la Teoría del Funcional de la Densidad a Enlaces (2e,3c) y Complejos de Transferencia de Carga” Premio Extraordinario de Doctorado (1997). Director: Jesus M. Ugalde Uribe-Etxebarria.

3. Elso Manuel Cruz, ”La Química del Catión P+. Reacciones en Condiciones Interestelares” (1997) Director: Jesus M. Ugalde Uribe-Etxebarria.

2. Xabier Lopez Pestaña, ”On The Gas-Phase Chemistry of P+: Ionic Clusters, Dioxides And Interstellar Chemistry” (1995) Director: J. M. Ugalde Uribe-Etxebarria. Doctorado Europeo. Premio Extraordinario de Doctorado (1995).

1. Maria Lourdes DomínguezDensidades y Distribuciones Bielectrónicas Atómicas y Moleculares a partir de Funciones de Onda Construidas con GTO’s”. Director: Jesus M. Ugalde Uribe-Etxebarria.

279. M. Piris, J. M. Matxain, X. Lopez, “The intrapair electron correlation in natural orbital functional theory“, Journal of Chemical Physics vol.139, p.234109 (2013). DOI: 10.1063/1.4844075

278. E. Jimenez-Izal, J. M. Matxain, M. Piris, J. M. Ugalde “Second-Row Transition-Metal Doping of (ZniSi), i = 12, 16 Nanoclusters: Structural and Magnetic Properties“, Computation, vol.1, iss.3, p. 31, (2013). DOI: 10.3390/computation1030031

277. A. Heidenreich, I. Last, S. Ron, J. Jortner, “Conversion of laser energy to nuclear energy driven by Coulomb explosion of nanostructures“, Molecular Physics, vol.111, p. 2108, (2013). DOI: 10.1080/00268976.2013.788746

276. I. Last, S. Ron, A. Heidenreich, J. Jortner, “Coulomb explosion of nanodroplets drives the conversion of laser energy to nuclear energy“, High Power Laser Science and Engineering, vol.1, p. 69, (2013). DOI: 10.1017/hpl.2013.10

275. C. Climent, D. Casanova, “Electronic structure calculations for the study of D-π-A organic sensitizers: Exploring polythiophene linkers“, Chemical Physics,  vol.423, p. 157-166, (2013). DOI: 10.1016/j.chemphys.2013.07.006

274. A. Hassan, T. C. Dinadayalane, S. J. Grabowski, J. Leszczynski, “Structural, Energetic, Spectroscopic and QTAIM Analyses of Cation-π Interactions Involving Mono- and Bi-Cyclic Ring Fused Benzene Systems“, Physical Chemistry Chemical Physics, vol.15, pp. 20839-20856 (2013). DOI: 10.1039/C3CP53927J

273. S. J. Grabowski, “σ-Hole Bond Versus Hydrogen Bond: From Tetravalent to Pentavalent N, P and As Atoms , Chemistry. A European Journal, vol.19, pp.14600-14611 (2013). DOI: 10.1002/chem.201302030

272. M. Piris, “Interpair electron correlation by second-order perturbative corrections to PNOF5″ , The Journal of Chemical Physics, vol.139, iss.6, pp.064111-7, (2013). DOI: 10.1063/1.4817946

271. P. González-Navarrete, M. Calatayud, J. Andrés, F. Ruipérez, D. Roca-Sanjuán “Toward an understanding of the hydrogenation reaction of MO2 gas-phase clusters (M = Ti, Zr and Hf)“, Journal of Physical Chemistry A, vol.117, iss.25, pp.5354-5364, (2013). DOI: 10.1021/jp4033589

270. O. Lakuntza, J. M. Matxain, F. Ruipérez, J. M. Ugalde, P. B. Armentrout “Quantum chemical study of the reactions between Pd+/Pt+ and H2O/H2S“, Chemistry – A European Journal, vol.19, iss.27, pp.8832-8838 (2013). DOI: 10.1002/chem.201300222

269. S. M. Huber, J. Scanlon, E. Jimenez-Izal, J. M. Ugalde, I. Infante “On the directionality of halogen bonding“, Physical Chemistry Chemical Physics, vol.15, pp.10350 (2013). DOI: 10.1039/C3CP50892G

268. S. J. Grabowski “Dihydrogen bond and X–H…σ interaction as sub-classes of hydrogen bond“, Journal of Physical Organic Chemistry, vol.26, iss.6, pp.452-459 (2013). DOI: 10.1002/poc.3109

267. J. M. Azpiroz, J. M. Matxain, I. Infante, X. Lopez, J. M. Ugalde “A DFT/TDDFT Study on the Optoelectronic Properties of the Amine-Capped Magic (CdSe)13 Nanocluster“, Physical Chemistry Chemical Physics, vol.15, pp.10996-11005 (2013). DOI: 10.1039/C3CP51687C

266. M. A. Garcia, C. Vietz, F. Ruipérez, M. D. Morse, I. Infante “Electronic spectroscopy and electronic structure of diatomic IrSi“, Journal of Chemical Physics, vol.138, iss.15, p.154306 (2013).  DOI: 10.1063/1.4801328

265. J. M. Matxain, F. Ruipérez, I. Infante, X. Lopez, J. M. Ugalde, G. Merino, M. Piris “Communication: Chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective“, Journal of Chemical Physics, vol.138, iss.15, p.151102 (2013). DOI: 10.1063/1.4802585

264. A. Kovács, I. Infante, L. Gagliardi “Theoretic study of the electronic spectra of neutral and cationic PaO and PaO2“, Structural Chemistry, vol.24, iss.3, pp.917-925 (2013). DOI: 10.1007/s11224-013-0251-z

263. S. J. Grabowski “Hydrogen and Halogen Bonds are Ruled by the Same Mechanisms“, Physical Chemistry Chemical Physics, vol.15, p.7249 (2013). DOI: 10.1039/C3CP50537E

262. S. J. Grabowski, I. Alkorta, J. Elguero “Complexes Between Dihydrogen and Amine, Phosphine and Arsine Derivatives. Hydrogen Bond vs. Pnictogen Interaction“, The Journal of Physical Chemistry A, vol.117, iss.15, p.3243 (2013). DOI: 10.1021/jp4016933

261. J. I. Mujika, J. Uranga, J. M. Matxain, “Computational Study on the Attack of .OH Radicals on Aromatic Amino Acids“, Chemistry – A European Journal, vol.19, pp.6862-6873 (2013). DOI: 10.1002/chem.201203862

260. S. J. Grabowski, “Non-covalent interactions – QTAIM and NBO analysis“, Journal of Molecular Modeling, vol.19, pp.4713-4721 (2013). DOI: 10.1007/s00894-012-1463-7

259. J. I. Mujika, J. M. Matxain, “Theoretical study of the pH-dependent antioxidant properties of vitamin C“, Journal of Molecular Modeling,  vol.19, iss.5, pp.1945 (2013). DOI: 10.1007/s00894-012-1465-5

258. J. M. Matxain, F. Ruipérez, M. Piris, “Computational study of Be2 using Piris natural orbital functionals“, Journal of Molecular Modeling, vol.19, iss.5, pp.1967 (2013) . DOI: 10.1007/s00894-012-1548-3

257. J. M. Azpiroz, D. Moreno, A. Ramírez-Manzanares, J. M. Ugalde, M. A. Méndez-Rojas, G. Merino, “Heavy periodane“, Journal of Molecular Modeling, vol.19, iss.5, pp.1953 (2013) . DOI: 10.1007/s00894-012-1553-6

256. S. J. Grabowski, “Cooperativity of hydrogen and halogen bond interactions“, Theoretical Chemistry Accounts, vol.132, p.1347 (2013). DOI: 10.1007/s00214-013-1347-7

255. F. Ruipérez, G. Merino, J. M. Ugalde, I. Infante, “Molecules with High Bond Orders and Ultrashort Bond Lengths: CrU, MoU, and WU“, Inorganic Chemistry,  vol.52, iss.6 p.2838-2843 (2013). DOI: 10.1021/ic301657c

254. B. Escribano, E. Akhmatskaya, J. I. Mujika, “Combining stochastic and deterministic approaches within high efficiency molecular simulations“, Central European Journal of Mathematics, vol.11, iss.4, p.787-799 (2013). DOI: 10.2478/s11533-012-0164-x

253. R. W. Góra, M. Maj and S. J. Grabowski, “Resonance-assisted hydrogen bonds revisited. Resonance stabilization vs. charge delocalization“, Physical Chemistry Chemical Physics, vol.15, p.2514-2522 (2013). DOI: 10.1039/c2cp43562d

252. M. Piris, “A natural orbital functional based on an explicit approach of the two-electron cumulant“, International Journal of Quantum Chemistry, vol.113, iss.5, p.620-630, (2013) . DOI: 10.1002/qua.24020

251. M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde “The one-electron picture in the Piris Natural Orbital Functional 5 (PNOF5)“, Theor. Chem. Acc., vol.132, p.1298, (2013) . DOI: 10.1007/s00214-012-1298-4

250. F. Ruipérez, M. Piris, J. M Ugalde and J. M. Matxain “The natural orbital functional theory of the bonding in Cr2, Mo2 and W2“, Physical Chemistry Chemical Physics, vol.15, p.2055-2062, (2013) . DOI: 10.1039/C2CP43559D

249. M. Piris, “Bounds on the PNOF5 natural geminal occupation numbers“, Computational and Theoretical Chemistry, vol.1003, p.123-126 (2013) . DOI: 10.1016/j.comptc.2012.07.016

248. E. Rezabal, F. Ruipérez, J. M. Ugalde “Quantum chemical study of the catalytic activation of methane by copper oxide and copper hydroxide cations“, Physical Chemistry Chemical Physics, vol.15, p.1148-1153, (2013) . DOI: 10.1039/c2cp43544f

247. I. Alkorta, S. J. Grabowski, “Preface: Non covalent interactions“, Computational and Theoretical Chemistry, vol.998, p.1 (2012),  DOI: /10.1016/j.comptc.2012.07.025

246. E. Jimenez-Izal, F. Chiatti, M. Corno, A. Rimola, and P. Ugliengo, “Glycine Adsorption at Nonstoichiometric (010) Hydroxyapatite Surfaces: A B3LYP Study“, The Journal of Physical Chemistry C, vol.116, iss.27, p.14561-14567, (2012) . DOI: 10.1021/jp304473p

245. A. C. Castro ,  G. Martínez-Guajardo ,  T. Johnson , J. M. Ugalde ,  Y. Wu ,  J. M. Mercero,  T. Heine,  K. J. Donald and G. Merino, “CBe5E (E = Al, Ga, In, Tl): planar pentacoordinate carbon in heptaatomic clusters“, Physical Chemistry Chemical Physics, vol.14, p.14764-14768, (2012) . DOI: 10.1039/C2CP40839B

244. S. J. Grabowski, “Non-covalent interactions in NH4+…(C2H2)n ammonium cation–acetylene clusters“, Computational and Theoretical Chemistry, vol.992, p.70-77, (2012) . DOI: 10.1016/j.comptc.2012.05.006

243. J. Wang, Y. Wang, J. M. Ugalde, “Electron-pair density decomposition for core-valence separable systems“, Journal of Computational Chemistry, vol.33, iss.28, p.2243-2249, (2012) . DOI: 10.1002/jcc.23059

242. F. Ruipérez, J.I. Mujika, J.M. Ugalde, C. Exley, X. Lopez, “Pro-oxidant activity of aluminum: Promoting the Fenton reaction by reducing Fe(III) to Fe(II)“, Journal of Inorganic Biochemistry, vol.117, p.118-123, (2012) . DOI: 10.1016/j.jinorgbio.2012.09.008

241. J. I. Mujika, B. Escribano, E. Akhmatskaya, J. M. Ugalde, X. Lopez, “Molecular Dynamics Simulations of Iron- and Aluminum-Loaded Serum Transferrin: Protonation of Tyr188 Is Necessary To Prompt Metal Release“, Biochemistry, vol.51, iss.35, p.7017-7027, (2012) . DOI: 10.1021/bi300584p

