Jesus Ugalde - Publications

Affiliations: 
Departamento de Ciencia y Tecnología de Polímeros Universidad del Pais Vasco/Euskal Herriko Unibertsitatea (Spain) 

66 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Rodríguez-Mayorga M, Ramos-Cordoba E, Lopez X, Solà M, Ugalde JM, Matito E. The Coulomb Hole of the Ne Atom. Chemistryopen. 8: 411-417. PMID 30976484 DOI: 10.1002/open.201800235  0.6
2018 Rodr Iacute Guez Mayorga M, Via-Nadal M, Solà M, Ugalde JM, Lopez X, Matito E. Electron-Pair Distribution in Chemical Bond Formation. The Journal of Physical Chemistry. A. PMID 29381071 DOI: 10.1021/acs.jpca.7b12556  0.6
2017 Mujika JI, Rodríguez-Guerra Pedregal J, Lopez X, Ugalde JM, Rodríguez-Santiago L, Sodupe M, Maréchal JD. Elucidating the 3D structures of Al(iii)-Aβ complexes: a template free strategy based on the pre-organization hypothesis. Chemical Science. 8: 5041-5049. PMID 28970891 DOI: 10.1039/c7sc01296a  0.6
2017 Uranga J, Matxain JM, Lopez X, Ugalde JM, Casanova D. Photosensitization mechanism of Cu(ii) porphyrins. Physical Chemistry Chemical Physics : Pccp. PMID 28730196 DOI: 10.1039/c7cp03319b  0.6
2017 Grande-Aztatzi R, Mercero JM, Matito E, Frenking G, Ugalde JM. Correction: The aromaticity of dicupra[10]annulenes. Physical Chemistry Chemical Physics : Pccp. PMID 28401240 DOI: 10.1039/c7cp90082a  0.6
2017 Grande-Aztatzi R, Mercero JM, Matito E, Frenking G, Ugalde JM. The aromaticity of dicupra[10]annulenes. Physical Chemistry Chemical Physics : Pccp. PMID 28349150 DOI: 10.1039/c7cp00092h  0.6
2016 Garcia-Arribas AB, Axpe E, Mujika JI, Merida D, Busto JV, Sot J, Alonso A, Lopez X, Garcia JA, Ugalde JM, Plazaola F, Goni FM. Cholesterol-ceramide interactions in phospholipid and sphingolipid bilayers as observed by positron annihilation lifetime spectroscopy and molecular dynamics simulations. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 27158737 DOI: 10.1021/acs.langmuir.6b00927  0.6
2016 Grande-Aztatzi R, Formoso E, Mujika JI, Ugalde JM, Lopez X. Phosphorylation promotes Al(iii) binding to proteins: GEGEGSGG as a case study. Physical Chemistry Chemical Physics : Pccp. 18: 7197-207. PMID 26891057 DOI: 10.1039/c5cp06379e  0.6
2016 Piris M, Lopez X, Ugalde JM. The Bond Order of C2 from a Strictly N-Representable Natural Orbital Energy Functional Perspective. Chemistry (Weinheim An Der Bergstrasse, Germany). 22: 4109-15. PMID 26822104 DOI: 10.1002/chem.201504491  0.6
2015 Lopez X, Piris M, Ruipérez F, Ugalde JM. Performance of PNOF6 for Hydrogen Abstraction Reactions. The Journal of Physical Chemistry. A. 119: 6981-8. PMID 26065935 DOI: 10.1021/acs.jpca.5b01585  0.6
2015 Mercero JM, Boldyrev AI, Merino G, Ugalde JM. Recent developments and future prospects of all-metal aromatic compounds. Chemical Society Reviews. 44: 6519-34. PMID 26058731 DOI: 10.1039/C5Cs00341E  0.52
2015 Mercero JM, Matito E, Ruipérez F, Infante I, Lopez X, Ugalde JM. The Electronic Structure of the Al3(-) Anion: Is it Aromatic? Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 9610-4. PMID 26046546 DOI: 10.1002/chem.201501350  0.6
2015 Azpiroz JM, Ugalde JM, Etgar L, Infante I, De Angelis F. The effect of TiO2 surface on the electron injection efficiency in PbS quantum dot solar cells: A first-principles study Physical Chemistry Chemical Physics. 17: 6076-6086. DOI: 10.1039/c4cp04976d  0.52
2015 Mercero JM, Matito E, Ruipérez F, Infante I, Lopez X, Ugalde JM. The Electronic Structure of the Al<inf>3</inf><sup>-</sup> Anion: Is it Aromatic? Chemistry - a European Journal. 21: 9610-9614. DOI: 10.1002/chem.201501350  0.52
2014 Feixas F, Solà M, Barroso JM, Ugalde JM, Matito E. New Approximation to the Third-Order Density. Application to the Calculation of Correlated Multicenter Indices. Journal of Chemical Theory and Computation. 10: 3055-65. PMID 26588276 DOI: 10.1021/Ct5002736  0.52
