| Year |
Citation |
Score |
| 2022 |
Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, ... ... Fuentealba P, et al. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics : Pccp. PMID 36269074 DOI: 10.1039/d2cp02827a |
0.775 |
|
| 2021 |
Robles-Navarro A, Cárdenas C, Fuentealba P. Electronegativity under Confinement. Molecules (Basel, Switzerland). 26. PMID 34834015 DOI: 10.3390/molecules26226924 |
0.595 |
|
| 2021 |
Gómez T, Fuentealba P, Robles-Navarro A, Cárdenas C. Links among the Fukui potential, the alchemical hardness and the local hardness of an atom in a molecule. Journal of Computational Chemistry. PMID 34121207 DOI: 10.1002/jcc.26705 |
0.566 |
|
| 2021 |
Donoso R, Cárdenas C, Fuentealba P. Coulomb Explosion of Multi-charged Atomic Alkaline Metal Clusters. The Journal of Physical Chemistry. A. PMID 33730505 DOI: 10.1021/acs.jpca.1c00481 |
0.796 |
|
| 2020 |
Muñoz M, Robles-Navarro A, Fuentealba P, Cárdenas C. Predicting Deprotonation Sites Using Alchemical Derivatives. The Journal of Physical Chemistry. A. PMID 32286831 DOI: 10.1021/Acs.Jpca.9B09472 |
0.596 |
|
| 2020 |
Fuentealba P, Cárdenas C. On the chemical potential of the hydrogen atom Theoretical Chemistry Accounts. 139: 1-3. DOI: 10.1007/S00214-020-02611-1 |
0.336 |
|
| 2019 |
Maulén B, Echeverri A, Gomez T, Fuentealba P, Cardenas C. The Electron Localization Function in Excited States: The case of the ultra-fast proton transfer of the salicylidene methylamine. Journal of Chemical Theory and Computation. PMID 31461279 DOI: 10.1021/Acs.Jctc.9B00691 |
0.767 |
|
| 2019 |
Novoa T, Contreras-García J, Fuentealba P, Cárdenas C. The Pauli principle and the confinement of electron pairs in a double well: Aspects of electronic bonding under pressure. The Journal of Chemical Physics. 150: 204304. PMID 31153164 DOI: 10.1063/1.5089963 |
0.792 |
|
| 2019 |
Aliaga C, Fuentealba P, Muñoz F, Pastenes C, Rezende MC, Spodine E, Cárdenas C. Interaction of Nitroxide Radicals with an Au8 Nanostructure: Theoretical and Calorimetric Studies Journal of Physical Chemistry C. 123: 21713-21720. DOI: 10.1021/Acs.Jpcc.9B03422 |
0.303 |
|
| 2019 |
Robles‐Navarro A, Fuentealba P, Muñoz F, Cárdenas C. Electronic structure of first and second row atoms under harmonic confinement International Journal of Quantum Chemistry. 120. DOI: 10.1002/Qua.26132 |
0.356 |
|
| 2018 |
Robles A, Franco-Pérez M, Gázquez JL, Cárdenas C, Fuentealba P. Local electrophilicity. Journal of Molecular Modeling. 24: 245. PMID 30128757 DOI: 10.1007/s00894-018-3785-6 |
0.741 |
|
| 2017 |
Pino-Rios R, Yañez O, Inostroza D, Ruiz L, Cardenas C, Fuentealba P, Tiznado W. Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function. Journal of Computational Chemistry. 38: 481-488. PMID 28128851 DOI: 10.1002/Jcc.24699 |
0.793 |
|
| 2016 |
Donoso R, Rössler J, Llano-Gil S, Fuentealba P, Cárdenas C. Ferromagnetic bond of Li10 cluster: An alternative approach in terms of effective ferromagnetic sites. The Journal of Chemical Physics. 145: 094301. PMID 27608996 DOI: 10.1063/1.4961974 |
0.795 |
|
| 2016 |
Vásquez-Espinal A, Torres-Vega JJ, Alvarez-Thon L, Fuentealba P, Islas R, Tiznado W. Boron avoids cycloalkane-like structures in the LinBnH2n series New Journal of Chemistry. 40: 2007-2013. DOI: 10.1039/C5Nj02051D |
0.774 |
|
| 2016 |
Vásquez-Espinal A, Pino-Rios R, Fuentealba P, Orellana W, Tiznado W. Insights into the hydrogen dissociation mechanism on lithium edge-decorated carbon rings and graphene nanoribbon International Journal of Hydrogen Energy. 41: 5709-5715. DOI: 10.1016/J.Ijhydene.2016.02.018 |
0.795 |
|
| 2015 |
Gazitúa M, Fuentealba P, Contreras R, Ormazábal-Toledo R. Lewis Acidity/Basicity Changes in Imidazolium Based Ionic Liquids Brought About by Impurities. The Journal of Physical Chemistry. B. 119: 13160-6. PMID 26403375 DOI: 10.1021/Acs.Jpcb.5B05305 |
0.51 |
|
| 2015 |
Inostroza D, Cárdenas C, Fuentealba P. A numerical study of the Lieb–Thirring kinetic energy lower bound Molecular Physics. 1-6. DOI: 10.1080/00268976.2015.1119903 |
0.369 |
|
| 2015 |
Pison L, Bernales V, Fuentealba P, Padua AAH, Costa Gomes MF. Isobutane as a probe of the structure of 1alkyl3methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids Journal of Chemical Thermodynamics. 89: 98-103. DOI: 10.1016/J.Jct.2015.04.026 |
0.692 |
|
| 2014 |
Bultinck P, Cardenas C, Fuentealba P, Johnson PA, Ayers PW. How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States. Journal of Chemical Theory and Computation. 10: 202-10. PMID 26579903 DOI: 10.1021/Ct400874D |
0.699 |
|
| 2014 |
Cerda-Monje A, Ormazábal-Toledo R, Cárdenas C, Fuentealba P, Contreras R. Regional electrophilic and nucleophilic Fukui functions efficiently highlight the Lewis acidic/basic regions in ionic liquids. The Journal of Physical Chemistry. B. 118: 3696-701. PMID 24617616 DOI: 10.1021/Jp5009994 |