240. J. M. Azpiroz, I. Infante, X. Lopez, J. M. Ugalde, F. De Angelis, “A first-principles study of II-VI (II = Zn; VI = O, S, Se, Te) semiconductor nanostructures“, Journal of Materials Chemistry, vol.22, iss.40, p.21453-21465, (2012) . DOI: 10.1039/C2JM33744D

239. A. Heidenreich, I. Infante, J. M Ugalde, “Ion energetics in electron-rich nanoplasmas“, New Journal of Physics, vol.14, iss.7, p.075017, (2012) . DOI: 10.1088/1367-2630/14/7/075017

238. X. Lopez, F. Ruipérez, M. Piris, J. M. Matxain, E. Matito, J. M. Ugalde, “Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C-C and O-O Homolytic Bond Cleavage in Selected Molecules“, Journal of Chemical Theory and Computation, vol.8, iss.8, p.2646-2652, (2012) . DOI: 10.1021/ct300414t

237. Elisa Jimenez-Izal, Jon M. Matxain, Mario Piris, Jesus M. Ugalde, “Self-assembling endohedrally doped CdS nanoclusters: new porous solid phases of CdS“, Physical Chemistry Chemical Physics, vol.14, iss.27, p.9676-9682, (2012) . DOI: 10.1039/C2CP41273J

236. S. M. Huber, E. Jimenez-Izal, J. M. Ugalde, I. Infante, “Unexpected trends in halogen-bond based noncovalent adducts“, Chemical Communications, vol.48, iss.62, p.7708-7710, (2012) . DOI: 10.1039/C2CC33304J

235. J. M. Matxain, M. Piris, J. Uranga, X. Lopez, G. Merino, J. M. Ugalde, “The Nature of Chemical Bonds from PNOF5 Calculations“, ChemPhysChem, vol.13, iss.9, p.2297-2303, (2012) . DOI: 10.1002/cphc.201200205

234. S. J. Grabowski, R. Hoffmann, “Stabilizing H3: Or Are We Stabilizing a Proton?“, ChemPhysChem, vol.13, iss.9, p.2286-2288, (2012) . DOI: 10.1002/cphc.201200182

233. M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde, “The extended Koopmans theorem: Vertical ionization potentials from natural orbital functional theory“, The Journal of Chemical Physics, vol.136, iss.17, p.174116, (2012) . DOI: 10.1063/1.4709769

232. J. I. Mujika, J. M. Ugalde, X. Lopez, “Aluminum speciation in biological environments. The deprotonation of free and aluminum bound citrate in aqueous solution“, Physical Chemistry Chemical Physics, vol.14, iss.36, p.12465-12475, (2012) . DOI: 10.1039/C2CP40671C

231. T. Heine, G. Merino, “What Is the Maximum Coordination Number in a Planar Structure?“, Angewandte Chemie International Edition, vol.51, iss.18, p.4275-4276, (2012) . DOI: 10.1002/anie.201201166

230. E. Osorio, V. Villalobos, J. C. Santos, K. J. Donald, G. Merino, W. Tiznado, “Structure and stability of the Si4Lin (n=1-7) binary clusters“, Chemical Physics Letters, vol.522, p.67-71, (2012) . DOI: 10.1016/j.cplett.2011.11.078

229. R. Islas, T. Heine, G. Merino, “The Induced Magnetic Field“, Accounts of Chemical Research, vol.45, iss.2, p.215-228, (2012) . DOI: 10.1021/ar200117a

228. S. J. Grabowski, “QTAIM Characteristics of Halogen Bond and Related Interactions“, The Journal of Physical Chemistry A, vol.116, iss.7, p.1838-1845, (2012) . DOI: 10.1021/jp2109303

227. E. V. Ludeña, L. Echevarría, X. Lopez, J. M. Ugalde, “Non-Born-Oppenheimer electronic and nuclear densities for a Hooke-Calogero three-particle model: Non-uniqueness of density-derived molecular structure“, The Journal of Chemical Physics, vol.136, iss.8, p.084103, (2012) . DOI: 10.1063/1.3682244

226. J. M. Matxain, M. Piris, J. M. Mercero, X. Lopez, J. M. Ugalde, “sp3 Hybrid orbitals and ionization energies of methane from PNOF5“, Chemical Physics Letters, vol.531, p.272-274, (2012) . DOI: 10.1016/j.cplett.2012.02.041

225. J. M. Azpiroz, X. Lopez, J. M. Ugalde, I. Infante, “Modeling Surface Passivation of ZnS Quantum Dots“, The Journal of Physical Chemistry C, vol.116, iss.4, p.2740-2750, (2012) . DOI: 10.1021/jp209863p

224. J. I. Mujika, X. Lopez, A. J. Mulholland, “Mechanism of C-terminal intein cleavage in protein splicing from QM/MM molecular dynamics simulations“, Organic & Biomolecular Chemistry, vol.10, iss.6, p.1207-1218, (2012) . DOI: 10.1039/C1OB06444D

223. A. C. Castro, M. Audiffred, J. M. Mercero, J. M. Ugalde, M. A. Méndez-Rojas, G. Merino, “Planar tetracoordinate carbon in CE42- (E=Al,Tl) clusters“, Chemical Physics Letters, vol.519-520, p.29-33, (2012) . DOI: 10.1016/j.cplett.2011.11.030

222. O. Lakuntza, J. M. Matxain, F. Ruipérez, M. Besora, F. Maseras, J. M. Ugalde, M. Schlangen, H. Schwarz, “A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare [Ni(H)(OH)]+“, Physical Chemistry Chemical Physics, vol.14, iss.26, p.9306-9310, (2012) . DOI: 10.1039/C2CP23502A

221. K. R. Geethalakshmi, F. Ruipérez, S. Knecht, J. M. Ugalde, M. D. Morse, I. Infante, “An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools“, Physical Chemistry Chemical Physics, vol.14, iss.24, p.8732-8741, (2012) . DOI: 10.1039/C2CP40898H

220. J. M. Azpiroz, E. Mosconi, F. De Angelis, “Modeling ZnS and ZnO Nanostructures: Structural, Electronic, and Optical Properties“, The Journal of Physical Chemistry C, vol.115, iss.51, p.25219-25226, (2011) . DOI: 10.1021/jp2083709

219. S. J. Grabowski, “Halogen Bond and Its Counterparts: Bents Rule Explains the Formation of Nonbonding Interactions“, The Journal of Physical Chemistry A, vol.115, iss.44, p.12340-12347, (2011) . DOI: 10.1021/jp205019s

218. G. Martínez-Guajardo, Z. Gómez-Saldoval, D. F. Jana, P. Calaminici, C. Corminboeuf, G. Merino, “Can an eight n-electron bare ring be planar?“, Physical Chemistry Chemical Physics, vol.13, iss.46, p.20615-20619, (2011) . DOI: 10.1039/c1cp22415h

217. F. Feixas, J. Vandenbussche, P. Bultinck, E. Matito, M. Solà, “Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds“, Physical Chemistry Chemical Physics, vol.13, iss.46, p.20690-20703, (2011) . DOI: 10.1039/C1CP22239B

216. F. Feixas, E. Matito, J. Poater, M. Solà, “Understanding Conjugation and Hyperconjugation from Electronic Delocalization Measures“, The Journal of Physical Chemistry A, vol.115, iss.45, p.13104-13113, (2011) . DOI: 10.1021/jp205152n

215. F. Fuster, S. J. Grabowski, “Intramolecular Hydrogen Bonds: the QTAIM and ELF Characteristics“, The Journal of Physical Chemistry A, vol.115, iss.35, p.10078-10086, (2011) . DOI: 10.1021/jp2056859

214. S. Panigrahi, A. Bhattacharya, D. Bandyopadhyay, S. J. Grabowski, D. Bhattacharyya, S. Banerjee, “Wetting Property of the Edges of Monoatomic Step on Graphite: Frictional-Force Microscopy and ab Initio Quantum Chemical Studies“, The Journal of Physical Chemistry C, vol.115, iss.30, p.14819-14826, (2011) . DOI: 10.1021/jp2027466

213. S. J. Grabowski, “Red- and Blue-Shifted Hydrogen Bonds: the Bent Rule from Quantum Theory of Atoms in Molecules Perspective“, The Journal of Physical Chemistry A, vol.115, iss.45, p.12789-12799, (2011) . DOI: 10.1021/jp203908n

212. L. Andrews, X. Wang, B. Liang, F. Ruipérez, I. Infante, A. D. Raw, J. A. Ibers, “Matrix Infrared Spectroscopy and a Theoretical Investigation of SUO and US2“, European Journal of Inorganic Chemistry, vol.2011, iss.28, p.4457-4463, (2011) . DOI: 10.1002/ejic.201100561

211. B. Vlaisavljevich, P. Mir, C. J. Cramer, L. Gagliardi, I. Infante, S. T. Liddle, “On the Nature of Actinide- and Lanthanide-Metal Bonds in Heterobimetallic Compounds“, Chemistry – A European Journal, vol.17, iss.30, p.8424-8433, (2011) . DOI: 10.1002/chem.201100774

210. S. J. Grabowski, P. Lipkowski, “Characteristics of X-H···π Interactions: Ab Initio and QTAIM Studies“, The Journal of Physical Chemistry A, vol.115, iss.18, p.4765-4773, (2011) . DOI: 10.1021/jp2005327

209. I. Alkorta, J. Elguero, M. Solimannejad, S. J. Grabowski, “Dihydrogen Bonding vs Metal−σ Interaction in Complexes between H2and Metal Hydride”, The Journal of Physical Chemistry A, vol.115, iss.2, p.201-210, (2011) . DOI: 10.1021/jp1100544

208. J.I. Mujika, X. Lopez, E. Rezabal, R. Castillo, S. Marti, V. Moliner, J.M. Ugalde, “A QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH“, Journal of Inorganic Biochemistry, vol.105, iss.11, p.1446-1456, (2011) . DOI: 10.1016/j.jinorgbio.2011.07.019

207. F. Ruipérez, J. M. Ugalde, I Infante, “Electronic Structure and Bonding in Heteronuclear Dimers of V, Cr, Mo, and W: a CASSCF/CASPT2 Study“, Inorganic Chemistry, vol.50, iss.19, p.9219-9229, (2011) . DOI: 10.1021/ic200061h

206. S. J. Grabowski, “What Is the Covalency of Hydrogen Bonding?“, Chemical Reviews, vol.111, iss.4, p.2597-2625, (2011) . DOI: 10.1021/cr800346f

205. J. I. Mujika, F. Ruipérez, I. Infante, J. M. Ugalde, C. Exley, X. Lopez, “Pro-oxidant Activity of Aluminum: Stabilization of the Aluminum Superoxide Radical Ion“, The Journal of Physical Chemistry A, vol.115, iss.24, p.6717-6723, (2011) . DOI: 10.1021/jp203290b

204. X. Lopez, M. Piris, J. M. Matxain, F. Ruipérez, J. M. Ugalde, “Natural Orbital Functional Theory and Reactivity Studies of Diradical Rearrangements: Ethylene Torsion as a Case Study“, ChemPhysChem, vol.12, iss.9, p.1673-1676, (2011) . DOI: 10.1002/cphc.201100190

203. F. Ruipérez, F. Aquilante, J. M. Ugalde, I. Infante, “Complete vs Restricted Active Space Perturbation Theory Calculation of the Cr2 Potential Energy Surface“, Journal of Chemical Theory and Computation, vol.7, iss.6, p.1640-1646, (2011) . DOI: 10.1021/ct200048z

202. E. V. Ludeña, L. Echevarría, J. M. Ugalde, X. Lopez, A. Corella-Madueño, “Model for a biexciton in a lateral quantum dot based on exact solutions for the Hookean H2 molecule. I. Theoretical aspects“, International Journal of Quantum Chemistry, vol.111, iss.7-8, p.1808-1818, (2011) . DOI: 10.1002/qua.22818

201. M. Piris, X. Lopez, F. Ruiperez, J. M. Matxain, J. M. Ugalde, “A natural orbital functional for multiconfigurational states“, The Journal of Chemical Physics, vol.134, iss.16, p.164102, (2011) . DOI: 10.1063/1.3582792

200. E. Rezabal, J. Gauss, J. M. Matxain, R. Berger, M. Diefenbach, M. C. Holthausen, “Quantum chemical assessment of the binding energy of CuO+“, The Journal of Chemical Physics, vol.134, iss.6, p.064304, (2011) . DOI: 10.1063/1.3537797