2014 Luque NB, Mujika JI, Rezabal E, Ugalde JM, Lopez X. Mapping the affinity of aluminum(III) for biophosphates: interaction mode and binding affinity in 1 : 1 complexes. Physical Chemistry Chemical Physics : Pccp. 16: 20107-19. PMID 25130146 DOI: 10.1039/c4cp02770a  0.6
2014 Mujika JI, Rezabal E, Mercero JM, Ruipérez F, Costa D, Ugalde JM, Lopez X. Aluminium in biological environments: a computational approach. Computational and Structural Biotechnology Journal. 9: e201403002. PMID 24757505 DOI: 10.5936/csbj.201403002  0.6
2014 Infante I, Azpiroz JM, Blanco NG, Ruggiero E, Ugalde JM, Mareque-Rivas JC, Salassa L. Quantum dot photoactivation of Pt(IV) anticancer agents: Evidence of an electron transfer mechanism driven by electronic coupling Journal of Physical Chemistry C. 118: 8712-8721. DOI: 10.1021/jp501447q  0.52
2014 Azpiroz JM, Ugalde JM, Infante I. 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. 10: 76-89. DOI: 10.1021/ct400513s  0.52
2013 Azpiroz JM, Matxain JM, Infante I, Lopez X, Ugalde JM. A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)13 nanocluster. Physical Chemistry Chemical Physics : Pccp. 15: 10996-1005. PMID 23712668 DOI: 10.1039/c3cp51687c  0.6
2013 Lakuntza O, Matxain JM, Ruipérez F, Ugalde JM, Armentrout PB. Quantum chemical study of the reactions between Pd+/Pt+ and H2O/H2S. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 8832-8. PMID 23703981 DOI: 10.1002/Chem.201300222  0.52
2013 Huber SM, Scanlon JD, Jimenez-Izal E, Ugalde JM, Infante I. On the directionality of halogen bonding. Physical Chemistry Chemical Physics : Pccp. 15: 10350-7. PMID 23677285 DOI: 10.1039/C3Cp50892G  0.52
2013 Matxain JM, Ruipérez F, Infante I, Lopez X, Ugalde JM, Merino G, Piris M. Communication: chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective. The Journal of Chemical Physics. 138: 151102. PMID 23614404 DOI: 10.1063/1.4802585  0.6
2013 Matxain JM, Ruipérez F, Infante I, Lopez X, Ugalde JM, Merino G, Piris M. Communication: Chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective Journal of Chemical Physics. 138. DOI: 10.1063/1.4802585  0.52
2013 Azpiroz JM, Matxain JM, Infante I, Lopez X, Ugalde JM. A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)13 nanocluster Physical Chemistry Chemical Physics. 15: 10996-11005. DOI: 10.1039/c3cp51687c  0.52
2013 Ruipérez F, Merino G, Ugalde JM, Infante I. Molecules with high bond orders and ultrashort bond lengths: CrU, MoU, and WU Inorganic Chemistry. 52: 2838-2843. DOI: 10.1021/ic301657c  0.52
2012 Lopez X, Ruipérez F, Piris M, Matxain JM, Matito E, Ugalde JM. 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. 8: 2646-52. PMID 26592109 DOI: 10.1021/ct300414t  0.6
2012 Huber SM, Jimenez-Izal E, Ugalde JM, Infante I. Unexpected trends in halogen-bond based noncovalent adducts. Chemical Communications (Cambridge, England). 48: 7708-10. PMID 22745936 DOI: 10.1039/c2cc33304j  0.52
2012 Matxain JM, Piris M, Uranga J, Lopez X, Merino G, Ugalde JM. The nature of chemical bonds from PNOF5 calculations. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 2297-303. PMID 22615195 DOI: 10.1002/cphc.201200205  0.6
2012 Geethalakshmi KR, Ruipérez F, Knecht S, Ugalde JM, Morse MD, Infante I. An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools. Physical Chemistry Chemical Physics : Pccp. 14: 8732-41. PMID 22595771 DOI: 10.1039/C2Cp40898H  0.52
2012 Piris M, Matxain JM, Lopez X, Ugalde JM. The extended Koopmans' theorem: vertical ionization potentials from natural orbital functional theory. The Journal of Chemical Physics. 136: 174116. PMID 22583219 DOI: 10.1063/1.4709769  0.6
2012 Castro AC, Martínez-Guajardo G, Johnson T, Ugalde JM, Wu YB, Mercero JM, Heine T, Donald KJ, Merino G. CBe5E- (E = Al, Ga, In, Tl): planar pentacoordinate carbon in heptaatomic clusters. Physical Chemistry Chemical Physics : Pccp. 14: 14764-8. PMID 22532176 DOI: 10.1039/C2Cp40839B  0.52