0.684 |
|
| 2014 |
Heidar Zadeh F, Fuentealba P, Cárdenas C, Ayers PW. An information-theoretic resolution of the ambiguity in the local hardness. Physical Chemistry Chemical Physics : Pccp. 16: 6019-26. PMID 24553911 DOI: 10.1039/C3Cp52906A |
0.684 |
|
| 2014 |
Donoso R, Cárdenas C, Fuentealba P. Ab initio molecular dynamics study of small alkali metal clusters. The Journal of Physical Chemistry. A. 118: 1077-83. PMID 24432827 DOI: 10.1021/Jp4079025 |
0.346 |
|
| 2014 |
Bultinck P, Cardenas C, Fuentealba P, Johnson PA, Ayers PW. How to compute the fukui matrix and function for systems with (quasi-)degenerate states Journal of Chemical Theory and Computation. 10: 202-210. DOI: 10.1021/ct400874d |
0.427 |
|
| 2013 |
Bultinck P, Cardenas C, Fuentealba P, Johnson PA, Ayers PW. Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground States. Journal of Chemical Theory and Computation. 9: 4779-88. PMID 26583396 DOI: 10.1021/Ct4005454 |
0.699 |
|
| 2013 |
Moura L, Mishra M, Bernales V, Fuentealba P, Padua AA, Santini CC, Costa Gomes MF. Effect of unsaturation on the absorption of ethane and ethylene in imidazolium-based ionic liquids. The Journal of Physical Chemistry. B. 117: 7416-25. PMID 23713882 DOI: 10.1021/Jp403074Z |
0.693 |
|
| 2013 |
Fuentealba P, Cárdenas C. On the exponential model for energy with respect to number of electrons Journal of Molecular Modeling. 19: 2849-2853. PMID 23247409 DOI: 10.1007/S00894-012-1708-5 |
0.61 |
|
| 2013 |
Muñoz F, Cardenas C, Rogan J, Valdivia JA, Fuentealba P, Kiwi M. Ab initio molecular dynamics simulations of Ti2 on C 20 collisions and C20Ti2 configurations Journal of Physical Chemistry C. 117: 4287-4291. DOI: 10.1021/Jp3120786 |
0.356 |
|
| 2013 |
Bultinck P, Cardenas C, Fuentealba P, Johnson PA, Ayers PW. Atomic charges and the electrostatic potential are ill-defined in degenerate ground states Journal of Chemical Theory and Computation. 9: 4779-4788. DOI: 10.1021/ct4005454 |
0.468 |
|
| 2013 |
Muñoz M, Varas A, Cárdenas C, Rogan J, Fuentealba P. Performance of modified Lennard-Jones potential to seed ab initio calculations of small cadmium clusters Computational and Theoretical Chemistry. 1021: 249-255. DOI: 10.1016/J.Comptc.2013.07.041 |
0.387 |
|
| 2012 |
Cárdenas C, Muñoz F, Muñoz M, Bernardin A, Fuentealba P. A new isomer of C20 and a way to a new C240. Physical Chemistry Chemical Physics : Pccp. 14: 14810-4. PMID 22847455 DOI: 10.1039/C2Cp41691C |
0.57 |
|
| 2011 |
Osorio E, Ferraro MB, Oña OB, Cardenas C, Fuentealba P, Tiznado W. Assembling Small Silicon Clusters Using Criteria of Maximum Matching of the Fukui Functions. Journal of Chemical Theory and Computation. 7: 3995-4001. PMID 26598345 DOI: 10.1021/Ct200643Z |
0.788 |
|
| 2011 |
Mera-Adasme R, Mendizábal F, Olea-Azar C, Miranda-Rojas S, Fuentealba P. A computationally efficient and reliable bond order measure. The Journal of Physical Chemistry. A. 115: 4397-405. PMID 21469689 DOI: 10.1021/Jp107498H |
0.357 |
|
| 2011 |
Cárdenas C, Tiznado W, Ayers PW, Fuentealba P. The Fukui potential and the capacity of charge and the global hardness of atoms. The Journal of Physical Chemistry. A. 115: 2325-31. PMID 21351729 DOI: 10.1021/Jp109955Q |
0.797 |
|
| 2011 |
Cárdenas C, Tiznado W, Ayers PW, Fuentealba P. The Fukui potential and the capacity of charge and the global hardness of atoms Journal of Physical Chemistry A. 115: 2325-2331. DOI: 10.1021/jp109955q |
0.736 |
|
| 2011 |
Osorio E, Ferraro MB, Oña OB, Cardenas C, Fuentealba P, Tiznado W. Assembling small silicon clusters using criteria of maximum matching of the Fukui functions Journal of Chemical Theory and Computation. 7: 3995-4001. DOI: 10.1021/ct200643z |
0.692 |
|
| 2011 |
Pérez-Villa A, David J, Fuentealba P, Restrepo A. Octahedral complexes of the series of actinides hexafluorides AnF 6 Chemical Physics Letters. 507: 57-62. DOI: 10.1016/J.Cplett.2011.03.064 |
0.395 |
|
| 2011 |
Centeno J, Fuentealba P. Big bang methodology applied to atomic clusters International Journal of Quantum Chemistry. 111: 1419-1435. DOI: 10.1002/Qua.22860 |
0.376 |
|
| 2011 |
Mejía SM, Orrego JF, Espinal JF, Fuentealba P, Mondragón F. Exploration of the (ethanol) 4-water heteropentamers potential energy surface by simulated annealing and Ab initio molecular dynamics International Journal of Quantum Chemistry. 111: 3080-3096. DOI: 10.1002/Qua.22664 |
0.361 |
|
| 2010 |
Fuentealba P, Florez E, Tiznado W. Topological Analysis of the Fukui Function. Journal of Chemical Theory and Computation. 6: 1470-8. PMID 26615684 DOI: 10.1021/Ct100022W |
0.804 |
|
| 2010 |
Comelli NC, Fuentealba P, Castro EA, Jubert AH. Theoretical characterization of some amides and esters derivatives of valproic acid Journal of Molecular Modeling. 16: 343-359. PMID 19609575 DOI: 10.1007/S00894-009-0554-6 |
