| Year |
Citation |
Score |
| 2024 |
Escayola S, Jimenez-Izal E, Matito E, Ugalde JM, Grande-Aztatzi R, Mercero JM. Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects. Physical Chemistry Chemical Physics : Pccp. PMID 38597590 DOI: 10.1039/d4cp00484a |
0.736 |
|
| 2021 |
Mercero JM, Ugalde JM. Electronic Structure and Electron Delocalization in Bare and Dressed Boron Pentamer Clusters. The Journal of Physical Chemistry. A. PMID 34114818 DOI: 10.1021/acs.jpca.1c02305 |
0.385 |
|
| 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 |
0.754 |
|
| 2019 |
Rodríguez‐Mayorga M, Ramos‐Cordoba E, Lopez X, Solà M, Ugalde JM, Matito E. Cover Feature: The Coulomb Hole of the Ne Atom (ChemistryOpen 4/2019) Chemistryopen. 8: 400-400. DOI: 10.1002/Open.201900072 |
0.705 |
|
| 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 |
0.762 |
|
| 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 |
0.645 |
|
| 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 |
0.719 |
|
| 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 |
0.322 |
|
| 2016 |
Mercero J, Rodríguez-Mayorga M, Matito E, Lopez X, Ugalde J. The electron-pair density distribution of the 1,3Πu excited states of H2 Canadian Journal of Chemistry. 94: 998-1001. DOI: 10.1139/cjc-2016-0203 |
0.759 |
|
| 2016 |
Matito E, Casanova D, Lopez X, Ugalde JM. Exact exchange–correlation functional for the infinitely stretched hydrogen molecule Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1982-X |
0.707 |
|
| 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 |
0.313 |
|
| 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 |
0.755 |
|
| 2015 |
Mercero JM, Matito E, Ruipérez F, Infante I, Lopez X, Ugalde JM. Frontispiece: The Electronic Structure of the Al3−Anion: Is it Aromatic? Chemistry - a European Journal. 21: n/a-n/a. DOI: 10.1002/chem.201582761 |
0.718 |
|
| 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 |
0.746 |
|
| 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 |
0.751 |
|
| 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 |
0.353 |
|
| 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 |
0.35 |
|
| 2013 |
Piris M, Matxain JM, Lopez X, Ugalde JM. The one-electron picture in the Piris natural orbital functional 5 (PNOF5) Theoretical Chemistry Accounts. 132. DOI: 10.1007/s00214-012-1298-4 |
0.359 |
|
| 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 |
0.709 |
|
| 2012 |
Wang J, Wang Y, Ugalde JM. Electron-pair density decomposition for core-valence separable systems. Journal of Computational Chemistry. 33: 2243-9. PMID 22777638 DOI: 10.1002/jcc.23059 |
0.331 |
|
| 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 |
0.31 |
|
| 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 |
0.3 |
|
| 2011 |
Matxain JM, Piris M, Ruipérez F, Lopez X, Ugalde JM. Homolytic molecular dissociation in natural orbital functional theory. Physical Chemistry Chemical Physics : Pccp. 13: 20129-35. PMID 21904734 DOI: 10.1039/c1cp21696a |
0.363 |
|
| 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: 9219-29. PMID 21894920 DOI: 10.1021/ic200061h |
0.322 |
|
| 2011 |
Piris M, Lopez X, Ruipérez F, Matxain JM, Ugalde JM. A natural orbital functional for multiconfigurational states. The Journal of Chemical Physics. 134: 164102. PMID 21528945 DOI: 10.1063/1.3582792 |
0.316 |
|
| 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 |
0.32 |
|
| 2009 |
Pearson JK, Gill PMW, Ugalde JM, Boyd RJ. Can correlation bring electrons closer together? Molecular Physics. 107: 1089-1093. DOI: 10.1080/00268970902740563 |
0.699 |
|
| 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 |
0.434 |
|
| 2008 |
Piris M, Lopez X, Ugalde JM. Correlation holes for the helium dimer. The Journal of Chemical Physics. 128: 134102. PMID 18397048 DOI: 10.1063/1.2883959 |
0.313 |
|
| 2008 |
Russo N, Ramos MJ, Ugalde JM, Eriksson LA. Introduction International Journal of Quantum Chemistry. 108: 1873-1873. DOI: 10.1002/Qua.21776 |
0.379 |
|
| 2007 |
Wang J, Wang Y, Ni S, Lv S, Ugalde JM. Electron correlation in the GK state of the hydrogen molecule. The Journal of Chemical Physics. 127: 074307. PMID 17718613 DOI: 10.1063/1.2768531 |
0.396 |
|
| 2007 |
Matxain JM, Eriksson LA, Mercero JM, Lopez X, Piris M, Ugalde JM, Poater J, Matito E, Solà M. New Solids Based on B12N12Fullerenes The Journal of Physical Chemistry C. 111: 13354-13360. DOI: 10.1021/Jp073773J |
0.709 |
|
| 2007 |
Matxain JM, Eriksson LA, Formoso E, Piris M, Ugalde JM. Endohedral (X@ZniSi)i=4-160,± Nanoclusters, X = Li, Na, K, Cl, Br The Journal of Physical Chemistry C. 111: 3560-3565. DOI: 10.1021/Jp0668697 |
0.465 |
|
| 2006 |
Matxain JM, Eriksson LA, Mercero JM, Ugalde JM, Spano E, Hamad S, Catlow CR. Electronic excitation energies of Zn(i)S(i) nanoparticles. Nanotechnology. 17: 4100-5. PMID 21727544 DOI: 10.1088/0957-4484/17/16/018 |
0.564 |
|
| 2006 |
