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/
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
