Patricio Fuentealba, Ph.D. - Publications

Affiliations: 
Departamento de Fisica Universidad de Chile, Santiago, Región Metropolitana, Chile 

142 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
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  0.84
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  0.84
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  0.64
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  0.84
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  0.84
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  1
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  0.84
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  1
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  1
2015 Fuentealba P, Cárdenas C. Density functional theory of chemical reactivity Chemical Modelling. 11: 151-174. DOI: 10.1039/9781782620112-00151  1
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  1
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  0.96
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  1
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  1
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  1
2014 Inostroza Pino N, Cardenas C, Fuentealba P. Reaction channels and spectroscopic constants of astrophysical relevant silicon bearing molecules SiC3H,+ and SiC3H Monthly Notices of the Royal Astronomical Society. 443: 3127-3133. DOI: 10.1093/mnras/stu1324  1
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  1
2014 Aliaga C, Fuentealba P, Rezende MC, Cárdenas C. Mechanism of fluorophore quenching in a pre-fluorescent nitroxide probe: A theoretical illustration Chemical Physics Letters. 593: 89-92. DOI: 10.1016/J.Cplett.2013.12.059  1
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  0.96
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  1
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  1
2013 Stoll H, Fuentealba P, Von Szentpály L. Comment on "going beyond the frozen core approximation: Development of coordinate-dependent pseudopotentials and application to Na2 +" [J. Chem. Phys. 138, 054110 (2013)] Journal of Chemical Physics. 139. DOI: 10.1063/1.4823832  1
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  1
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  1
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  1
2013 Valencia P, Manzur J, Garcia AM, Paredes-Garcia V, Cardoso-Gil R, Schnelle W, Kniep R, Fuentealba P, Venegas-Yazigi D, Spodine E. Magnetic behavior of lamellar mnps3 and cdps3 composites with a paramagnetic manganese(iii) macrocyclic guest Journal of the Chilean Chemical Society. 58: 1952-1956.  1
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  0.84
2012 Cárdenas C, Muñoz F, Muñoz M, Bernardin A, Fuentealba P. A new isomer of C 20 and a way to a new C 240 Physical Chemistry Chemical Physics. 14: 14810-14814. DOI: 10.1039/c2cp41691c  1
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  1
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  1
2011 Fuentealba P, Santos JC. Electron localization function as a measure of electron delocalization and aromaticity Current Organic Chemistry. 15: 3619-3626. DOI: 10.2174/138527211797636200  1
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  1
2011 Mera-Adasme R, Mendizábal F, Olea-Azar C, Miranda-Rojas S, Fuentealba P. A computationally efficient and reliable bond order measure Journal of Physical Chemistry A. 115: 4397-4405. DOI: 10.1021/jp107498h  1
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  1
2011 Spodine E, Valencia-Gálvez P, Fuentealba P, Manzur J, Ruiz D, Venegas-Yazigi D, Paredes-García V, Cardoso-Gil R, Schnelle W, Kniep R. Magnetic behavior of MnPS3 phases intercalated by [Zn 2L]2 (LH2: Macrocyclic ligand obtained by condensation of 2-hydroxy-5-methyl-1,3-benzenedicarbaldehyde and 1,2-diaminobenzene) Journal of Solid State Chemistry. 184: 1129-1134. DOI: 10.1016/j.jssc.2011.03.009  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  0.96
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  0.76
2009 Jaramillo P, Pérez P, Fuentealba P, Canuto S, Coutinho K. Solvent effects on global reactivity properties for neutral and charged systems using the sequential Monte Carlo quantum mechanics model. The Journal of Physical Chemistry. B. 113: 4314-22. PMID 19320524 DOI: 10.1021/Jp808210Y  0.76
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  1
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  1
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  1
2009 Jaramillo P, Pérez P, Fuentealba P. On the nucleophilicity of boryllithium compounds. A theoretical study Journal of Physical Chemistry A. 113: 6812-6817. DOI: 10.1021/jp900945k  1
2009 Jaramillo P, Pérez P, Fuentealba P, Canuto S, Coutinho K. Solvent effects on global reactivity properties for neutral and charged systems using the sequential monte carlo quantum mechanics model Journal of Physical Chemistry B. 113: 4314-4322. DOI: 10.1021/jp808210y  1
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  1
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  1
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  1
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  0.88
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2007 Jaramillo P, Pérez P, Fuentealba P. Relationship between basicity and nucleophilicity Journal of Physical Organic Chemistry. 20: 1050-1057. DOI: 10.1002/Poc.1251  1
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  0.88
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  1
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  1
2006 Oña O, Bazterra VE, Caputo MC, Facelli JC, Fuentealba P, Ferraro MB. Modified genetic algorithms to model cluster structures in medium-sized silicon clusters: Si18 - Si60 Physical Review a - Atomic, Molecular, and Optical Physics. 73. DOI: 10.1103/Physreva.73.053203  1
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  1
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  1
2006 Orellana W, Fuentealba P. Structural, electronic and magnetic properties of vacancies in single-walled carbon nanotubes Surface Science. 600: 4305-4309. DOI: 10.1016/J.Susc.2006.01.158  1
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  1
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  1
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  1
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  1
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  1
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  1
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  0.8
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  0.8
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+  1
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  1
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  1
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  0.52
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  1
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  1
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+  1
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 Journal of Physical Chemistry A. 109: 3687-3693. DOI: 10.1021/jp0441947  1
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: 83-86. DOI: 10.1021/ct0499276  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2000 Fuentealba P, Pérez P, Contreras R. On the condensed Fukui function Journal of Chemical Physics. 113: 2544-2551. DOI: 10.1063/1.1305879  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  0.6
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  0.6
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  0.6
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  1
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  1
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  1
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  1
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  1
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