2012 Lakuntza O, Matxain JM, Ruipérez F, Besora M, Maseras F, Ugalde JM, Schlangen M, Schwarz H. A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare [Ni(H)(OH)]+. Physical Chemistry Chemical Physics : Pccp. 14: 9306-10. PMID 22307359 DOI: 10.1039/C2Cp23502A  0.52
2012 Heidenreich A, Infante I, Ugalde JM. Ion energetics in electron-rich nanoplasmas New Journal of Physics. 14. DOI: 10.1088/1367-2630/14/7/075017  0.52
2012 Azpiroz JM, Infante I, Lopez X, Ugalde JM, De Angelis F. A first-principles study of II-VI (II = Zn; VI = O, S, Se, Te) semiconductor nanostructures Journal of Materials Chemistry. 22: 21453-21465. DOI: 10.1039/c2jm33744d  0.52
2012 Azpiroz JM, Lopez X, Ugalde JM, Infante I. Modeling surface passivation of ZnS quantum dots Journal of Physical Chemistry C. 116: 2740-2750. DOI: 10.1021/jp209863p  0.52
2012 Castro AC, Audiffred M, Mercero JM, Ugalde JM, Méndez-Rojas MA, Merino G. Planar tetracoordinate carbon in CE 4 2- (E = Al-Tl) clusters Chemical Physics Letters. 519: 29-33. DOI: 10.1016/J.Cplett.2011.11.030  0.52
2011 Mujika JI, Lopez X, Rezabal E, Castillo R, Marti S, Moliner V, Ugalde JM. A QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH. Journal of Inorganic Biochemistry. 105: 1446-56. PMID 22099154 DOI: 10.1016/j.jinorgbio.2011.07.019  0.6
2011 Lopez X, Piris M, Matxain JM, Ruipérez F, Ugalde JM. Natural orbital functional theory and reactivity studies of diradical rearrangements: ethylene torsion as a case study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 1673-6. PMID 21626644 DOI: 10.1002/cphc.201100190  0.6
2011 Mujika JI, Ruipérez F, Infante I, Ugalde JM, Exley C, Lopez X. Pro-oxidant activity of aluminum: Stabilization of the aluminum superoxide radical ion Journal of Physical Chemistry A. 115: 6717-6723. PMID 21604694 DOI: 10.1021/jp203290b  0.52
2011 Lopez X, Ruipérez F, Piris M, Matxain JM, Ugalde JM. Diradicals and diradicaloids in natural orbital functional theory. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 1061-5. PMID 21472967 DOI: 10.1002/cphc.201100136  0.6
2011 Martínez-Guajardo G, Sergeeva AP, Boldyrev AI, Heine T, Ugalde JM, Merino G. Unravelling phenomenon of internal rotation in B13+ through chemical bonding analysis. Chemical Communications (Cambridge, England). 47: 6242-4. PMID 21461423 DOI: 10.1039/C1Cc10821B  0.52
2011 Ruipérez F, Ugalde JM, Infante I. Electronic structure and bonding in heteronuclear dimers of V, Cr, Mo, and W: A CASSCF/CASPT2 study Inorganic Chemistry. 50: 9219-9229. DOI: 10.1021/ic200061h  0.52
2009 Mercero JM, Piris M, Matxain JM, Lopez X, Ugalde JM. Sandwich complexes of the metalloaromatic eta(3)-Al3R3 ligand. Journal of the American Chemical Society. 131: 6949-51. PMID 19413334 DOI: 10.1021/ja8095043  0.6
2009 Matxain JM, Piris M, Lopez X, Ugalde JM. Thermally stable solids based on endohedrally doped ZnS clusters. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 5138-44. PMID 19338037 DOI: 10.1002/chem.200802472  0.6
2009 Pearson JK, Gill PMW, Ugalde JM, Boyd RJ. Can correlation bring electrons closer together? Molecular Physics. 107: 1089-1093. DOI: 10.1080/00268970902740563  0.52
2009 Tiznado W, Perez-Peralta N, Islas R, Toro-Labbe A, Ugalde JM, Merino G. Designing 3-D molecular stars Journal of the American Chemical Society. 131: 9426-9431. DOI: 10.1021/ja903694d  0.52
2008 Matxain JM, Formoso E, Mercero JM, Piris M, Lopez X, Ugalde JM. Magnetic endohedral transition-metal-doped semiconducting-nanoclusters. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 8547-54. PMID 18668495 DOI: 10.1002/chem.200800376  0.6
2008 Piris M, Lopez X, Ugalde JM. Electron-pair density relaxation holes. The Journal of Chemical Physics. 128: 214105. PMID 18537413 DOI: 10.1063/1.2937456  0.6