199. A. Heidenreich, J. Jortner, “Kinetic energy distribution of multiply charged ions in Coulomb explosion of Xe clusters“, The Journal of Chemical Physics, vol.134, iss.7, p.074315, (2011) . DOI: 10.1063/1.3521476

198. E. Jimenez-Izal, J. M. Matxain, M. Piris, J. M. Ugalde, “Thermal Stability of Endohedral First-Row Transition-Metal TM@ZniSi Structures, i=12,16“, The Journal of Physical Chemistry C, vol.115, iss.16, p.7829-7835, (2011) . DOI: 10.1021/jp108640w

197. X. Lopez, F. Ruipérez, M. Piris, J. M. Matxain, J. M. Ugalde, “Diradicals and Diradicaloids in Natural Orbital Functional Theory“, ChemPhysChem, vol.12, iss.6, p.1061-1065, (2011) . DOI: 10.1002/cphc.201100136

196. J. I. Mujika, J. M. Ugalde, X. Lopez, “Computational evaluation of pKa  for oxygenated side chain containing amino acids interacting with Aluminum“, Theoretical Chemistry Accounts, vol.128, iss.4-6, p.477-484, (2011) . DOI: 10.1007/s00214-010-0807-6

195. B. B. Averkiev, M. Mantina, R. Valero, I. Infante, A. Kovacs, D. G. Truhlar, L. Gagliardi, “How accurate are electronic structure methods for actinoid chemistry?“, Theoretical Chemistry Accounts, vol.129, iss.3-5, p.657-666, (2011) . DOI: 10.1007/s00214-011-0913-0

194. G. Martínez-Guajardo, A. P. Sergeeva, A. I. Boldyrev, T. Heine, J. M. Ugalde, G. Merino, “Unravelling phenomenon of internal rotation in B13+ through chemical bonding analysis“, Chemical Communications, vol.47, iss.22, p.6242-6244, (2011) . DOI: 10.1039/C1CC10821B

193. J. M. Matxain, M. Piris, F. Ruipérez, X. Lopez, J. M. Ugalde, “Homolytic molecular dissociation in natural orbital functional theory“, Physical Chemistry Chemical Physics, vol.13, iss.45, p.20129-20135, (2011) . DOI: 10.1039/C1CP21696A

192. O. Lakuntza, J. M. Matxain, J. M. Ugalde, “Quantum Chemical Study of the Reaction between Ni+ and H2S“, ChemPhysChem, vol.11, iss.14, p.3172-3178, (2010) . DOI: 10.1002/cphc.200901020

191. J.M. Matxain, M. Piris, X. Lopez, J.M. Ugalde, “Complete basis set limit extrapolation calculations with PNOF3“, Chemical Physics Letters, vol.499, iss.1-3, p.164-167, (2010) . DOI: 10.1016/j.cplett.2010.09.004

190. E. Formoso, J. M. Matxain, X. Lopez, D. M. York, “Molecular Dynamics Simulation of Bovine Pancreatic Ribonuclease ACpA and Transition State-like Complexes“, The Journal of Physical Chemistry B, vol.114, iss.21, p.7371-7382, (2010) . DOI: 10.1021/jp909004y

189. V. V. Karasiev, X. Lopez, J. M. Ugalde, E. V. Ludeña, “Kinetic energy functionals: Exact ones from analytic model wave functions and approximate ones in orbital-free molecular dynamics”, International Journal of Modern Physics B, vol.24, iss.25-26, p.5139-5151, (2010) . DOI: 10.1142/S0217979210057274

188. Andreas Heidenreich, Joshua Jortner, “Effects of The Nanoplasma Electrons on Coulomb Explosion of Xenon Clusters“, The Journal of Physical Chemistry C, vol.114, iss.48, p.20636-20647, (2010) . DOI: 10.1021/jp105291u

187. B. Bankiewicz, S. Wojtulewski, S. J. Grabowski, “Intramolecular Double Proton Transfer from 2-Hydroxy-2-iminoacetic Acid to 2-Amino-2-oxoacetic Acid“, The Journal of Organic Chemistry, vol.75, iss.5, p.1419-1426, (2010) . DOI: 10.1021/jo9022414

186. M. Domagała, S. J. Grabowski, “Hydrocarbons as proton donors in CH⋯N and CHS hydrogen bonds“, Chemical Physics, vol.367, iss.1, p.1-6, (2010) . DOI: 10.1016/j.chemphys.2009.10.018

185. I. Infante, A. Kovacs, G. La Macchia, A. Rehaman M. Shahi, J. K. Gibson, L. Gagliardi, “Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment“, The Journal of Physical Chemistry A, vol.114, iss.19, p.6007-6015, (2010) . DOI: 10.1021/jp1016328

184. A. T. Dubis, M. Domagała, S. J. Grabowski, “Spectroscopic and theoretical studies on some new pyrrol-2-yl-chloromethyl ketones“, New Journal of Chemistry, vol.34, iss.3, p.556-566, (2010) . DOI: 10.1039/B9NJ00507B

183. B. Vlaisavljevich, L. Gagliardi, X. Wang, B. Liang, L. Andrews, I. Infante, “U and P4 Reaction Products: A Quantum Chemical and Matrix Isolation Spectroscopic Investigation“, Inorganic Chemistry, vol.49, iss.20, p.9230-9235, (2010) . DOI: 10.1021/ic100407e

182. I. Infante, L. Andrews, X. Wang, L. Gagliardi, “Noble Gas Matrices May Change the Electronic Structure of Trapped Molecules: The UO2(Ng)4 [Ng=Ne, Ar] Case“, Chemistry – A European Journal, vol.16, iss.43, p.12804-12807, (2010) . DOI: 10.1002/chem.201002549

181. J. M. Matxain, M. Piris, X. Lopez, J. M. Ugalde, “Thermally Stable Solids Based on Endohedrally Doped ZnS Clusters”, Chemistry – A European Journal, vol.15, iss.20, p.5138-5144, (2009) . DOI: 10.1002/chem.200802472

180. J. M. Matxain, D. Padro, M. Ristilä, A. Strid, L. A. Eriksson, “Evidence of High •OH Radical Quenching Efficiency by Vitamin B6“, The Journal of Physical Chemistry B, vol.113, iss.29, p.9629-9632, (2009) . DOI: 10.1021/jp903023c

179. J. I. Mujika, X. Lopez, A. J. Mulholland, “Modeling Protein Splicing: Reaction Pathway for C-Terminal Splice and Intein Scission“, The Journal of Physical Chemistry B, vol.113, iss.16, p.5607-5616, (2009) . DOI: 10.1021/jp808911p

178. M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde, “Communication: The role of the positivity N-representability conditions in natural orbital functional theory“, The Journal of Chemical Physics, vol.133, iss.11, p.111101, (2010) . DOI: 10.1063/1.3481578
177. S. J. Grabowski, J. M. Ugalde, “Ab initio calculations on C6H6···(HF)clusters — X–H···π hydrogen bond”, Canadian Journal of Chemistry, vol.88, iss.8, p.769-778, (2010) . DOI: 10.1139/V10-031

176. J. Larrucea, E. Rezabal, T. Marino, N. Russo, J. M. Ugalde, “Ab Initio Study of Microsolvated Al3+−Aromatic Amino Acid Complexes”, The Journal of Physical Chemistry B, vol.114, iss.27, p.9017-9022, (2010) . DOI: 10.1021/jp101874p

175. S. J. Grabowski, J. M. Ugalde, “Bond Paths Show Preferable Interactions: Ab Initio and QTAIM Studies on the X−H···π Hydrogen Bond“, The Journal of Physical Chemistry A, vol.114, iss.26, p.7223-7229, (2010) . DOI: 10.1021/jp103047p

174. S. J. Grabowski, J. M. Ugalde, “High-level ab initio calculations on low barrier hydrogen bonds and proton bound homodimers“, Chemical Physics Letters, vol.493, iss.1-3, p.37-44, (2010) . DOI: 10.1016/j.cplett.2010.05.008

173. J. M. Matxain, E. Rezabal, X. Lopez, J. M. Ugalde, L. Gagliardi, “Erratum: Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer [J. Chem. Phys. 128, 194315 (2008)]“, The Journal of Chemical Physics, vol.132, iss.13, p.39901, (2008) . DOI: 10.1063/1.3372793

172. E. Jimenez-Izal, J. M. Matxain, M. Piris, J. M. Ugalde, “Structure and Stability of the Endohedrally Doped (X@CdiSi)i=4,9,12,15,16q=0,±1, X = Na, K, Cl, Br, Nanoclusters”, The Journal of Physical Chemistry C, vol.114, iss.6, p.2476-2483, (2010) . DOI: 10.1021/jp909357c

171. M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde, “Communications: Accurate description of atoms and molecules by natural orbital functional theory“, The Journal of Chemical Physics, vol.132, iss.3, p.031103, (2010) . DOI: 10.1063/1.3298694

170. X. Lopez, M. Piris, J. M. Matxain, J. M. Ugalde, “Performance of PNOF3 for reactivity studies: X[BO] and X[CN] isomerization reactions (X = H, Li) as a case study“, Physical Chemistry Chemical Physics, vol.12, iss.40, p.12931-[], (2010) . DOI: 10.1039/C003379K

169. G. González, J. M. Ugalde, J. C. de la Cal, J. M. Asua, “Synthesis of Cationic Polyelectrolytes by Inverse Microemulsion Polymerization“, Macromolecular Rapid Communications, vol.30, iss.23, p.2036-2041, (2009) . DOI: 10.1002/marc.200900528

168. M. Piris, J. M. Ugalde, “Iterative diagonalization for orbital optimization in natural orbital functional theory“, Journal of Computational Chemistry, vol.30, iss.13, p.2078-2086, (2009) . DOI: 10.1002/jcc.21225

167. M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde, “Spin conserving natural orbital functional theory“, The Journal of Chemical Physics, vol.131, iss.2, p.021102, (2009) . DOI: 10.1063/1.3180958

166. W. Tiznado, N. Perez-Peralta, R. Islas, A. Toro-Labbe, J. M. Ugalde, Gabriel Merino, “Designing 3-D Molecular Stars“, Journal of the American Chemical Society, vol.131, iss.26, p.9426-9431, (2009) . DOI: 10.1021/ja903694d

165. J. M. Mercero, M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde, “Sandwich Complexes of the Metalloaromatic η3-Al3R3 Ligand“, Journal of the American Chemical Society, vol.131, iss.20, p.6949-6951, (2009) . DOI: 10.1021/ja8095043

164. J. Pearson, P. Gill, J. M. Ugalde, R. J. Boyd, “Can correlation bring electrons closer together?“, Molecular Physics, vol.107, iss.8, p.1089-1093, (2009) . DOI: 10.1080/00268970902740563

163. N. Russo, M. J. Ramos, J. M. Ugalde, L. A. Eriksson, “Special issue: Proceedings of the 3rd Theoretical Biophysics Symposium – Cetraro, Italy, June 16-20, 2007. Introduction“, International Journal of Quantum Chemistry, vol.108, iss.11, p.1873-1873, (2008) . DOI: 10.1002/qua.21776

162. M. Piris, X. Lopez, J. M. Ugalde, “Natural orbital functional description of van der Waals interactions: A case study of the effect of the basis set for the helium dimer“, International Journal of Quantum Chemistry, vol.108, iss.10, p.1660-1663, (2008) . DOI: 10.1002/qua.21572

161. M. Piris, J. M. Matxain, J. M. Ugalde, “Piris natural orbital functional study of the dissociation of the radical helium dimer“, The Journal of Chemical Physics, vol.129, iss.1, p.014108, (2008) . DOI: 10.1063/1.2950094

160. M. Piris, X. Lopez, J. M. Ugalde, “Electron-pair density relaxation holes”, The Journal of Chemical Physics, vol.128, iss.21, p.214105, (2008) . DOI: 10.1063/1.2937456

159. J. M. Matxain, E. Rezabal, X. Lopez, J. M. Ugalde, L. Gagliardi, “Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer“, The Journal of Chemical Physics, vol.128, iss.19, p.194315, (2008) . DOI: 10.1063/1.2920480

