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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, “
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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

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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

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