2008 Matxain JM, Rezabal E, Lopez X, Ugalde JM, Gagliardi L. Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer. The Journal of Chemical Physics. 128: 194315. PMID 18500873 DOI: 10.1063/1.2920480  0.6
2007 Matxain JM, Piris M, Formoso E, Mercero JM, Lopez X, Ugalde JM. Endohedral stannaspherenes Mn@Sn12 and its dimer: ferromagnetic or antiferromagnetic? Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 2096-9. PMID 17722213 DOI: 10.1002/cphc.200700428  0.6
2007 Rezabal E, Mercero JM, Lopez X, Ugalde JM. Protein side chains facilitate Mg/Al exchange in model protein binding sites. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 2119-24. PMID 17712827 DOI: 10.1002/cphc.200700335  0.6
2007 Rezabal E, Mercero JM, Lopez X, Ugalde JM. A theoretical study of the principles regulating the specificity for Al(III) against Mg(II) in protein cavities. Journal of Inorganic Biochemistry. 101: 1192-200. PMID 17659345 DOI: 10.1016/j.jinorgbio.2007.06.010  0.6
2006 Rezabal E, Mercero JM, Lopez X, Ugalde JM. 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. 100: 374-84. PMID 16455140 DOI: 10.1016/j.jinorgbio.2005.12.007  0.6
2005 Ludeña EV, Lopez X, Ugalde JM. Non-Born-Oppenheimer treatment of the H2 Hookean molecule. The Journal of Chemical Physics. 123: 24102. PMID 16050736 DOI: 10.1063/1.1940611  0.6
2005 Mercero JM, Matxain JM, Lopez X, York DM, Largo A, Eriksson LA, Ugalde JM. Theoretical methods that help understanding the structure and reactivity of gas phase ions International Journal of Mass Spectrometry. 240: 37-99. DOI: 10.1016/J.Ijms.2004.09.018  0.52
2004 Ludeña EV, Ugalde JM, Lopez X, Fernández-Rico J, Ramírez G. A reinterpretation of the nature of the Fermi hole. The Journal of Chemical Physics. 120: 540-7. PMID 15267888 DOI: 10.1063/1.1630024  0.6
2004 Ugalde JM, Dunietz B, Dreuw A, Head-Gordon M, Boyd RJ. The spin dependence of the spatial size of Fe(II) and of the structure of Fe(II)-porphyrins Journal of Physical Chemistry A. 108: 4653-4657. DOI: 10.1021/Jp0489119  0.52
2000 Worsnop SK, Boyd RJ, Elorza JM, Sarasola C, Ugalde JM. Radial moments of the electron density: Gas phase results and the effects of solvation Journal of Chemical Physics. 112: 1113-1121. DOI: 10.1063/1.480666  0.52
2000 Silanes I, Ugalde JM, Boyd RJ. Cusp conditions for non-Coulombic interactions Journal of Molecular Structure: Theochem. 527: 27-33. DOI: 10.1016/S0166-1280(00)00475-9  0.52
2000 Mercero JM, Barrett P, Lam CW, Fowler JE, Ugalde JM, Pedersen LG. Quantum Mechanical Calculations on Phosphate Hydrolysis Reactions Journal of Computational Chemistry. 21: 43-51. DOI: 10.1002/(Sici)1096-987X(20000115)21:1<43::Aid-Jcc5>3.0.Co;2-8  0.52
1999 Mercero JM, Elorza JM, Ugalde JM, Boyd RJ. Electronic structures of the bound excited quartet states of the helium anion Physical Review a - Atomic, Molecular, and Optical Physics. 60: 4375-4378. DOI: 10.1103/Physreva.60.4375  0.52
1999 Fradera X, Sarasola C, Ugalde JM, Boyd RJ. The topological features of the intracule density of the uniform electron gas Chemical Physics Letters. 304: 393-398. DOI: 10.1016/S0009-2614(99)00310-3  0.52
1998 Worsnop SK, Boyd RJ, Sarasola C, Ugalde JM. A spin-density polarization index Journal of Chemical Physics. 108: 2824-2830. DOI: 10.1063/1.475673  0.52
1996 Lecea B, Arrastia I, Arrieta A, Roa G, Lopez X, Arriortua MI, Ugalde JM, Cossío FP. Solvent and Substituent Effects in the Periselectivity of the Staudinger Reaction between Ketenes and alpha,beta-Unsaturated Imines. A Theoretical and Experimental Study. The Journal of Organic Chemistry. 61: 3070-3079. PMID 11667169  0.6
1993 Maiz J, Arrieta A, Lopez X, Ugalde JM, Cossío FP, Lecea B. Transition structures for the reformatsky reaction. A theoretical (MNDO-PM3) study Tetrahedron Letters. 34: 6111-6114. DOI: 10.1016/S0040-4039(00)61743-4  0.52
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