158. M. Piris, X. Lopez, J. M. Ugalde, “Correlation holes for the helium dimer“, The Journal of Chemical Physics, vol.128, iss.13, p.134102, (2008) . DOI: 10.1063/1.2883959

157. J. M. Matxain, E. Formoso, J. M. Mercero, M. Piris, X. Lopez, J. M. Ugalde, “Magnetic Endohedral Transition-Metal-Doped Semiconduncting-Nanoclusters“, Chemistry – A European Journal, vol.14, iss.28, p.8547-8554, (2008) . DOI: 10.1002/chem.200800376

156. J. M. Matxain, M. Piris, E. Formoso, J. M. Mercero, X. Lopez, J. M. Ugalde, “Endohedral Stannaspherenes Mn@Sn12 and its Dimer: Ferromagnetic or Antiferromagnetic?“, ChemPhysChem, vol.8, iss.14, p.2096-2099, (2007) . DOI: 10.1002/cphc.200700428

155. E. Rezabal, J. M. Mercero, X. Lopez, J. M. Ugalde, “Protein Side Chains Facilitate Mg/Al Exchange in Model Protein Binding Sites“, ChemPhysChem, vol.8, iss.14, p.2119-2124, (2007) . DOI: 10.1002/cphc.200700335

154. J.M. Matxain, L.A. Eriksson, J.M. Mercero, X. Lopez, M. Piris, J.M. Ugalde, J. Poater, E. Matito, M. Sola, “New Solids Based on B12N12 Fullerenes“, Journal of Physical Chemistry C, vol.111, iss.36, p.13354-13360, (2007) . DOI: 10.1021/jp073773j

153. E. Rezabal, T. Marino, J. M. Mercero, N. Russo, J. M. Ugalde, “Assessment of Approximate Density Functional Methods for the Study of the Interactions of Al(III) with Aromatic Amino Acids“, Journal of Chemical Theory and Computation, vol.3, iss.5, p.1830-1836, (2007) . DOI: 10.1021/ct700027n

152. E. Rezabal, J. M. Mercero, X. Lopez, J. M. Ugalde, “A theoretical study of the principles regulating the specificity for Al(III) against Mg(II) in protein cavities“, Journal of Inorganic Biochemistry, vol.101, iss.9, p.1192-1200, (2007) . DOI: 10.1016/j.jinorgbio.2007.06.010

151. J. Wang, Y. Wang, S. Lv, J. M. Ugalde, “Electron correlation in the GK state of the hydrogen molecule“, The Journal of Chemical Physics, vol.127, iss.7, p.074307, (2007) . DOI: 10.1063/1.2768531

150. E. Rezabal, T. Marino, J. M. Mercero, N. Russo, J. M. Ugalde, “Complexation of AlIII by Aromatic Amino Acids in the Gas Phase“, Inorganic Chemistry, vol.46, iss.16, p.6413-6419, (2007) . DOI: 10.1021/ic7004776

149. M. Piris, X. Lopez, J. M. Ugalde, “Dispersion interactions within the Piris natural orbital functional theory: The helium dimer“, The Journal of Chemical Physics, vol.126, iss.21, p.214103, (2007) . DOI: 10.1063/1.2743019

148. J. M. Matxain, L. A. Eriksson, E. Formoso, M. Piris, J. M. Ugalde, “Endohedral (X@ZniSi)i=4-160,±, Nanoclusters, X = Li, Na, K, Cl, Br“, Journal of Physical Chemistry C, vol.111, iss.9, p.3560-3565, (2007) . DOI: 10.1021/jp0668697

147. L. A. Eriksson, N. Russo, J. M. Ugalde, “Second International Theoretical Biophysics Symposium, Örebro University, Sweden, June 28-July 1, 2005“, International Journal of Quantum Chemistry, vol.107, iss.2, p.259-260, (2007) . DOI: 10.1002/qua.21186

146. J. Wang, L. Zhang, Y. Wang, J. M. Ugalde, “Electron correlation in the 3 1Σg+ and 2 1Σu+ excited state lithium molecule“, The Journal of Chemical Physics, vol.125, iss.23, p.234102, (2006) . DOI: 10.1063/1.2404665

145. J. Wang, J. M. Mercero, I Silanes, J. M. Ugalde, “Counterintuitive effects of the electron correlation in the first-excited 1Σ+g state of the hydrogen molecule“, Europhysics Letters, vol.76, iss.5, p.808-814, (2006) . DOI: 10.1209/epl/i2006-10335-x

144. S. Chiodo, I. Rivalta, M. C. Michelini, N. Russo, E. Sicilia, J. M. Ugalde, “Activation of Methane by the Iron Dimer Cation. A Theoretical Study“, The Journal of Physical Chemistry A, vol.110, iss.45, p.12501-12511, (2006) . DOI: 10.1021/jp064611a

143. X. Lopez, J. M. Ugalde, L. Echevarría, E. Ludeña, “Exact non-Born-Oppenheimer wave functions for three-particle Hookean systems with arbitrary masses“, Physical Review A, vol.74, iss.4, p.042504, (2006) . DOI: 10.1103/PhysRevA.74.042504

142. I. Silanes, J. M. Mercero, J. M. Ugalde, “Comparison of Ti, Zr, and Hf as Cations for Metallocene-Catalyzed Olefin Polymerization“, Organometallics, vol.25, iss.19, p.4483-4490, (2006) . DOI: 10.1021/om050790r

141. J. M. Matxain, L. A. Eriksson, J. M. Mercero, J. M. Ugalde, E. Spano, S. Hamad, C R. A Catlow, “Electronic excitation energies of ZniSnanoparticles“, Nanotechnology, vol.17, iss.16, p.4100-4105, (2006) . DOI: 10.1088/0957-4484/17/16/018

140. J. M. Mercero, E. Formoso, J. M. Matxain, L. A. Eriksson, J. M. Ugalde, “Sandwich Complexes Based on the All-Metal Al4-2 Aromatic Ring“, Chemistry – A European Journal, vol.12, iss.17, p.4495-4502, (2006) . DOI: 10.1002/chem.200600106

139. X. Lopez, J. M. Ugalde, E. V. Ludeña, “Exact non-Born-Oppenheimer wave function for the Hooke-Calogero model of the H2 molecule“, The European Physical Journal D, vol.37, iss.3, p.351-359, (2006) . DOI: 10.1140/epjd/e2006-00024-4

138. E. Rezabal, J. M. Mercero, X. Lopez, J. M. Ugalde, “A study of the coordination shell of aluminum(III) and magnesium(II) in model protein environments: Thermodynamics of the complex formation and metal exchange reactions“, Journal of Inorganic Biochemistry, vol.100, iss.3, p.374-384, (2006) . DOI: 10.1016/j.jinorgbio.2005.12.007

137. X. Lopez, J. M. Ugalde, E. V. Ludeña, “Extracular densities of the non-Born-Oppenheimer Hookean H2 molecule“, Chemical Physics Letters, vol.412, iss.4-6, p.381-385, (2005) . DOI: 10.1016/j.cplett.2005.07.015

136. A. H. Ilkhechi, J. M. Mercero, I. Silanes, M. Bolte, M. Scheibitz, H. W. Lerner, J. M. Ugalde, M. Wagner, “A Joint Experimental and Theoretical Study of Cation-π Interactions: Multiple-Decker Sandwich Complexes of Ferrocene with Alkali Metal Ions (Li+, Na+, K+, Rb+, Cs+)“, Journal of the American Chemical Society, vol.127, iss.30, p.10656-10666, (2005) . DOI: 10.1021/ja051544%2B

135. E. V. Ludena, X. Lopez, J. M. Ugalde, “Non-BornOppenheimer treatment of the H2 Hookean molecule“, The Journal of Chemical Physics, vol.123, iss.2, p.024102, (2005) . DOI: 10.1063/1.1940611

134. I. Silanes, J. M. Ugalde, “Comparative Study of Various Mechanisms for Metallocene-Catalyzed α-Olefin Polymerization“, Organometallics, vol.24, iss.13, p.3233-3246, (2005) . DOI: 10.1021/om0503139

133. E. G. Valderrama, J. M. Ugalde, “Electron correlation studies by means of local-scaling transformations and electron-pair density functions“, Journal of Mathematical Chemistry, vol.37, iss.3, p.211-231, (2005) . DOI: 10.1007/s10910-004-1465-5

132. S. Hamad, C. R. A. Catlow, E. Spano, J. M. Matxain, J. M. Ugalde, “Structure and Properties of ZnS Nanoclusters“, The Journal of Physical Chemistry B, vol.109, iss.7, p.2703-2709, (2005) . DOI: 10.1021/jp0465940

131. J. M. Mercero, J. M. Matxain, X. Lopez, D. M. York, A. Largo, L. A. Eriksson, J. M. Ugalde, “Theoretical Methods That Help Understanding the Structure and Reactivity of Gas Phase Ions“, International Journal of Mass Spectrometry, vol.240, iss.1, p.37-99, (2005) . DOI: 10.1016/j.ijms.2004.09.018

130. J. M. Matxain, J. M. Mercero, A. Irigoras, J. M. Ugalde, “Discordant results on the FeO + H2 reaction reconciled by Quantum Monte Carlo theory”“, Molecular Physics, vol.102, iss.23-24, p.2635-2637, (2004) . DOI: 10.1080/00268970412331292768

129. J. M. Matxain, J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Clusters of II-VI Materials: CdiXi, X: S, Se, Te; i≤15.“, The Journal of Physical Chemistry A, vol.108, iss.47, p.10502-10508, (2004) . DOI: 10.1021/jp037195s

128. J. M. Ugalde, L. A. Eriksson, “Introduction. Proceedings from the Theoretical Biophysics Symposium“, International Journal of Quantum Chemistry, vol.98, iss.4, p.343-343, (2004) . DOI: 10.1002/qua.20067

127. J. M. Mercero, J. M. Matxain, E. Rezabal, X. Lopez, J. M. Ugalde, “The first solvation shell of aluminum (III) and magnesium (II) cations in a protein model environment“, International Journal of Quantum Chemistry, vol.98, iss.4, p.409-424, (2004) . DOI: 10.1002/qua.20075

126. J. M. Ugalde, B. Dunietz, A. Dreuw, M. Head-Gordon, R. J. Boyd, “The Spin Dependence of the Spatial Size of Fe(II) and of the Structure of Fe(II)-Porphyrins“, The Journal of Physical Chemistry A, vol.108, iss.21, p.4653-4657, (2004) . DOI: 10.1021/jp0489119

125. J. M. Mercero, J. M. Ugalde, “Sandwich-Like Complexes Based on All-Metal (Al4-2) Aromatic Compounds”, Journal of the American Chemical Society, vol.126, iss.11, p.3380-3381, (2004) . DOI: 10.1021/ja039074b

124. S. Chiodo, O. Kondakova, M. C. Michelini, N. Russo, E. Sicilia, A. Irigoras, J. M. Ugalde, “Theoretical Study of Two-State Reactivity of Transition Metal Cations: The Difficult Case of Iron Ion Interacting with Water, Ammonia, and Methane“, The Journal of Physical Chemistry A, vol.108, iss.6, p.1069-1081, (2004) . DOI: 10.1021/jp036558l

123. E. V. Ludeña, J. M. Ugalde, X. Lopez, J. Fernandez-Rico, G. Ramírez, “A reinterpretation of the nature of the Fermi hole“, The Journal of Chemical Physics, vol.120, iss.2, p.540-547, (2004) . DOI: 10.1063/1.1630024

122. J. M. Mercero, J. M. Matxain, J. M. Ugalde, “Mono- and Multidecker Sandwich-Like Complexes of the Tetraazacyclobutadiene Aromatic Ring“, Angewandte Chemie International Edition, vol.43, iss.41, p.5485-5488, (2004) . DOI: 10.1002/anie.200460498

121. J. M. Mercero, J. I. Mujika, J. M. Matxain, X. Lopez, J. M. Ugalde, “Incremental binding free energies of aluminum (III) vs. magnesium (II) complexes“, Chemical Physics, vol.295, iss.2, p.175-184, (2003) . DOI: 10.1016/j.chemphys.2003.08.031