0.334 |
|
| 2010 |
Fuentealba P, Florez E, Tiznado W. Topological analysis of the Fukui function Journal of Chemical Theory and Computation. 6: 1470-1478. DOI: 10.1021/ct100022w |
0.766 |
|
| 2010 |
Fuentealba P, David J, Guerra D. Density functional based reactivity parameters: Thermodynamic or kinetic concepts? Journal of Molecular Structure: Theochem. 943: 127-137. DOI: 10.1016/J.Theochem.2009.11.014 |
0.583 |
|
| 2009 |
Tiznado W, Oña OB, Caputo MC, Ferraro MB, Fuentealba P. Theoretical Study of the Structure and Electronic Properties of Si3On(-) and Si6On(-) (n = 1-6) Clusters. Fragmentation and Formation Patterns. Journal of Chemical Theory and Computation. 5: 2265-73. PMID 26616613 DOI: 10.1021/ct900320r |
0.82 |
|
| 2009 |
Pérez-Méndez C, Fuentealba P, Contreras R. On the Gas-Phase Electronic Chemical Potential of Anions. Journal of Chemical Theory and Computation. 5: 2944-2949. PMID 26609975 DOI: 10.1021/Ct900164A |
0.592 |
|
| 2009 |
Centeno J, Contreras R, Fuentealba P. Endohedral cluster of Li(10)O with T(d) symmetry. The Journal of Physical Chemistry. A. 113: 13451-6. PMID 19852445 DOI: 10.1021/Jp902665P |
0.561 |
|
| 2009 |
Cárdenas C, Rabi N, Ayers PW, Morell C, Jaramillo P, Fuentealba P. Chemical reactivity descriptors for ambiphilic reagents: dual descriptor, local hypersoftness, and electrostatic potential. The Journal of Physical Chemistry. A. 113: 8660-7. PMID 19580251 DOI: 10.1021/Jp902792N |
0.725 |
|
| 2009 |
Jaramillo P, Pérez P, Fuentealba P. On the nucleophilicity of boryllithium compounds. A theoretical study. The Journal of Physical Chemistry. A. 113: 6812-7. PMID 19459612 DOI: 10.1021/Jp900945K |
0.327 |
|
| 2009 |
Guerra D, Contreras R, Cedillo A, Aizman A, Fuentealba P. On the principle of spin potential equalization. The Journal of Physical Chemistry. A. 113: 1390-6. PMID 19149464 DOI: 10.1021/Jp8066348 |
0.776 |
|
| 2009 |
Ayers PW, Fuentealba P. Density-functional theory with additional basic variables: Extended Legendre transform Physical Review a - Atomic, Molecular, and Optical Physics. 80. DOI: 10.1103/Physreva.80.032510 |
0.496 |
|
| 2009 |
Cárdenas C, Rabi N, Ayers PW, Morell C, Jaramillo P, Fuentealba P. Chemical reactivity descriptors for ambiphilic reagents: Dual descriptor, local hypersoftness, and electrostatic potential Journal of Physical Chemistry A. 113: 8660-8667. DOI: 10.1021/jp902792n |
0.467 |
|
| 2009 |
Tiznado W, Oña OB, Caputo MC, Ferraro MB, Fuentealba P. Theoretical Study of the Structure and Electronic Properties of Si 3O n -and Si 6O n -(n=1-6) Clusters. Fragmentation and Formation Patterns Journal of Chemical Theory and Computation. 5: 2265-2273. DOI: 10.1021/ct900320r |
0.682 |
|
| 2009 |
Pérez-Méndez C, Fuentealba P, Contreras R. On the gas-phase electronic chemical potential of anions Journal of Chemical Theory and Computation. 5: 2944-2949. DOI: 10.1021/ct900164a |
0.461 |
|
| 2009 |
Guerra D, Vargas R, Fuentealba P, Garza J. Modeling Pressure Effects on the Electronic Properties of Ca, Sr, and Ba by the Confined Atoms Model Advances in Quantum Chemistry. 58: 1-12. DOI: 10.1016/S0065-3276(09)00705-9 |
0.607 |
|
| 2009 |
Florez E, Fuentealba P. A theoretical study of alkali metal atomic clusters: From Lin to Csn (n = 2-8) International Journal of Quantum Chemistry. 109: 1080-1093. DOI: 10.1002/Qua.21906 |
0.698 |
|
| 2008 |
Pérez JF, Florez E, Hadad CZ, Fuentealba P, Restrepo A. Stochastic search of the quantum conformational space of small lithium and bimetallic lithium-sodium clusters. The Journal of Physical Chemistry. A. 112: 5749-55. PMID 18517180 DOI: 10.1021/Jp802176W |
0.68 |
|
| 2008 |
Inostroza N, Letelier JR, Senent ML, Fuentealba P. Theoretical ro-vibrational spectrum of CF+ Spectrochimica Acta - Part a: Molecular and Biomolecular Spectroscopy. 71: 798-802. PMID 18378187 DOI: 10.1016/J.Saa.2008.02.027 |
0.325 |
|
| 2008 |
Cárdenas C, De Proft F, Chamorro E, Fuentealba P, Geerlings P. Theoretical study of the surface reactivity of alkaline earth oxides: local density of states evaluation of the local softness. The Journal of Chemical Physics. 128: 034708. PMID 18205519 DOI: 10.1063/1.2819239 |
0.716 |
|
| 2008 |
Florez E, Mondragón F, Fuentealba P, Illas F. Effect of surface site on the spin state of first-row transition metals adsorbed on MgO: Embedded cluster model and hybrid density functional theory calculations Physical Review B - Condensed Matter and Materials Physics. 78. DOI: 10.1103/Physrevb.78.075426 |
0.678 |
|
| 2008 |
Cárdenas C, De Proft F, Chamorro E, Fuentealba P, Geerlings P. Theoretical study of the surface reactivity of alkaline earth oxides: Local density of states evaluation of the local softness Journal of Chemical Physics. 128. DOI: 10.1063/1.2819239 |