Wang J, Zhang L, Wang Y, Ugalde JM. Electron correlation in the 3 (1)Sigma(g)+ and 2 (1)Sigma(u)+ excited state lithium molecule. The Journal of Chemical Physics. 125: 234102. PMID 17190542 DOI: 10.1063/1.2404665 |
0.443 |
|
| 2006 |
Mercero JM, Formoso E, Matxain JM, Eriksson LA, Ugalde JM. Sandwich complexes based on the "all-metal" Al4 2- aromatic ring. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 4495-502. PMID 16683278 DOI: 10.1002/CHIN.200636001 |
0.484 |
|
| 2006 |
Wang J, Mercero JM, Silanes I, Ugalde JM. Counterintuitive effects of the electron correlation in the first-excited
1
Σ
+
g
state of the hydrogen molecule Europhysics Letters (Epl). 76: 808-814. DOI: 10.1209/EPL/I2006-10335-X |
0.333 |
|
| 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 |
0.464 |
|
| 2005 |
Valderrama EG, Ugalde JM. Electron correlation studies by means of local-scaling transformations and electron-pair density functions Journal of Mathematical Chemistry. 37: 211-231. DOI: 10.1007/S10910-004-1465-5 |
0.328 |
|
| 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 |
0.455 |
|
| 2001 |
Valderrama E, Ugalde JM. Role of electron-electron coalescence density in density functional theory International Journal of Quantum Chemistry. 86: 40-45. DOI: 10.1002/QUA.1618 |
0.346 |
|
| 2000 |
Fradera X, Duran M, Valderrama E, Ugalde JM. Charge-density concentration and electron-electron coalescence density in atoms and molecules Physical Review A. 62. DOI: 10.1103/Physreva.62.034502 |
0.37 |
|
| 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 |
0.539 |
|
| 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 |
0.558 |
|
| 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 |
0.563 |
|
| 1999 |
Mercero JM, Fowler JE, Sarasola C, Ugalde JM. Atomic configuration-interaction electron-electron counterbalance densities Physical Review A. 59: 4255-4258. DOI: 10.1103/PHYSREVA.59.4255 |
0.391 |
|
| 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 |
0.539 |
|
| 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 |
0.543 |
|
| 1996 |
Irigoras A, Ugalde J, Lopez X, Sarasola C. On the dissociation energy of Ti(OH2)+. An MCSCF, CCSD(T), and DFT study Canadian Journal of Chemistry. 74: 1824-1829. DOI: 10.1139/v96-203 |
0.303 |
|
| 1996 |
Lopez X, Ugalde JM, Sarasola C, Cossio FP. On the accuracy of density functional theory for ion–molecule clusters. A case study of PLn+ clusters of the first and second row hydrides Canadian Journal of Chemistry. 74: 1032-1048. DOI: 10.1139/v96-116 |
0.321 |
|
| 1996 |
García A, Ugalde JM. On the Molecular and Electronic Structures of the H3TiTiH3Species The Journal of Physical Chemistry. 100: 12277-12279. DOI: 10.1021/jp953779l |
0.312 |
|
| 1992 |
Dominguez L, Aguado M, Sarasola C, Ugalde JM. Analysis of the electron pair density for the ground state of carbon dioxide Journal of Physics B: Atomic, Molecular and Optical Physics. 25: 1137-1145. DOI: 10.1088/0953-4075/25/6/005 |
0.326 |
|
| 1992 |
Aguado M, Sarasola C, Dominguez L, Ugalde J. Moments of the electron-pair distribution function for first row diatomic molecules Journal of Molecular Structure: Theochem. 253: 311-318. DOI: 10.1016/0166-1280(92)87116-H |
0.302 |
|
| 1990 |
Sarasola C, Ugalde JM, Boyd RJ. 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. 23: 1095-1105. DOI: 10.1088/0953-4075/23/7/007 |
0.535 |
|
| 1990 |
Sarasola C, Choi SC, Ugalde JM, Boyd RJ. Topological evidence for an N?N bond incis-1,2-dinitrosoethene: The remarkable structure of the di-N-oxide of 1,2-diazacyclobutadiene Journal of Physical Organic Chemistry. 3: 143-146. DOI: 10.1002/Poc.610030303 |
0.539 |
|
| 1988 |
Boyd RJ, Sarasola C, Ugalde JM. Intracule densities and electron correlation in the hydrogen molecule Journal of Physics B: Atomic, Molecular and Optical Physics. 21: 2555-2561. DOI: 10.1088/0953-4075/21/14/008 |
0.477 |
|
| 1987 |
Ugalde JM, Boyd RJ, Perkyns JS. Angular aspects of electron correlation and the Coulomb hole. II. The 2 1S and the 2 3S excited states of helium The Journal of Chemical Physics. 87: 1216-1219. DOI: 10.1063/1.453302 |
0.596 |
|
| 1986 |
Ugalde JM, Boyd RJ. On the relationship between the electron-pair distribution function and the correlation energy of an atom International Journal of Quantum Chemistry. 29: 1-9. DOI: 10.1002/Qua.560290102 |
0.472 |
|
| 1985 |
Ugalde JM, Boyd RJ. The radius of the Fermi hole in atoms Journal of Physics B: Atomic and Molecular Physics. 18: L701-L705. DOI: 10.1088/0022-3700/18/20/001 |
0.589 |
|
| 1985 |
Ugalde JM, Boyd RJ. 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. 114: 197-200. DOI: 10.1016/0009-2614(85)85086-7 |
0.62 |
|
| 1985 |
Ugalde JM, Boyd RJ. Angular aspects of exchange correlation and the fermi hole International Journal of Quantum Chemistry. 27: 439-449. DOI: 10.1002/Qua.560270408 |
0.55 |
|
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