120. J. M. Matxain, J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Clusters of Group II-VI Materials: CdiOi i≤15“, The Journal of Physical Chemistry A, vol.107, iss.46, p.9918-9923, (2003) . DOI: 10.1021/jp035226d

119. J. M. Matxain, J. M. Ugalde, M. D. Towler, R. J. Needs, “Stability and Aromaticity of BiNi Rings and Fullerenes”, The Journal of Physical Chemistry A, vol.107, iss.46, p.10004-10010, (2003) . DOI: 10.1021/jp036296n

118. I. Silanes, H. J. J. Van Dam, J. M. Ugalde, “Minimal dipole charge for a dipole-bound dianion“, Molecular Physics, vol.101, iss.16, p.2529-2532, (2003) . DOI: 10.1080/0026897031000137715

117. J. M. Matxain, J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Electronic Excitation Energies of ZniOi Clusters“, Journal of the American Chemical Society, vol.125, iss.31, p.9494-9499, (2003) . DOI: 10.1021/ja0264504

116. A. Irigoras, M. C. Michelini, E. Sicilia, N. Russo, J. M. Mercero, J. M. Ugalde, “The electronic states of Fe2+“, Chemical Physics Letters, vol.376, iss.3-4, p.310-317, (2003) . DOI: 10.1016/S0009-2614(03)00988-6

115. R. Pis Diez, J. A. Alonso, J. M. Matxain, J. M. Ugalde, “Electronic metastable bound states of Mn22+ and Co22+“, Chemical Physics Letters, vol.372, iss.1-2, p.82-89, (2003) . DOI: 10.1016/S0009-2614(03)00365-8

114. J. M. Mercero, J. M. Matxain, X. Lopez, J. E. Fowler, J. M. Ugalde, “Aluminum (III) interactions with the side chains of aromatic aminoacids“, International Journal of Quantum Chemistry, vol.90, iss.2, p.859-881, (2002) . DOI: 10.1002/qua.952

113. I. Silanes, J. M. Mercero, J. M. Ugalde, “Atomic charge states in a weakly coupled plasma environment“, Physical Review E, vol.66, iss.2, p.026408, (2002) . DOI: 10.1103/PhysRevE.66.026408

112. J. M. Ugalde, “Binding of Carbon Rings to a Graphite Plane“, The Journal of Physical Chemistry B, vol.106, iss.27, p.6871-6874, (2002) . DOI: 10.1021/jp020470a

111. M. J. Fernandez-Berridi, J. J. Iruin, L. Irusta, J. M. Mercero, J. M. Ugalde, “Hydrogen-Bonding Interactions between Formic Acid and Pyridine“, The Journal of Physical Chemistry A, vol.106, iss.16, p.4187-4191, (2002) . DOI: 10.1021/jp014128u

110. J. M. Ugalde, “Preface. Proceedings of the International Conference on “Electronic Structure: Predictions and Applications”“, International Journal of Quantum Chemistry, vol.86, iss.1, p.1-1. (2004) . DOI: 10.1002/qua.10072

109. E. Valderrama, J. M. Ugalde, “Role of electron-electron coalescence density in density functional theory“, International Journal of Quantum Chemistry, vol.86, iss.1, p.40-45, (2002) . DOI: 10.1002/qua.1618

108. J. M. Matxain, J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Small clusters of group-(II-VI) materials: ZniXi, X=Se,Te, i=1-9“, Physical Review A, vol.64, iss.5, p.053201, (2001) . DOI: 10.1103/PhysRevA.64.053201

107. E. Valderrama, X. Fradera, J. M. Ugalde, “Determination of the integrated x-ray scattering intensities through the electron-pair relative-motion density at the origin“, Physical Review A, vol.64, iss.4, p.044501, (2001) . DOI: 10.1103/PhysRevA.64.044501

106. J. M. Mercero, A. Irigoras, X. Lopez, J. E. Fowler, J. M. Ugalde, “Aluminum (III) Interactions with Sulfur-Containing Amino Acid Chains“, The Journal of Physical Chemistry A, vol.105, iss.31, p.7446-7453, (2001) . DOI: 10.1021/jp0112121

105. E. Valderrama, X. Fradera, J. M. Ugalde, “Electron-electron counterbalance density for molecules: Exchange and correlation effects“, The Journal of Chemical Physics, vol.115, iss.5, p.1987-1994, (2001) . DOI: 10.1063/1.1384417

104. J. M. Matxain, A. Irigoras, J. E. Fowler, J. M. Ugalde, “Electronic excitation energies of  ZniSi clusters“, Physical Review A, vol.64, iss.1, p.053201, (2000) . DOI: 10.1103/PhysRevA.64.053201

103. A. Irigoras, J. M. Mercero, I. Silanes, J. M. Ugalde, “The FerroceneLithium Cation Complex in the Gas Phase“, Journal of the American Chemical Society, vol.123, iss.21, p.5040-5043, (2001) . DOI: 10.1021/ja003103q

102. C. Sarasola, J.E. Fowler, J.M. Elorza, J.M. Ugalde, “On the critical stability of dipole bound dianions“, Chemical Physics Letters, vol.337, iss.4-6, p.355-360, (2001) . DOI: 10.1016/S0009-2614(01)00222-6

101. E. Valderrama, J. M. Mercero, J. M. Ugalde, “The separation of the dynamical and non-dynamical electron correlation effects“, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.34, iss.3, p.275-283, (2001) . DOI: 10.1088/0953-4075/34/3/306

100. J. M. Matxain, A. Irigoras, J. E. Fowler, J. M. Ugalde, “Electronic excitation energies of small  ZniSi clusters“, Physical Review A, vol.63, iss.1, p.013202, (2000) . DOI: 10.1103/PhysRevA.63.013202

99. J. M. Matxain, J. E. Fowler, J. M. Ugalde, “Small clusters of II-VI materials: ZniOi, i=1-9“, Physical Review A, vol.62, iss.5, p.053201, (2000) . DOI: 10.1103/PhysRevA.62.053201

98. Xavier Fradera, Miquel Duran, Elmer Valderrama, Jesus Ugalde, “Charge-density concentration and electron-electron coalescence density in atoms and molecules“, Physical Review A, vol.62, iss.3, p.034502, (2000) . DOI: 10.1103/PhysRevA.62.034502

97. I. Silanes, J.M. Ugalde, R.J. Boyd, “Cusp conditions for non-Coulombic interactions“, Journal of Molecular Structure: THEOCHEM, vol.527, iss.1-3, p.27-33, (2000) . DOI: 10.1016/S0166-1280(00)00475-9

96. J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Aluminum(III) Interactions with the Acid Derivative Amino Acid Chains“, The Journal of Physical Chemistry A, vol.104, iss.30, p.7053-7060, (2000) . DOI: 10.1021/jp992415g

95. J. M. Matxain, J. E. Fowler, J. M.  Ugalde, “Small clusters of II-VI materials: ZniSi, i=19“, Physical Review A, vol.61, iss.5, p.053201, (2000). DOI: 10.1103/PhysRevA.61.053201

94. A. Garcia, J.M. Elorza, J.M. Ugalde, “Density functional studies of the na charge-transfer complexes between NH3 and BrX (X=Cl, Br)“, Journal of Molecular Structure: THEOCHEM, vol.501-502, p.207-214, (2000) . DOI: 10.1016/S0166-1280(99)00431-5

93. A. Irigoras, J. E. Fowler, J. M. Ugalde, “Primary Reaction of the Titanium-Catalyzed Oligomerization of Phosphorus in the Gas Phase“, Journal of the American Chemical Society, vol.122, iss.7, p.1411-1413, (2000) . DOI: 10.1021/ja990726z

92. J. E. Fowler, J. M. Ugalde, “The Curiously Stable    Cluster and Its Neutral and Anionic Counterparts: The Advantages of Planarity.“, The Journal of Physical Chemistry A, vol.104, iss.2, p.397-403, (2000) . DOI: 10.1021/jp991957v

91. S. K. Worsnop, R. J. Boyd, J. M. Elorza, C. Sarasola, J. M. Ugalde, “Radial moments of the electron density: Gas phase results and the effects of solvation“, The Journal of Chemical Physics, vol.112, iss.3, p.1113-1121, (2000) . DOI: 10.1063/1.480666

90. J. M. Mercero, P. Barrett, C. W. Lam, J. E. Fowler, J. M. Ugalde, L. G. Pedersen, “Quantum mechanical calculations on phosphate hydrolysis reactions“, Journal of Computational Chemistry, vol.21, iss.1, p.43-51, (2000) . DOI: 10.1002/(SICI)1096-987X(20000115)21:13.0.CO;2-8

89. A. Irigoras, O. Elizalde, I. Silanes, J. E. Fowler, J. M. Ugalde, “Reactivity of Co+(3F,5F), Ni+(2D,4F), and Cu+(1S,3D): Reaction of Co+, Ni+, and Cu+ with Water“, Journal of the American Chemical Society, vol.122, iss.1, p.114-122, (2000) . DOI: 10.1021/ja991657r

88. J.M. Ugalde, I. Alkorta, J. Elguero “Water Clusters: Towards an Understanding Based on First Principles of Their Static and Dynamic Properties“, Angewante Chemie. International Edition, vol.39, iss.4, p.717-721, (2000) . DOI: 10.1002/(SICI)1521-3773(20000218)39:4<717::AID-ANIE717>3.0.CO;2-E

87. J. M. Mercero, J. M. Elorza, J. M. Ugalde, R. J.  Boyd, “Electronic structures of the bound excited quartet states of the helium anion“, Physical Review A, vol.60, iss.6, p.4375-4378, (1999) . DOI: 10.1103/PhysRevA.60.4375

86. J. E. Fowler, A. García, J. M. Ugalde, “Many low-lying isomers of the cationic and neutral niobium trimer and tetramer“, Physical Review A, vol.60, iss.4, p.3058-3070, (1999) . DOI: 10.1103/PhysRevA.60.3058

85. A. Irigoras, J. E. Fowler, J. M. Ugalde, “Reactivity of Cr+(6S,4D), Mn+(7S,5S), and Fe+(6D,4F): Reaction of Cr+, Mn+, and Fe+ with Water“, Journal of the American Chemical Society, vol.121, iss.37, p.8549-8558, (1999) . DOI: 10.1021/ja984469u

84. C. Sarasola, J. E. Fowler, J. M. Ugalde, “Critical conditions for stable dipole-bound dianions“, The Journal of Chemical Physics, vol.110, iss.24, p.11717-11719, (1999) . DOI: 10.1063/1.479117

83. J. M. Mercero, J. E. Fowler, C. Sarasola, J. M. Ugalde, “Atomic configuration-interaction electron-electron counterbalance densities“, Physical Review A, vol.59, iss.6, p.4255-4258, (1999) . DOI: 10.1103/PhysRevA.59.4255

82. X. Fradera, C. Sarasola, J. M. Ugalde, R. J. Boyd, “The topological features of the intracule density of the uniform electron gas“, Chemical Physics Letters, vol.304, iss.5-6, p.393-398, (1999) . DOI: 10.1016/S0009-2614(99)00310-3

81. A. García, J. M. Elorza, J. M. Ugalde, “Density functional studies of the pseudo-.a charge-transfer complex between cyclopropane and chlorine monofluoride“, Physical Chemistry Chemical Physics, vol.1, iss.9, p.2203-2207, (1999) . DOI: 10.1039/A901066A

80. A. Irigoras, J. E. Fowler, J. M. Ugalde, “Reactivity of Sc+(3D,1D) and V+(5D,3F):  Reaction of Sc+ and V+ with Water“, Journal of the American Chemical Society, vol.121, iss.3, p.574-580, (1999) . DOI: 10.1021/ja9805829

79. A. García, J. M. Elorza, J. M. Ugalde, “Density Functional Studies of the n·aσ Charge-Transfer Complex between Sulfur Dioxide and Chlorine Monofluoride“, The Journal of Physical Chemistry A, vol.102, iss.45, p.8974-8978, (1998) . DOI: 10.1021/jp981988a

78. J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Aluminum(III) Interactions with the Acidic Amino Acid Chains“, The Journal of Physical Chemistry A, vol.102, iss.35, p.7006-7012, (1998) . DOI: 10.1021/jp981146b