0.533 |
|
| 2008 |
Péreza JF, Florez E, Hadad CZ, Fuentealba P, Restrepo A. Stochastic search of the quantum conformational space of small lithium and bimetallic lithium-sodium clusters Journal of Physical Chemistry A. 112: 5749-5755. DOI: 10.1021/jp802176w |
0.583 |
|
| 2008 |
Fuentealba P, Chamorro E, Santos JC. Chapter 5 Understanding and using the electron localization function Theoretical and Computational Chemistry. 19: 57-85. DOI: 10.1016/S1380-7323(07)80006-9 |
0.668 |
|
| 2008 |
Meneses L, Araya A, Pilaquinga F, Fuentealba P. Relationship between the electrophilicity and σp Hammett constant in Baeyer-Villiger reactions Chemical Physics Letters. 460: 27-30. DOI: 10.1016/J.Cplett.2008.05.044 |
0.64 |
|
| 2008 |
David J, Fuentealba P, Restrepo A. Relativistic effects on the hexafluorides of group 10 metals Chemical Physics Letters. 457: 42-44. DOI: 10.1016/J.Cplett.2008.04.003 |
0.332 |
|
| 2008 |
Florez E, Fuentealba P, Mondragón F. Chemical reactivity of oxygen vacancies on the MgO surface: Reactions with CO2, NO2 and metals Catalysis Today. 133: 216-222. DOI: 10.1016/J.Cattod.2007.12.087 |
0.664 |
|
| 2007 |
Florez E, Mondragón F, Truong TN, Fuentealba P. Density functional theory characterization of the formation of copper clusters on Fs and Fs + centers on a MgO surface Surface Science. 601: 656-664. DOI: 10.1016/J.Susc.2006.10.040 |
0.669 |
|
| 2007 |
Meneses L, Araya A, Pilaquinga F, Contreras R, Fuentealba P. Local hardness: An application to electrophilic additions Chemical Physics Letters. 446: 170-175. DOI: 10.1016/J.Cplett.2007.07.092 |
0.73 |
|
| 2007 |
Santos JC, Fuentealba P. Aromaticity and electronic structure of silabenzenes. Possible existence of a new cluster Si6Li6 Chemical Physics Letters. 443: 439-442. DOI: 10.1016/J.Cplett.2007.06.105 |
0.403 |
|
| 2007 |
Guerra D, Fuentealba P, Aizman A, Contreras R. β-Scission of thioimidoyl radicals (R1-N-C{radical dot}{double bond, long}S-R2): A theoretical scale of radical leaving group ability Chemical Physics Letters. 443: 383-388. DOI: 10.1016/J.Cplett.2007.06.053 |
0.669 |
|
| 2007 |
Cár-Denas C, Chamorro E, Galván M, Fuentealba P. Nuclear Fukui functions from nonintegral electron number calculations International Journal of Quantum Chemistry. 107: 807-815. DOI: 10.1002/Qua.21202 |
0.607 |
|
| 2007 |
Fuentealba P, Chamorro E, Cárdenas C. Further exploration of the Fukui function, hardness, and other reactivity indices and its relationships within the Kohn-Sham scheme International Journal of Quantum Chemistry. 107: 37-45. DOI: 10.1002/Qua.21021 |
0.593 |
|
| 2006 |
Florez E, Mondragón F, Fuentealba P. Effect of Ni and Pd on the geometry, electronic properties, and active sites of copper clusters. The Journal of Physical Chemistry. B. 110: 13793-8. PMID 16836325 DOI: 10.1021/Jp060521U |
0.659 |
|
| 2006 |
Jaramillo P, Pérez P, Contreras R, Tiznado W, Fuentealba P. Definition of a nucleophilicity scale. The Journal of Physical Chemistry. A. 110: 8181-7. PMID 16805506 DOI: 10.1021/Jp057351Q |
0.743 |
|
| 2006 |
Florez E, Mondragón F, Truong TN, Fuentealba P. Transition-metal atom adsorption on an Fs defect site of MgO (100) and the interaction with a hydrogen atom Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.115423 |
0.635 |
|
| 2006 |
Florez E, Mondragón F, Fuentealba P. Effect of Ni and Pd on the geometry, electronic properties, and active sites of copper clusters Journal of Physical Chemistry B. 110: 13793-13798. DOI: 10.1021/jp060521u |
0.608 |
|
| 2006 |
Castro EA, Campodónico PR, Contreras R, Fuentealba P, Santos JG, Leis JR, García-Río L, Saez JA, Domingo LR. Experimental and theoretical study on the substitution reactions of aryl 2,4-dinitrophenyl carbonates with quinuclidines Tetrahedron. 62: 2555-2562. DOI: 10.1016/J.Tet.2005.12.044 |
0.511 |
|
| 2006 |
Meneses L, Fuentealba P, Contreras R. On the variations of electronic chemical potential and chemical hardness induced by solvent effects Chemical Physics Letters. 433: 54-57. DOI: 10.1016/J.Cplett.2006.10.124 |
0.701 |
|
| 2006 |
Jaramillo P, Fuentealba P, Pérez P. Nucleophilicity scale for n- and π-nucleophiles Chemical Physics Letters. 427: 421-425. DOI: 10.1016/J.Cplett.2006.06.066 |
0.308 |
|
| 2006 |
Guerra D, Castillo R, Andrés J, Fuentealba P, Aizman A, Contreras R. Homofugality: A new reactivity index describing the leaving group ability in homolytic substitution reactions Chemical Physics Letters. 424: 437-442. DOI: 10.1016/J.Cplett.2006.04.092 |
0.655 |
|
| 2006 |
Vázquez-Mayagoitia A, Vargas R, Nichols JA, Fuentealba P, Garza J. Relationship between singlet-triplet excitation energies and the Kohn-Sham orbitals obtained with potentials that exhibit a wrong asymptotic behavior Chemical Physics Letters. 419: 207-212. DOI: 10.1016/J.Cplett.2005.11.075 |