77. J. E. Fowler, J. M. Ugalde, “Al12 and the Al@Al12 clusters“, Physical Review A, vol.58, iss.1, p.383-388, (1998) . DOI: 10.1103/PhysRevA.58.383

76. J. M. Mercero, J. E. Fowler, C. Sarasola, J. M. Ugalde, “Bound excited states of H^{-} and He^{-} in the statically screened Coulomb potential“, Physical Review A, vol.57, iss.4, p.2550-2555, (1998) . DOI: 10.1103/PhysRevA.57.2550

75. C. Sarasola, J. M. Elorza, J. M. Ugalde, “On the oxidation state of the guest atom in endohedral metallofullerene complexes“, Chemical Physics Letters, vol.285, iss.3-4, p.226-229, (1998) . DOI: 10.1016/S0009-2614(98)00038-4

74. A. Irigoras, J. E. Fowler, J. M. Ugalde, “On the Reactivity of Ti+(4F,2F). Reaction of Ti+ with OH2 (vol 102A, p. 293, 1998)”, The Journal of Physical Chemistry A, vol.102, iss.12, p.2252-2252, (1998) . DOI: 10.1021/jp980734m

73. A. García, J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Molecular and Electronic Structures of (TiXH6)0/-, X = B, Al, Ga, Compounds“, The Journal of Physical Chemistry A, vol.102, iss.11, p.2055-2064, (1998) . DOI: 10.1021/jp973365n

72. S. K. Worsnop, R. J. Boyd, C. Sarasola, J. M. Ugalde, “A spin-density polarization index“, The Journal of Chemical Physics, vol.108, iss.7, p.2824-2830, (1998) . DOI: 10.1063/1.475673

71. C. Sarasola, J. M. Elorza, J.M. Ugalde, “Closed‐form analytical solutions for the calculation of the moments of the molecular electron density“, Journal of Mathematical Chemistry, vol.23, iss.3/4, p.405-414, (1998) . DOI: 10.1023/A:1019145913874

70. A. Irigoras, J. E. Fowler, J. M. Ugalde, “On the Reactivity of Ti+(4F,2F). Reaction of Ti+ with OH2“, The Journal of Physical Chemistry A, vol.102, iss.1, p.293-300, (1998) . DOI: 10.1021/jp973143p

69. K. Eder, D. Semrad, P. Bauer, R. Golser, P. Maier-Komor, F. Aumayr, M. Pealba, A. Arnau, J. M. Ugalde, P. M. Echenique, “Absence of a “Threshold Effect” in the Energy Loss of Slow Protons Traversing Large-Band-Gap Insulators“, Physical Review Letters, vol.79, iss.21, p.4112-4115, (1997) . DOI: 10.1103/PhysRevLett.79.4112

68. A. García, J. M. Mercero, J. M. Ugalde, “Molecular and Electronic Structures of TiXH6+ (X = B, Al, Ga) Compounds“, The Journal of Physical Chemistry A, vol.101, iss.33, p.5953-5957, (1997) . DOI: 10.1021/jp9712720

67. J. M. Ugalde, C. Sarasola, X. Lopez, “Atomic and molecular bound ground states of the Yukawa potential“, Physical Review A, vol.56, iss.2, p.1642-1645, (1997) . DOI: 10.1103/PhysRevA.56.1642

66. J. M. Mercero, X. Lopez, J. E. Fowler, J. M. Ugalde, ““, The Journal of Physical Chemistry A, vol.101, iss.30, p.5574-5579, (1997) . DOI: 10.1021/jp970585s

65. E. M. Cruz, J. E. Fowler, X. Lopez, J. M. Ugalde, “Reaction of P+ (3P) with Methylamine:  A Detailed Study of the Potential Energy Surface and Reaction Mechanisms“, The Journal of Physical Chemistry A, vol.101, iss.26, p.4807-4813, (1997) . DOI: 10.1021/jp970396%2B

64. A. García, Elso M. Cruz, C. Sarasola, J. M. Ugalde, “Properties of some weakly bound complexes obtained with various density functionals“, Journal of Molecular Structure: THEOCHEM, vol.397, iss.1-3, p.191-197, (1997) . DOI: 10.1016/S0166-1280(96)04948-2

63. A García, E. M. Cruz, C. Sarasola, J. M. Ugalde, “Density Functional Studies of the bπ.aσ Charge-Transfer Complex Formed between Ethyne and Chlorine Monofluoride“, The Journal of Physical Chemistry A, vol.101, iss.16, p.3021-3024, (1997) . DOI: 10.1021/jp9628646

62. J. M. Ugalde, C. Sarasola, “Evaluation of screened nuclear attraction and electron repulsion molecular integrals over Gaussian basis functions“, International Journal of Quantum Chemistry, vol.62, iss.3, p.273-278, (1997) . DOI: 10.1002/(SICI)1097-461X(1997)62:33.0.CO;2-T

61. E. M. Cruz, X. Lopez, M. Ayerbe, J. M. Ugalde, “G2 Study of the Triplet and Singlet [H3, P2]+ Potential Energy Surfaces. Mechanisms for the Reaction of P+(1D,3P) with PH3“, The Journal of Physical Chemistry A, vol.101, iss.11, p.2166-2172, (1997) . DOI: 10.1021/jp962357o

60. X. Lopez, C. Sarasola, J. M. Ugalde, “Transition Energies and Emission Oscillator Strengths of Helium in Model Plasma Environments“, The Journal of Physical Chemistry A, vol.101, iss.10, p.1804-1807, (1997) . DOI: 10.1021/jp9623103

59. E. M. Cruz, X. Lopez, M. Sarobe, F. P. Cossío, J. M. Ugalde, “G2 study of triplet [H4, Si, P]+ potential energy surface: Mechanism for reaction of P+ (3P) with silane“, Journal of Computational Chemistry, vol.18, iss.1, p.9-19, (1997) . DOI: 10.1002/(SICI)1096-987X(19970115)18:1<9::AID-JCC2>3.0.CO;2-U

58. J. M. Elorza, J. M. Ugalde, “Theoretical study of the PSi2 radical”, Canadian Journal of Chemistry, vol.74, iss.12, p.2476-2480, (1996) . DOI: 10.1139/v96-277

57. A. Irigoras, J. M. Ugalde, X. Lopez, C. Sarasola, “On the dissociation energy of Ti(OH(OH2)+. An MCSCF, CCSD(T), and DFT study“, Canadian Journal of Chemistry, vol.74, iss.10, p.1824-1829, (1996) . DOI: 10.1139/v96-203

56. J. Ugalde, C. Sarasola, “Bound electronic states in a statically screened electric-dipole potential“, Physical Review A, vol.54, iss.4, p.2868-2873, (1996) . DOI: 10.1103/PhysRevA.54.2868

55. A. García, J. M. Ugalde, “On the Molecular and Electronic Structures of the H3TiTiH3 Species“, The Journal of Physical Chemistry, vol.100, iss.30, p.12277-12279, (1996) . DOI: 10.1021/jp953779l

54. G. Roa, J. M. Ugalde, F. P. Cossío, “Ab Initio Studies on the Structure of Silyl Isocyanate in the Gas Phase, in Solution, and in the Crystalline State“, The Journal of Physical Chemistry, vol.100, iss.23, p.9619-9623, (1996) . DOI: 10.1021/jp9530764

53. X. Lopez, J. M. Ugalde, C. Sarasola, F. P. Cossio, “On the accuracy of density functional theory for ionmolecule clusters. A case study of PLn+ clusters of the first and second row hydrides“, Canadian Journal of Chemistry, vol.74, iss.6, p.1032-1048, (1996) . DOI: 10.1139/v96-116

52. A. Irigoras, F. P. Cossío, C. Sarasola, J. M. Ugalde, “Ab Initio Characterization of Gaseous (HnP< >C)+ Species”, The Journal of Physical Chemistry, vol.100, iss.21, p.8758-8762, (1996) . DOI: 10.1021/jp953533g

51. B. Lecea, I. Arrastia, A. Arrieta, G. Roa, X. Lopez, M. I. Arriortua, J. M. Ugalde, F. P. Cossío, “Solvent and Substituent Effects in the Periselectivity of the Staudinger Reaction between Ketenes and ,-Unsaturated Imines. A Theoretical and Experimental Study“, The Journal of Organic Chemistry, vol.61, iss.9, p.3070-3079, (1996) . DOI: 10.1021/jo951867w

50. A. García, E. M. Cruz, C. Sarasola, J. M. Ugalde, “Performance of Becke’s exchange functional fitted for Gaussian basis sets“, Journal of Molecular Structure: THEOCHEM, vol.363, iss.3, p.279-290, (1996) . DOI: 10.1016/0166-1280(95)04450-7

49. X. Lopez, J. M. Ugalde, F. P. Cossío, “Characterization of (P+Lx)Ly Ion Molecule Clusters of First-Row Hydrides”,  Journal of the American Chemical Society, vol.118, iss.11, p.2718-2725, (1996) . DOI: 10.1021/ja952257g

48. F. P. Cossío, G. Roa, B. Lecea, J. M. Ugalde, “Substituent and Solvent Effects in the [2 + 2] Cycloaddition Reaction between Olefins and Isocyanates“, Journal of the American Chemical Society, vol.117, iss.49, p.12306-12313, (1995) . DOI: 10.1021/ja00154a033

47. B. Lecea, A. Arrieta, X. Lopez, J. M. Ugalde, F. P. Cossío, “On the Stereochemical Outcome of the Catalyzed and Uncatalyzed Cycloaddition Reaction between Activated Ketenes and Aldehydes to form cis- and trans-2-Oxetanones. An ab Initio Study“, Journal of the American Chemical Society, vol.117, iss.49, p.12314-12321, (1995) . DOI: 10.1021/ja00154a034

46. E. M. Cruz, X. Lopez, J. M. Ugalde, F. P. Cossio, “G1 and G2 Study of the Triplet [H4, C, O, P]+ Potential Energy Surface. Mechanisms for the Reaction of P+ (3P) with Methanol“, The Journal of Physical Chemistry, vol.99, iss.32, p.12170-12178, (1995) . DOI: 10.1021/j100032a019

45. X. Lopez, M. Ayerbe, J. M. Ugalde, F. P. Cossío, “Mechanisms for the Reaction of Triplet P+ with XH (X = Cl, F). Formation of the P-X Bond“, The Journal of Physical Chemistry, vol.99, iss.18, p.6812-6818, (1995) . DOI: 10.1021/j100018a010

44. A. Largo, C. Barrientos, X. Lopez, F. P. Cossío, J. M. Ugalde, “Theoretical Studies of Possible Processes for the Interstellar Production of Phosphorus Compounds. The Reaction of P+ with Acetylene“, The Journal of Physical Chemistry, vol.99, iss.17, p.6432-6440, (1995) . DOI: 10.1021/j100017a023

43. X. Lopez, A. Irigoras, J. M. Ugalde, F. P. Cossío, “Characterization of the P+Ln Ion Molecule Clusters of the First- and Second-Row Hydrides“, Journal of the American Chemical Society, vol.116, iss.23, p.10670-10678, (1994) . DOI: 10.1021/ja00102a036

42. B. Lecea, A. Arrieta, G. Roa, J. M. Ugalde, F. P. Cossío, “Catalytic and Solvent Effects on the Cycloaddition Reaction between Ketenes and Carbonyl Compounds To Form 2-Oxetanones“, Journal of the American Chemical Society, vol.116, iss.21, p.9613-9619, (1994) . DOI: 10.1021/ja00100a028

41. I. Arrastia, A. Arrieta, J. M. Ugalde, F. P. Cosso, B. Lecea, “Theoretical and experimental studies on the periselectivity of the cycloaddition reaction between activated ketenes and conjugated imines“, Tetrahedron Letters, vol.35, iss.42, p.7825-7828, (1994) . DOI: 10.1016/0040-4039(94)80128-2

40. A. Arrieta, J. M. Ugalde, F. P. Cossío, B. Lecea, “Role of the isomerization pathways in the Staudinger reaction. A theoretical study on the interaction between activated ketenes and imidates“, Tetrahedron Letters, vol.35, iss.25, p.4465-4468, (1994) . DOI: 10.1016/S0040-4039(00)73385-5

39. A. Largo, C. Barrientos, X. Lopez, J. M. Ugalde, “Theoretical Study of the C2P Radical and (C2P)+ Species“, The Journal of Physical Chemistry, vol.98, iss.15, p.3985-3988, (1994) . DOI: 10.1021/j100066a013

38. J. M. Ugalde, C. Sarasola, “Upper bounds to the electron-electron coalescence density in terms of the one-electron density function“, Physical Review A, vol.49, iss.4, p.3081-3082, (1994) . DOI: 10.1103/PhysRevA.49.3081

37. X. Lopez, J. M. Ugalde, F. P. Cossio, A. Largo, C. Barrientos, “Topological Analysis of the Charge Density for Phosphorus Ion Molecule Complexes Bound to Water and Ammonia Molecules“, The Journal of Physical Chemistry, vol.98, iss.12, p.3148-3153, (1994) . DOI: 10.1021/j100063a017

36. F. P. Cossío, A. Arrieta, B. Lecea, J. M. Ugalde, “Chiral Control in the Staudinger Reaction between Ketenes and Imines. A Theoretical SCF-MO Study on Asymmetric Torquoselectivity“, Journal of the American Chemical Society, vol.116, iss.5, p.2085-2093, (1994) . DOI: 10.1021/ja00084a054

35. X. Lopez, F. P. Cossío, J. M. Ugalde, C. Barrientos, A. Largo, “Ab Initio Characterization of Gaseous (CO2P)+ Species“, The Journal of Physical Chemistry, vol.98, iss.9, p.2294-2297, (1994) . DOI: 10.1021/j100060a014

34. J. M. Ugalde, C. Sarasola, M. Aguado, “Exchange energy from Gaussian-type basis sets“, Journal of Physics B: Atomic, Molecular and Optical Physics,  the Chemical Society, Chemical Communications, vol.27, iss.3, p.423-427, (1994) . DOI: 10.1088/0953-4075/27/3/009

33. F. P. Cossío, B. Lecea, X. Lopez, G. Roa, A. Arrieta, J. M. Ugalde, “An ab initio study on the mechanism of the alkene?isocyanate cycloaddition reaction to form ?-lactams“, Journal of the Chemical Society, Chemical Communications, vol. 1993, iss.18, p.1450-1452, (1993) . DOI: 10.1039/C39930001450

32. J. Maiz, A. Arrieta, X. Lopez, J. M. Ugalde, F. P. Cossío, B. Lecea, “Transition structures for the reformatsky reaction. A theoretical (MNDO-PM3) study.“, Tetrahedron Letters, vol.34, iss.38, p.6111-6114, (1993) . DOI: 10.1016/S0040-4039(00)61743-4

31. X. Lopez, J. M. Ugalde, F. P. Cossío, B. Lecea, A. Largo, C. Barrientos, “Ab-initio study of phosphorus ion complexes of ammonia and water“, The Journal of Physical Chemistry, vol.97, iss.37, p.9337-9340, (1993) . DOI: 10.1021/j100139a014

30. C. Sarasola, X. Lopez, C. Barrientos, A. Largo, J. M. Ugalde, A. Arrieta, “Ab initio characterization of novel gaseous phosphorus oxide ((PO)2+) species“, The Journal of Physical Chemistry, vol.97, iss.22, p.5860-5863, (1993) . DOI: 10.1021/j100124a013

29. X. Lopez, C. Sarasola, A. Largo, C. Barrientos, J. M. Ugalde, B. Lecea, “Ab initio characterization of gaseous phosphorus oxide (P2O2)“, The Journal of Physical Chemistry, vol.97, iss.16, p.4078-4079, (1993) . DOI: 10.1021/j100118a024

28. X. Lopez, J. M. Ugalde, C. Barrientos, A. Largo, P. Redondo, “Theoretical study of possible processes for the interstellar production of phosphorus compounds. Reaction of phosphorus(1+) with hydrogen sulfide“, The Journal of Physical Chemistry, vol.97, iss.8, p.1521-1525, (1993) . DOI: 10.1021/j100110a011

27. F. P. Cossio, J. M. Ugalde, X. Lopez, B. Lecea, C. Palomo, “A semiempirical theoretical study on the formation of .beta.-lactams from ketenes and imines“, Journal of the American Chemical Society, vol.115, iss.3, p.995-1004, (1993) . DOI: 10.1021/ja00056a026

26. J. M. Ugalde, “An ab initio SCF-MO study of the decomposition reaction of nitrosoethylene to formaldehyde and hydrogen cyanide“, Journal of Molecular Structure: THEOCHEM, vol.258, iss.1-2, p.167-174, (1992) . DOI: 10.1016/0166-1280(92)85038-M

25. C. Sarasola, L. Dominguez, M. Aguado, J. M. Ugalde, “The Laplacian of the intracule and extracule densities and their relationship to the shell structure of atoms“, The Journal of Chemical Physics, vol.96, iss.9, p.6778-6783, (1992) . DOI: 10.1063/1.462566

24. L Dominguez, M Aguado, C Sarasola, J M Ugalde, “Analysis of the electron pair density for the ground state of carbon dioxide“, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.25, iss.6, p.1137-1145, (1992) . DOI: 10.1088/0953-4075/25/6/005

23. M. Aguado, C. Sarasola, L. Dominguez, J.M. Ugalde, “Moments of the electron-pair distribution function for first row diatomic molecules“, Journal of Molecular Structure: THEOCHEM, vol.253, p.311-318, (1992) . DOI: 10.1016/0166-1280(92)87116-H

22. A. Largo, J. R. Flores, C. Barrientos, J. M. Ugalde, “Theoretical studies of possible processes for interstellar production of phosphorus compounds: reaction of phosphorus(1+) with methane“, The Journal of Physical Chemistry, vol.95, iss.17, p.6553-6557, (1991) . DOI: 10.1021/j100170a034

21. A. Largo, P. Redondo, C. Barrientos, J. M. Ugalde, “Theoretical studies of possible processes for the interstellar production of phosphorus compounds: reaction of phosphorus(1+) with water“, The Journal of Physical Chemistry, vol.95, iss.14, p.5443-5445, (1991) . DOI: 10.1021/j100167a019

20. P. Redondo, A. Largo, C. Barrientos, J. M. Ugalde, “A theoretical study of the structures and stabilities of (H2PO)+ species and the proton affinities of HPO and POH“, The Journal of Physical Chemistry, vol.95, iss.11, p.4318-4323, (1991) . DOI: 10.1021/j100164a027

19. A. Largo, J. R. Flores, C. Barrientos, J. M. Ugalde, “Theoretical studies of possible processes for the interstellar production of phosphorus compounds: reaction of phosphorus(1+) with ammonia”, The Journal of Physical Chemistry, vol.95, iss.1, p.170-175, (1991) . DOI: 10.1021/j100154a034

18. J. M. Ugalde, C. Sarasola, L. Domínguez, R. J. Boyd, “The evaluation of electronic extracule and intracule densities and related probability functions in terms of Gaussian basis functions“, Journal of Mathematical Chemistry, vol.6, iss.1, p.51-61, (1991) . DOI: 10.1007/BF01192573

17. C. Sarasola, F. P. Cosso, J. M. Ugalde, “Conformations and charge distributions in fluoronitrosoethylenes and nitrosoethylene“, Canadian Journal of Chemistry, vol.68, iss.5, p.762-769, (1990) . DOI: 10.1139/v90-120

16. C. Sarasola, J. M. Ugalde, R. J. Boyd, “The evaluation of extracule and intracule densities in the first-row hydrides, LiH, BeH, BH, CH, NH, OH and FH, from self-consistent field molecular orbital wavefunctions“, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.23, iss.7, p.1095-1105, (1990) . DOI: 10.1088/0953-4075/23/7/007

15. C. Sarasola, S. C. Choi, J. M. Ugalde, R. J. Boyd, “Topological evidence for an N-N bond in cis-1,2-dinitrosoethene: The remarkable structure of the di-N-oxide of 1,2-diazacyclobutadiene“, Journal of Physical Organic Chemistry, vol.3, iss.3, p.143-146, (1990) . DOI: 10.1002/poc.610030303

14. J. L. Mincholé, J. M. Ugalde, P. M. Echenique, “Dynamic screening of swift hydrogenlike ions moving in condensed matter“, Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, vol.48, iss.1-4, p.21-24, (1990) . DOI: 10.1016/0168-583X(90)90064-2

13. E. Sedano, C. Sarasola, J. M. Ugalde, “Conformations and charges distributions in 1,2-dinitrosoethylene and furoxan: 2.-ab initio electrostatic potentials and relative bond strengths“, Tetrahedron, vol.45, iss.20, p.6537-6544, (1989) . DOI: 10.1016/S0040-4020(01)89530-2

12. E. Sedano, C. Sarasola, J. M. Ugalde, I. X. Irazabalbeitia, A. Gonzalez Guerrero, “Conformations and charge distributions in 1,2-dinitrosoethylene and furoxan. 1. An ab initio molecular orbital study“, The Journal of Physical Chemistry, vol.92, iss.18, p.5094-5096, (1988) . DOI: 10.1021/j100329a009

11. R. J. Boyd, C. Sarasola, J. M. Ugalde, “Intracule densities and electron correlation in the hydrogen molecule“, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.21, iss.14, p.2555-2561, (1988) . DOI: 10.1088/0953-4075/21/14/008

10. J. M. Ugalde, C. Sarasola, P. M. Echenique, “Dynamic screening of He-like ions“, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.21, iss.14, p.L415-L417, (1988) . DOI: 10.1088/0953-4075/21/14/005

9. J. M. Ugalde, C. Sarasola, P. Echenique, R. Ritchie, “Vicinage effect in inner-shell ionization“, Physical Review B, vol.38, iss.1, p.735-736, (1988) . DOI: 10.1103/PhysRevB.38.735

8.. E. Sedano, J. M. Ugalde, F. P. Cosso, C. Palomo, “Mo studies on beta-lactams.- I. On the structure and reactivity of azetidin-2-one with split-valence basis sets.“, Journal of Molecular Structure: THEOCHEM, vol.166, iss.[], p.481-486, (1988) . DOI: 10.1016/0166-1280(88)80481-0

7. J. M. Ugalde, R. J. Boyd, J. S. Perkyns, “Angular aspects of electron correlation and the Coulomb hole. 2. The 2 1S and the 2 3S excited-states of helium“, Journal of Chemical Physics, vol.87, iss.2, p.1216-1219, (1987) . DOI: 10.1063/1.453302

6. J. M. Ugalde, “Exchange-correlation effects in momentum space for atoms: an analysis of the isoelectronic series of Li 2S and Be 1S”, Journal of Physics B: Atomic and Molecular Physics, vol.20, iss.10, p.2153-2163, (1987) . DOI: 10.1088/0022-3700/20/10/009

5. J. M. Ugalde, R. J. Boyd, “On the relationship between the electron-pair distribution function and the correlation energy of an atom“, International Journal of Quantum Chemistry, vol.29, iss.1, p.1-9, (1986) . DOI: 10.1002/qua.560290102

4. J. M. Ugalde, R. J. Boyd, “The effect of electron correlation on one-electron properties in the 2 3S and 2 1S excited states of the helium atom“, Chemical Physics Letters, vol.114, iss.2, p.197-200, (1985) . DOI: 10.1016/0009-2614(85)85086-7

3. J. M. Ugalde, R. J. Boyd, “Angular aspects of exchange correlation and the Fermi hole“, International Journal of Quantum Chemistry, vol.27, iss.4, p.439-449, (1985) . DOI: 10.1002/qua.560270408

2. J. M. Ugalde, “An analysis of the exchange correlation effects in the isoelectronic series of the 2S ground state of lithium in terms of the interelectronic distance“, Journal of Physics B: Atomic and Molecular Physics, vol.18, iss.20, p.4019-4029, (1985) . DOI: 10.1088/0022-3700/18/20/006

1. J. M. Ugalde, R. J. Boyd, “The radius of the Fermi hole in atoms“, Journal of Physics B: Atomic and Molecular Physics, vol.18, iss.20, p.L701-L705, (1985) . DOI: 10.1088/0022-3700/18/20/001

25. P. Alemany, D. Casanova, S. Alvarez, C. Dryzun, D. Avnir,”Continuous Symmetry Measures: A New Tool in Quantum Chemistry“, Chapter 7 in “Reviews in Computational Chemistry”, vol. 30, pp. 289-352 (2017) Eds A. L. Parrill and K. B. Lipkowitz, John Wiley & Sons, Inc., Hoboken, NJ, USA. DOI: 10.1002/9781119356059.ch7

24. Special Issue “Analysis of Hydrogen Bonds in Crystals“, Guest Editor: S. J. Grabowski, Crystals, ISSN 2073-4352 , ISBN 978-3-03842-245-7 (Hbk), ISBN 978-3-03842-246-4 (PDF).