0.349 |
|
| 2006 |
Guerra D, Contreras R, Pérez P, Fuentealba P. Hardness and softness kernels, and related indices in the spin polarized version of density functional theory Chemical Physics Letters. 419: 37-43. DOI: 10.1016/J.Cplett.2005.11.039 |
0.669 |
|
| 2006 |
Cárdenas C, Lamsabhi AM, Fuentealba P. Nuclear reactivity indices in the context of spin polarized density functional theory Chemical Physics. 322: 303-310. DOI: 10.1016/J.Chemphys.2005.09.001 |
0.311 |
|
| 2005 |
Santos JC, Andres J, Aizman A, Fuentealba P. An Aromaticity Scale Based on the Topological Analysis of the Electron Localization Function Including σ and π Contributions. Journal of Chemical Theory and Computation. 1: 83-6. PMID 26641119 DOI: 10.1021/Ct0499276 |
0.388 |
|
| 2005 |
Santos JC, Andres J, Aizman A, Fuentealba P, Polo V. A theoretical study on the reaction mechanism for the bergman cyclization from the perspective of the electron localization function and catastrophe theory. The Journal of Physical Chemistry. A. 109: 3687-93. PMID 16839035 DOI: 10.1021/Jp0441947 |
0.395 |
|
| 2005 |
Florez E, Tiznado W, Mondragón F, Fuentealba P. Theoretical study of the interaction of molecular oxygen with copper clusters. The Journal of Physical Chemistry. A. 109: 7815-21. PMID 16834159 DOI: 10.1021/Jp052245+ |
0.789 |
|
| 2005 |
Tiznado W, Chamorro E, Contreras R, Fuentealba P. Comparison among four different ways to condense the Fukui function. The Journal of Physical Chemistry. A. 109: 3220-4. PMID 16833651 DOI: 10.1021/Jp0450787 |
0.798 |
|
| 2005 |
Tiznado W, Ona OB, Bazterra VE, Caputo MC, Facelli JC, Ferraro MB, Fuentealba P. Theoretical study of the adsorption of H on Si n clusters, (n=3-10) Journal of Chemical Physics. 123. PMID 16356043 DOI: 10.1063/1.2128675 |
0.799 |
|
| 2005 |
Tiznado WA, Fuentealba P, Ortiz JV. Pseudopotential and electron propagator methods for the calculation of the photoelectron spectra of anionic silicon clusters: predictions on Si10-. The Journal of Chemical Physics. 123: 144314. PMID 16238398 DOI: 10.1063/1.2048506 |
0.732 |
|
| 2005 |
Campodónico PR, Fuentealba P, Castro EA, Santos JG, Contreras R. Relationships between the electrophilicity index and experimental rate coefficients for the aminolysis of thiolcarbonates and dithiocarbonates Journal of Organic Chemistry. 70: 1754-1760. PMID 15730298 DOI: 10.1021/Jo048127K |
0.751 |
|
| 2005 |
Tiznado WA, Fuentealba P, Ortiz JV. Pseudopotential and electron propagator methods for the calculation of the photoelectron spectra of anionic silicon clusters: Predictions on Si 10 - Journal of Chemical Physics. 123. DOI: 10.1063/1.2048506 |
0.709 |
|
| 2005 |
Florez E, Tiznado W, Mondragón F, Fuentealba P. Theoretical study of the interaction of molecular oxygen with copper clusters Journal of Physical Chemistry A. 109: 7815-7821. DOI: 10.1021/jp052245+ |
0.774 |
|
| 2005 |
Meneses L, Fuentealba P, Contreras R. Relationship between the electrophilicity of substituting agents and substrate selectivity in Friedel-Crafts reactions Tetrahedron. 61: 831-836. DOI: 10.1016/J.Tet.2004.11.038 |
0.705 |
|
| 2005 |
Chamorro E, Duque M, Cárdenas C, Santos J, Tiznado W, Fuentealba P. Condensation of the highest occupied molecular orbital within the electron localization function domains Journal of Chemical Sciences. 117: 419-424. DOI: 10.1007/Bf02708345 |
0.791 |
|
| 2005 |
Fuentealba P, Padilla-Campos L. Electronic properties of small bimetallic LinCum (n, m ≤ 4) clusters. A comparison with Lin and Cun clusters International Journal of Quantum Chemistry. 102: 498-505. DOI: 10.1002/Qua.20459 |
0.416 |
|
| 2004 |
Santos JC, Tiznado W, Contreras R, Fuentealba P. Sigma-pi separation of the electron localization function and aromaticity. The Journal of Chemical Physics. 120: 1670-3. PMID 15268298 DOI: 10.1063/1.1635799 |
0.769 |
|
| 2004 |
Fuentealba P, Padilla-Campos L, Reyes O. On the theoretical calculation of the static dipole polarizabilities of Lin, Cun (n ≤ 8) and LinCum (n, m ≤ 4) Journal of Computational Methods in Sciences and Engineering. 4: 589-596. DOI: 10.3233/Jcm-2004-4405 |
0.355 |
|
| 2004 |
Bazterra VE, Oña O, Caputo MC, Ferraro MB, Fuentealba P, Facelli JC. Modified genetic algorithms to model cluster structures in medium-size silicon clusters Physical Review a - Atomic, Molecular, and Optical Physics. 69: 053202-1. DOI: 10.1103/Physreva.69.053202 |
0.376 |
|
| 2004 |
Bulat FA, Chamorro E, Fuentealba P, Toro-Labbé A. Condensation of Frontier Molecular Orbital Fukui Functions Journal of Physical Chemistry A. 108: 342-349. DOI: 10.1021/Jp036416R |
0.697 |
|
| 2004 |
Oña O, Bazterra VE, Caputo MC, Ferraro MB, Fuentealba P, Facelli JC. Modified genetic algorithms to model atomic cluster structures: CuSi clusters Journal of Molecular Structure: Theochem. 681: 149-155. DOI: 10.1016/J.Theochem.2004.04.060 |
0.737 |
|
| 2004 |
Fuentealba P. The static dipole polarizability of aluminium atom: Discrepancy between theory and experiment Chemical Physics Letters. 397: 459-461. DOI: 10.1016/J.Cplett.2004.09.013 |
0.361 |
|
| 2004 |
Arratia-Pérez R, Alvarez-Thon L, Fuentealba P. Calculated geometry and paramagnetic hyperfine structure of the Cu7 cluster Chemical Physics Letters. 397: 408-411. DOI: 10.1016/J.Cplett.2004.08.139 |
0.353 |
|
| 2004 |
Santos JC, Chamorro E, Contreras R, Fuentealba P. Local reactivity index as descriptor of benzene adsorption in cluster models of exchanged zeolite-Y Chemical Physics Letters. 383: 612-616. DOI: 10.1016/J.Cplett.2003.11.083 |
0.708 |
|
| 2004 |
Meneses L, Tiznado W, Contreras R, Fuentealba P. A proposal for a new local hardness as selectivity index Chemical Physics Letters. 383: 181-187. DOI: 10.1016/J.Cplett.2003.11.019 |
0.781 |
|
| 2003 |
Chamorro E, Chattaraj PK, Fuentealba P. Variation of the Electrophilicity Index along the Reaction Path. The Journal of Physical Chemistry. A. 107: 7068-72. PMID 26313132 DOI: 10.1021/Jp035435Y |
0.64 |
|
| 2003 |
Chamorro E, Fuentealba P, Savin A. Electron probability distribution in AIM and ELF basins. Journal of Computational Chemistry. 24: 496-504. PMID 12594792 DOI: 10.1002/Jcc.10242 |
0.73 |
|
| 2003 |
Melin J, Aparicio F, Galván M, Fuentealba P, Contreras R. Chemical reactivity in the {N, NS, v(r)} space Journal of Physical Chemistry A. 107: 3831-3835. DOI: 10.1021/Jp034195J |
0.556 |
|
| 2003 |
Simón-Manso Y, Fuentealba P. On the location of the electron lone pair of XeF6 and related molecules Journal of Molecular Structure: Theochem. 634: 89-94. DOI: 10.1016/S0166-1280(03)00325-7 |
0.391 |
|
| 2003 |
Santos JC, Fuentealba P. Theoretical characterization of linear [n]-ladderanes and some isomers Chemical Physics Letters. 377: 449-454. DOI: 10.1016/S0009-2614(03)01198-9 |
0.312 |
|
| 2003 |
Gómez B, Fuentealba P, Contreras R. The maximum hardness and minimum polarizability principles as the basis for the study of reaction profiles Theoretical Chemistry Accounts. 110: 421-427. DOI: 10.1007/S00214-003-0497-4 |
0.529 |
|
| 2003 |
Padilla-Campos L, Fuentealba P. Theoretical study of the adsorption of oxygen on a Cu(100) surface and the coadsorption with alkali atoms Theoretical Chemistry Accounts. 110: 414-420. DOI: 10.1007/S00214-003-0496-5 |
0.314 |
|
| 2003 |
Melin J, Fuentealba P. Application of the electron localization function of radical systems International Journal of Quantum Chemistry. 92: 381-390. DOI: 10.1002/Qua.10515 |
0.371 |
|
| 2002 |
Bazterra VE, Caputo MC, Ferraro MB, Fuentealba P. On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters Journal of Chemical Physics. 117: 11158-11165. DOI: 10.1063/1.1521761 |
0.405 |
|
| 2002 |
Santos JC, Contreras R, Chamorro E, Fuentealba P. Local reactivity index defined through the density of states describes the basicity of alkaline-exchanged zeolites Journal of Chemical Physics. 116: 4311-4316. DOI: 10.1063/1.1449944 |
0.71 |
|
| 2002 |
Chamorro E, Santos JC, Gómez B, Contreras R, Fuentealba P. The bonding nature of some simple sigmatropic transition states from the topological analysis of the electron localization function Journal of Physical Chemistry A. 106: 11533-11539. DOI: 10.1021/Jp025958Q |
0.711 |
|
| 2002 |
Gómez B, Chattaraj PK, Chamorro E, Contreras R, Fuentealba P. A density functional study of the Claisen rearrangement of allyl aryl ether, allyl arylamine, allyl aryl thio ether, and a series of meta-substituted molecules through reactivity and selectivity profiles Journal of Physical Chemistry A. 106: 11227-11233. DOI: 10.1021/Jp020437O |
0.718 |
|
| 2002 |
Chamorro E, Toro-Labbe A, Fuentealba P. Theoretical study of intramolecular proton transfer reactions in some thiooxalic acid derivatives Journal of Physical Chemistry A. 106: 3891-3898. DOI: 10.1021/Jp0143185 |
0.598 |
|
| 2002 |
Fuentealba P, Melin J. Atomic spin-density polarization index and atomic spin-density information entropy distance International Journal of Quantum Chemistry. 90: 334-341. DOI: 10.1002/Qua.994 |
0.345 |
|
| 2001 |
Chamorro E, Fuentealba P, Contreras R. Higher order derivatives for nuclear indexes in the framework of density functional theory Journal of Chemical Physics. 115: 6822-6826. DOI: 10.1063/1.1394755 |
0.703 |
|
| 2001 |
Chamorro E, Santos JC, Gómez B, Contreras R, Fuentealba P. Topological analysis of the electron localization function applied to the study of the [1,3] sigmatropic shift of fluorine in 3-fluorpropene Journal of Chemical Physics. 114: 23-24. DOI: 10.1063/1.1328397 |
0.74 |
|
| 2001 |