23. S. J. Grabowski, “Hydrogen Bond and Other Lewis Acid–Lewis Base Interactions—Mechanisms of Formation” pp 245-278 (2016). Chapter of book “Practical Aspects of Computational Chemistry IV” Ed.: J. Leszczynski, M. K. Shukla , Springer. ISBN: 978-1-4899-7697-0, 978-1-4899-7699-4 (eBook), DOI 10.1007/978-1-4899-7699-4

22. S. J. Grabowski, “What Can Be Learnt from a Location of Bond Paths and from Electron Density Distribution” pp 399-433 (2016). Chapter 6 of book “Applications of Topological Methods in Molecular Chemistry” Ed.: Chauvin, R., Lepetit, C., Silvi, B., Alikhani (Eds.) , Springer. ISBN: 978-3-319-29022-5.

21. E. Jimenez-Izal, J. M. Ugalde, J. M. Matxain, “Nanocluster-Assembled Materials” pp 113-148 (2016). Chapter 4 of book “Computational Modeling of Inorganic Nanomaterials” Ed.: S. T. Bromley and M. A. Zwijnenburg. CRC Press, Taylor & Francis Group. Series in Materials Science and Engineering. ISBN: 9781466576414, 1466576413. LCCN 2016003208.

20. A. Heidenreich, “Laser Energy Deposition in Nanodroplets and Nuclear Fusion driven by Coulomb Explosion”, in “Proceedings of the 240 Conference: Science’s Great Challenges”, within book series “Advances in Physical Chemistry”, vol.157, pp.165-181. (2015). Print ISBN: 9781118959596. DOI: 10.1002/9781118959602.ch14

19. S. J. Grabowski, “What is Common for Dihydrogen Bond and H…σ Interaction—Theoretical Analysis and Experimental Evidences” pp 159-187 (2015). Chapter 6 of book “Noncovalent Forces“. Springer. ISBN: 978-3-319-14162-6 (Print) 978-3-319-14163-3 (Online). DOI: 10.1007/978-3-319-14163-3

18. S. J. Grabowski, “Cooperativity of hydrogen and halogen bond interactions” Edited by: J. J. Novoa, M. F. Ruiz Lopez. “8TH CONGRESS ON ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS (ESPA 2012): A CONFERENCE SELECTION FROM THEORETICAL CHEMISTRY ACCOUNTS” in Book Series: “Highlights in Theoretical Chemistry”. vol.5, pp.59-68 (2014). ISBN: 978-3-642-41271-4; 978-3-642-41272-1. DOI: 10.1007/s00214-013-1347-7

17. M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde, “The one-electron picture in the Piris natural orbital functional 5 (PNOF5)” Edited by: J. J. Novoa, M. F. Ruiz Lopez. “8TH CONGRESS ON ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS (ESPA 2012): A CONFERENCE SELECTION FROM THEORETICAL CHEMISTRY ACCOUNTS” in Book Series: “Highlights in Theoretical Chemistry”. vol.5, pp.5-15 (2014).  ISBN: 978-3-642-41271-4; 978-3-642-41272-1. DOI: 10.1007/s00214-012-1298-4

16. J. I. Mujika, X. Lopez, “Protein Splicing“, Encyclopedia of Biophysics, 2013. Ed.: G. C. K. Roberts. European Biophysical Societies’ Association.

15. J. I. Mujika, X. Lopez, “Carboxypeptidase A“, Encyclopedia of Biophysics, 2013. Ed.: G. C. K. Roberts. European Biophysical Societies’ Association.

14. S. J. Grabowski, “X –H…π and X –H…σ Interactions – Hydrogen Bonds with Multicenter Proton Acceptors“, pages 497-516, Chapter 17 from the book “Practical Aspects of Computational Chemistry I”,, Eds. J. Leszczynski, M.K. Shukla, Springer Dordrecht Heidelberg London New York, (2011). ISBN 978-94-007-0918-8. e-ISBN 978-94-007-0919-5. DOI 10.1007/978-94-007-0919-5

13. Jose M. Mercero, Ivan Infante, Jesus M. Ugalde “Aromaticity in All-Metal Rings“, Chapter 16 from the book “Aromaticity and Metal Clusters”, CRC Press, Boca Raton, FL, USA, (2011) . ISBN: 978-1-4398-1334-8

12. S. J. Grabowski, J. Leszczynski, “Dihydrogen Bonds: Novel Feature of Hydrogen Bond Interactions“, Chapter from the book “Practical Aspects of Computational Chemistry, Methods, Concepts and Applications”,, Eds. J. Leszczynski, M.K. Shukla, Springer, (2009). ISBN, 9048126878, 9789048126873

11. J. I. Mujika, A. J. Mulholland, J. N. Harvey, “Computational Methods: Modelling of Reactivity in Zn-Containing Enzymes“, Chapter from the book “Computational Inorganic and Bioinorganic Chemistry. The Encyclopedia of Inorganic Chemistry”, Wiley (2009). ISBN-10: 0470699973 | ISBN-13: 978-0470699973

10. M. Piris, “Natural Orbital Functional Theory“, Chapter 14 from the book “Reduced-Density-Matrix Mechanics: With Applications to Manyelectron Atoms and Molecules”, Volume 134 of the serie “Advances in Chemical Physics”, Eds. D. A. Mazziotti, Wiley, New York (2007). ISBN: 9780471 790563

9. M. Solà, J. M. Ugalde, “Density Functional Theory“, pages 221-277, Chapter from the book “Theoretical and Computational Chemistry: Foundations, Methods and Techniques”,, Eds. J. Andrés, J. Bertran, Publications de la Universitat Jaume I, Castello, (2007). ISBN: 978-84-8021-615-9

8. T. L. Sordo, J. M. Ugalde. S. A. Vázquez, “Foundations of Statistical Mechanics“, pages 95-144, Chapter from the book “Theoretical and Computational Chemistry: Foundations, Methods and Techniques”,, Eds. J. Andrés, J. Bertran, Publications de la Universitat Jaume I, Castello, (2007). ISBN: 978-84-8021-615-9

7. J.M. Mercero, E. Valderrama, J.M. Ugalde, “Electron correlation: Quantum Chemistry’s Holy Grail” p.205-239 in ” NATO-ASI Series in Metal-Ligand interaction in molecular-, nano-, micro, and macro-systems in complex environments”. Vol. 116. Editor:N. Russo, D. R. Salahub and M. Witko. Editorial: Kluwer. New York (USA),  (2003 )ISBN 10: 1402014945 / 1-4020-1494-5
ISBN 13: 9781402014949

6. J.M. Ugalde ” The electron-pair density and the modeling of the spherically averaged exchange-correlation hole“, p. 651-695 in ”Computational Methods in Sciences and Engineering” Editor: T. E. Simos. Editorial: World Scientific. Singapore. (2003).

5. X. Lopez, J. M. Ugalde, L. Echevarria, E. V. Ludeña “Hookean models for few-body systems in chemistry and physics” in ”New Developments in Quantun Chemistry ”. Editores: J. L. Paz, A. J. Hernández.  Research Signposts, Singapore. En prensa.

4. E. Valderrama, X. Fradera, I. Silanes, J.M. Ugalde, R. J. Boyd “Electron correlation studies by means of electron-pair density functions” p.577-611 in ”Reviews in Modern Quantum Chemistry. A Celebration of the contributions of Robert G. Parr” Editor: K.D. Sen. Editorial: World Scientific. Singapore. (2002)

3. E. Valderrama, J.M. Ugalde, R.J. Boyd “Intracules and extracules densities: Historical perspective and future prospects” p.231-248 in ”Many-electron densities and reduced density matrices. Editor: J. Cioslowski, Editorial: Kluwer Academic/Plenum Publishers, Holanda. (2000).

2.  C. Sarasola, X. Lopez, J.M. Ugalde “Screening effects on the electronic structure of atoms and molecules” in ”Electronic Structure: Prediction and Applications” editores: J.M. Ugalde, A. Irigoras; (1997).

1. R.J. Boyd and J.M. Ugalde “Analysis of the wave function in terms of one and two-electron density functions” in “Computational Chemistry. Structure, Interaction and Reactivity” Editor : S. Fraga, editorial: Elsevier. Amsterdam (1992)

  • J. M. Ugalde, “Zientziaren bideak eta bide bazterrak” Larrun, v.126, p.8 (2008)
  • I. Silanes, J. M. Mercero, J. M. Ugalde, “Trantsizio metalen bidez katalizaturiko olefinen polimerazazio erreakzio abiadure konstanteen kalkulua baliabide kuantikoa erabiliz” Formula v.9, p.439 (2004)
  • A. Zaldo, J. M. Ugalde, “El desafío de la democratización de la ciencia desde el punto de vista de la ciencia: la visíon de un científico”  En La democratización de la ciencia y la tecnología. Editor: J. A. Cerezo. Editorial Erein, San Sebastian, (2003). pag. 51–77
  • M. Iriarte, J. M. Elortza, J. M. Ugalde “Euskarazko prosaren eta kimikaren arteko kimika”. Hegats, v.30, p.125 (2002)
  • J. M. Ugalde “Democratizar el conocimiento y usar el conocimiento: la visión de un científico” Eusko News & Media v.105, p.5 (2001)
  • F. P. Cossio, J. M. Ugalde “Zientziaren erronkak erronka zientifikoak ote?” Jakin, v.125, p.89 (2001)
  • I. Nebot, J. M. Ugalde “Fundamentos matemáticos de la Química Cuántica” En “Química Teórica y Computacional”, Editores: J. Andrés, J. Bertrán. Publicacions de la Universitat Jaume I, Castelló de la Plana, 2000.
  • J. M. Ugalde, “Euskal Herriko ikerkuntza” Eusko News & Media, 16 (1999).
  • J.M. Ugalde, J.M. Mercero, J.E. Fowler, J.M. Elorza “Aluminioaren toxizitatea I. Aluminio(III) katioa eta azido aspartiko aminoazidoaren arteko elkarekintzak. kimika”  Formula, v.5, p.195 (1999)
  • X. Lopez, J. M. Ugalde, “3.lerroko elementu ez-alkalinoen cluster-ak. fosforo katioiaren kimika” Formula, v.4, p.301 (1997)
  • P. M. Etxenike, J. M. Ugalde “Supereroankortasuna” Elhuyar v.31, p.1 (1990)
  • J. M. Ugalde “Niels Bohr: Materiaren egonkortasuna” Elhuyar v.11, p1 (1985)
  • J. M. Ugalde “Paul Dirac: Ikerketa matematikoaren esanahi fisikoa” J.M. Ugalde Elhuyar v11, p213 (1985)
  • A. Jauregi, M. Zabala, J.J. Imaz, J.M. Ugalde, J.M. Elortza “Zinetika Kimikoa” editorial: Zubize, S.A. ISBN.: 84-86158-26-5 (1985)
  • J. M. Ugalde, C. M. Zapata, “Uhin-funtzio elektroniko molekularren kalkulaketa bariazionala“, Elhuyar vol.10, p.231-236 (1984).
  • J. M. Ugalde, C. M. Zapata “Enrico Fermi: Mundu berrien bila” Elhuyar v.10, p.297 (1984)
  • J.M. Ugalde, “Linus Pauling: Intuizioren garapena” Elhuyar vol. 10, p.1 (1984)
  • J. M. Ugalde “Erwin Schröndinger: Partikulen kolpea edo uhinen zorabioa” Elhuyar vol.9, p.469 (1983)
  • J. M. Ugalde, “Erreakzio kimikoaren prozesu elementalen ikerkuntza zinetikoa“, ”Miszelanea kimikoa”; Donostia, (1982). ISBN.: 84-86156-01-X