Fuentealba P, Savin A. Bonding analysis of hydrogenated lithium clusters using the electron localization function Journal of Physical Chemistry A. 105: 11531-11533. DOI: 10.1021/Jp012004B |
0.612 |
|
| 2001 |
Chattaraj PK, Gómez B, Chamorro E, Santos J, Fuentealba P. Scrutiny of the HSAB principle in some representative acid-base reactions Journal of Physical Chemistry A. 105: 8815-8820. DOI: 10.1021/Jp011767W |
0.665 |
|
| 2000 |
Chamorro E, Contreras R, Fuentealba P. Some relationships within the nonlocal (pair-site) chemical reactivity formalism of density functional theory Journal of Chemical Physics. 113: 10861-10866. DOI: 10.1063/1.1327265 |
0.702 |
|
| 2000 |
Fuentealba P, Pérez P, Contreras R. On the condensed Fukui function Journal of Chemical Physics. 113: 2544-2551. DOI: 10.1063/1.1305879 |
0.582 |
|
| 2000 |
Fuentealba P, Simón-Manso Y, Chattaraj PK. Molecular Electronic Excitations and the Minimum Polarizability Principle The Journal of Physical Chemistry A. 104: 3185-3187. DOI: 10.1021/Jp992973V |
0.575 |
|
| 2000 |
Fuentealba P, Savin A. Electronic Structure and Bonding of the Ground State of Alkaline-Earth-Metal Monoxides and Carbides The Journal of Physical Chemistry A. 104: 10882-10886. DOI: 10.1021/jp001669v |
0.514 |
|
| 2000 |
Pérez P, Simón-Manso Y, Aizman A, Fuentealba P, Contreras R. Empirical energy - Density relationships for the analysis of substituent effects in chemical reactivity Journal of the American Chemical Society. 122: 4756-4762. DOI: 10.1021/Ja994108U |
0.584 |
|
| 2000 |
Chattaraj PK, Fuentealba P, Gómez B, Contreras R. Woodward-Hoffmann rule in the light of the principles of maximum hardness and minimum polarizability: DFT and Ab initio SCF studies Journal of the American Chemical Society. 122: 348-351. DOI: 10.1021/Ja992337A |
0.626 |
|
| 1999 |
Fuentealba P, Cedillo A. The variations of the hardness and the Kohn–Sham Fukui function under an external perturbation The Journal of Chemical Physics. 110: 9807-9811. DOI: 10.1063/1.478033 |
0.656 |
|
| 1999 |
Chattaraj PK, Fuentealba P, Jaque P, Toro-Labbé A. Validity of the Minimum Polarizability Principle in Molecular Vibrations and Internal Rotations: An ab Initio SCF Study The Journal of Physical Chemistry A. 103: 9307-9312. DOI: 10.1021/Jp9918656 |
0.664 |
|
| 1999 |
Fuentealba P. The static dipole polarizability and the hardness of some new carbon hypermagnesium species Journal of Molecular Structure: Theochem. 493: 139-143. DOI: 10.1016/S0166-1280(99)00234-1 |
0.337 |
|
| 1999 |
Fuentealba P, Simón-Manso Y. Basis set superposition error in atomic cluster calculations Chemical Physics Letters. 314: 108-113. DOI: 10.1016/S0009-2614(99)01122-7 |
0.35 |
|
| 1999 |
Chattaraj PK, Chamorro E, Fuentealba P. Chemical bonding and reactivity: a local thermodynamic viewpoint Chemical Physics Letters. 314: 114-121. DOI: 10.1016/S0009-2614(99)01114-8 |
0.655 |
|
| 1999 |
Chattaraj PK, Chamorro E, Fuentealba P. Chemical bonding and reactivity: A local thermodynamic viewpoint Chemical Physics Letters. 314: 114-121. DOI: 10.1016/S0009-2614(99)01114-8 |
0.726 |
|
| 1999 |
Contreras RR, Fuentealba P, Galván M, Pérez P. A direct evaluation of regional Fukui functions in molecules Chemical Physics Letters. 304: 405-413. DOI: 10.1016/S0009-2614(99)00325-5 |
0.414 |
|
| 1999 |
Fuentealba P. On the ground-state structure of XBO (X=Li, Na and K) molecules Chemical Physics Letters. 301: 59-63. DOI: 10.1016/S0009-2614(99)00015-9 |
0.35 |
|
| 1998 |
Simón-Manso Y, Fuentealba P. On the Density Functional Relationship between Static Dipole Polarizability and Global Softness The Journal of Physical Chemistry A. 102: 2029-2032. DOI: 10.1021/Jp972733K |
0.397 |
|
| 1998 |
Fuentealba P. Reactivity indices and response functions in density functional theory Journal of Molecular Structure: Theochem. 433: 113-118. DOI: 10.1016/S0166-1280(98)00017-7 |
0.341 |
|
| 1998 |
Fuentealba P. A modified version of the electron localization function (ELF) International Journal of Quantum Chemistry. 69: 559-565. DOI: 10.1002/(Sici)1097-461X(1998)69:4<559::Aid-Qua13>3.0.Co;2-V |
0.404 |
|
| 1997 |
Fuentealba P, Simón-Manso Y. Static Dipole Polarizabilities through Density Functional Methods The Journal of Physical Chemistry A. 101: 4231-4235. DOI: 10.1021/Jp963903G |
0.4 |
|
| 1997 |
Fuentealba P. Modified local exchange and kinetic energy functionals for atomic systems Journal of Molecular Structure: Theochem. 390: 1-9. DOI: 10.1016/S0166-1280(96)04753-7 |
0.387 |
|
| 1995 |
Fuentealba P, Reyes O. Further evidence of the conjoint correction to the local kinetic and exchange energy density functionals Chemical Physics Letters. 232: 31-34. DOI: 10.1016/0009-2614(94)01321-L |
0.327 |
|
| 1994 |
Fuentealba P, Savin A. A test for the Wilson-Levy correlation energy functional Chemical Physics Letters. 217: 566-570. DOI: 10.1016/0009-2614(93)E1422-D |
0.377 |
|
| 1994 |
Fuentealba P. A correlation-energy functional from a correlation-factor model International Journal of Quantum Chemistry. 49: 549-557. DOI: 10.1002/Qua.560490417 |
0.347 |
|
| 1993 |
Fuentealba P. Exchange energy functional from a Pauli correlationfactor model Journal of Molecular Structure: Theochem. 287: 35-38. DOI: 10.1016/0166-1280(93)87200-W |
0.331 |
|
| 1993 |
Fuentealba P, Reyes O. Atomic softness and the electric dipole polarizability Journal of Molecular Structure: Theochem. 282: 65-70. DOI: 10.1016/0166-1280(93)85035-W |
0.339 |
|
| 1992 |
Fuentealba P. Exchange-correlation functional from a correlation-factor model. Physical Review. A. 45: 6891-6894. PMID 9907816 DOI: 10.1103/Physreva.45.6891 |
0.353 |
|
| 1991 |
Fuentealba P, Parr RG. Higher-order derivatives in density-functional theory, especially the hardness derivative ∂η/∂N The Journal of Chemical Physics. 94: 5559-5564. DOI: 10.1063/1.460491 |
0.589 |
|
| 1990 |
Fuentealba P, Savin A, Stoll H, Preuss H. Electron affinities of alkaline-earth-metal atoms. Physical Review. A. 41: 1238-1242. PMID 9903216 DOI: 10.1103/Physreva.41.1238 |
0.692 |
|
| 1989 |
Fuentealba P, Savin A, Stoll H, Preuss H. Electron affinities of alkaline-earth atoms by means of different density functionals. Physical Review. A. 40: 2163-2165. PMID 9902377 DOI: 10.1103/Physreva.40.2163 |
0.707 |
|
| 1988 |
Fuentealba P, Stoll H, Savin A. Atomic correlation energy differences by means of a polarization potential. Physical Review. A. 38: 483-486. PMID 9900187 DOI: 10.1103/Physreva.38.483 |
0.542 |
|
| 1987 |
Fuentealba P, Reyes O. Pseudopotential calculations on the ground state of the alkaline-earth monohydride ions Molecular Physics. 62: 1291-1296. DOI: 10.1080/00268978700102971 |
0.37 |
|
| 1987 |
Fuentealba P, Reyes O, Stoll H, Preuss H. Ground state properties of alkali and alkaline–earth hydrides The Journal of Chemical Physics. 87: 5338-5345. DOI: 10.1063/1.453653 |
0.592 |
|
| 1986 |
Igel‐Mann G, Wedig U, Fuentealba P, Stoll H. Ground‐state properties of alkali dimers XY (X, Y=Li to Cs) Journal of Chemical Physics. 84: 5007-5012. DOI: 10.1063/1.450649 |
0.317 |
|
| 1985 |
Fuentealba P, Von Szentpaly L, Preuss H, Stoll H. Pseudopotential calculations for alkaline-earth atoms Journal of Physics B: Atomic and Molecular Physics. 18: 1287-1296. DOI: 10.1088/0022-3700/18/7/010 |
0.58 |
|
| 1984 |
Stoll H, Fuentealba P, Schwerdtfeger P, Flad J, Szentpály Lv, Preuss H. Cu and Ag as one‐valence‐electron atoms: CI results and quadrupole corrections for Cu2, Ag2, CuH, and AgH The Journal of Chemical Physics. 81: 2732-2736. DOI: 10.1063/1.447992 |
0.616 |
|
| 1984 |
Igel G, Wedig U, Dolg M, Fuentealba P, Preuss H, Stoll H, Frey R. Cu and Ag as one‐valence‐electron atoms: Pseudopotential CI results for CuO and AgO Journal of Chemical Physics. 81: 2737-2740. DOI: 10.1063/1.447945 |
0.565 |
|
| 1984 |
Stoll H, Szentpály LV, Fuentealba P, Flad J, Dolg M, Fraschio F, Schwerdtfeger P, Igel G, Preuss H. Pseudopotential calculations including core-valence correlation: Alkali and noble-metal compounds International Journal of Quantum Chemistry. 26: 725-727. DOI: 10.1002/Qua.560260512 |
0.61 |
|
| 1983 |
Fuentealba P, Stoll H, Von Szentpaly L, Schwerdtfeger P, Preuss H. On the reliability of semi-empirical pseudopotentials: Simulation of hartree-fock and dirac-fock results Journal of Physics B: Atomic and Molecular Physics. 16: L323-L328. DOI: 10.1088/0022-3700/16/11/001 |
0.66 |
|
| 1983 |
Stoll H, Fuentealba P, Dolg M, Flad J, Szentpály Lv, Preuss H. Cu and Ag as one‐valence‐electron atoms: Pseudopotential results for Cu2, Ag2, CuH, AgH, and the corresponding cations The Journal of Chemical Physics. 79: 5532-5542. DOI: 10.1063/1.445671 |
0.556 |
|
| 1983 |
Fuentealba P, Szentpály L, Stoll H, Fraschio F, Preuss H. Pseudopotential calculations including core-valence correlation: Alkali compounds Journal of Molecular Structure. 93: 213-219. DOI: 10.1016/0022-2860(83)90400-3 |
0.337 |
|
| 1983 |
von Szentpály L, Fuentealba P, Preuss H, Stoll H. Pseudopotential calculations on Rb+ 2, Cs+ 2, RbH+, CsH+ and the mixed alkali dimer ions Chemical Physics Letters. 95: 617. DOI: 10.1016/0009-2614(82)83728-7 |
0.536 |
|
| 1982 |
Fuentealba P, Preuss H, Stoll H, Von Szentpály L. A proper account of core-polarization with pseudopotentials: single valence-electron alkali compounds Chemical Physics Letters. 89: 418-422. DOI: 10.1016/0009-2614(82)80012-2 |
0.516 |
|
| 1979 |
Espinoza L, Toro A, Fuentealba P. Quadrupole moments, dipole quadrupoleA and quadrupoleC polarizabilities by means of perturbation theory International Journal of Quantum Chemistry. 16: 939-954. DOI: 10.1002/Qua.560160502 |
0.346 |
|
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