P. Fuentealba

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Density-functional theory with additional basic variables: Extended Legendre transform

P. Ayers, P. Fuentealba, 2009 .

A proper account of core-polarization with pseudopotentials: single valence-electron alkali compounds

Hermann Stoll, Patricio Fuentealba, P. Fuentealba, 1982 .

An Aromaticity Scale Based on the Topological Analysis of the Electron Localization Function Including σ and π Contributions.

P. Fuentealba, J. Andrés, A. Aizman, 2005, Journal of chemical theory and computation.

Density functional theory characterization of the formation of copper clusters on Fs and Fs+ centers on a MgO surface

P. Fuentealba, T. Truong, F. Mondragón, 2007 .

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

F. Illas, P. Fuentealba, F. Mondragón, 2008 .

Higher order derivatives for nuclear indexes in the framework of density functional theory

P. Fuentealba, R. Contreras, E. Chamorro, 2001 .

An Introduction to the Electron Localization Function

A. Savin, P. Fuentealba, D. Guerra, 2009 .

Chapter 5 Understanding and using the electron localization function

P. Fuentealba, E. Chamorro, J. C. Santos, 2007 .

On the variations of electronic chemical potential and chemical hardness induced by solvent effects

P. Fuentealba, R. Contreras, L. Meneses, 2006 .

A direct evaluation of regional Fukui functions in molecules

P. Fuentealba, R. Contreras, P. Pérez, 1999 .

Pseudopotential and electron propagator methods for the calculation of the photoelectron spectra of anionic silicon clusters: predictions on Si10-.

J. V. Ortiz, P. Fuentealba, W. Tiznado, 2005, The Journal of chemical physics.

Pseudopotential calculations on Rb+2, Cs+2, RbH+, CsH+ and the mixed alkali dimer ions

P. Fuentealba, H. Stoll, H. Preuss, 1982 .

Ground‐state properties of alkali dimers XY (X, Y=Li to Cs)

P. Fuentealba, H. Stoll, G. Igel-Mann, 1986 .

Theoretical ro-vibrational spectrum of CF(+).

P. Fuentealba, M. Senent, N. Inostroza, 2008, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Experimental and theoretical study on the substitution reactions of aryl 2,4-dinitrophenyl carbonates with quinuclidines

P. Fuentealba, R. Contreras, L. Domingo, 2006 .

A theoretical study of alkali metal atomic clusters: From Lin to Csn (n = 2–8)

P. Fuentealba, E. Flórez, 2009 .

Cu and Ag as one‐valence‐electron atoms: Pseudopotential CI results for CuO and AgO

P. Fuentealba, H. Stoll, H. Preuss, 1984 .

Relativistic effects on the hexafluorides of group 10 metals

P. Fuentealba, A. Restrepo, Jorge David, 2008 .

Aromaticity and electronic structure of silabenzenes. Possible existence of a new cluster Si6Li6

P. Fuentealba, J. C. Santos, 2007 .

Higher‐order derivatives in density‐functional theory, especially the hardness derivative ∂η/∂N

R. Parr, P. Fuentealba, 1991 .

Chemical reactivity of oxygen vacancies on the MgO surface : Reactions with CO2, NO2 and metals

P. Fuentealba, F. Mondragón, E. Flórez, 2008 .

Transition-metal atom adsorption on anFsdefect site of MgO (100) and the interaction with a hydrogen atom

P. Fuentealba, T. Truong, F. Mondragón, 2006 .

Calculated geometry and paramagnetic hyperfine structure of the Cu7 cluster

P. Fuentealba, R. Arratia-Pérez, L. Alvarez‐Thon, 2004 .

Local reactivity index defined through the density of states describes the basicity of alkaline-exchanged zeolites

P. Fuentealba, R. Contreras, E. Chamorro, 2002 .

A correlation‐energy functional from a correlation‐factor model

P. Fuentealba, 1994 .

A test for the Wilson-Levy correlation energy functional

A. Savin, P. Fuentealba, 1994 .

The static dipole polarizability of aluminium atom: discrepancy between theory and experiment

P. Fuentealba, 2004 .

Performance of modified Lennard–Jones potential to seed ab initio calculations of small cadmium clusters

P. Fuentealba, Macarena Muñoz, C. Cárdenas, 2013 .

On the condensed Fukui function

P. Fuentealba, R. Contreras, P. Pérez, 2000 .

Effect of unsaturation on the absorption of ethane and ethylene in imidazolium-based ionic liquids.

P. Fuentealba, C. Santini, A. Pádua, 2013, The journal of physical chemistry. B.

Sigma-pi separation of the electron localization function and aromaticity.

P. Fuentealba, W. Tiznado, R. Contreras, 2004, The Journal of chemical physics.

Ferromagnetic bond of Li10 cluster: An alternative approach in terms of effective ferromagnetic sites.

P. Fuentealba, C. Cárdenas, J. Rössler, 2016, The Journal of chemical physics.

The change in the nature of bonding in the Li 2 dimer under confinement

P. Fuentealba, C. Cárdenas, Mariano Rodriguez-Bautista, 2021 .

Modified local exchange and kinetic energy functionals for atomic systems

P. Fuentealba, 1997 .

Formation of complex organic molecules in ice mantles: An ab initio molecular dynamics study

J. Cernicharo, H. Zinnecker, P. Fuentealba, 2019, Astronomy & Astrophysics.

Theoretical characterization of linear [n]-ladderanes and some isomers

P. Fuentealba, J. C. Santos, 2003 .

Calculation of the atomic kinetic energy from a density functional virial relationship

P. Fuentealba, 1997 .

Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground States.

P. Ayers, P. Fuentealba, C. Cárdenas, 2013, Journal of chemical theory and computation.

Electronic structure of first and second row atoms under harmonic confinement

P. Fuentealba, C. Cárdenas, Andrés Robles‐Navarro, 2019, International Journal of Quantum Chemistry.

Electronic properties of small bimetallic LinCum (n, m ≤ 4) clusters. A comparison with Lin and Cun clusters

P. Fuentealba, L. Padilla-Campos, 2005 .

BASIS SET SUPERPOSITION ERROR IN ATOMIC CLUSTER CALCULATIONS

P. Fuentealba, Y. Simón-Manso, 1999 .

Comment on "Going beyond the frozen core approximation: development of coordinate-dependent pseudopotentials and application to Na2(+)" [J. Chem. Phys. 138, 054110 (2013)].

P. Fuentealba, H. Stoll, L. von Szentpály, 2013, The Journal of chemical physics.

Pseudopotential calculations including core‐valence correlation: Alkali and noble‐metal compounds

P. Fuentealba, P. Schwerdtfeger, H. Stoll, 1984 .

On the reliability of semi-empirical pseudopotentials: simulation of Hartree-Fock and Dirac-Fock results

P. Fuentealba, P. Schwerdtfeger, H. Stoll, 1983 .

Theoretical study of the interaction of molecular oxygen with copper clusters.

P. Fuentealba, W. Tiznado, F. Mondragón, 2005, The journal of physical chemistry. A.

Cu and Ag as one‐valence‐electron atoms: CI results and quadrupole corrections for Cu2, Ag2, CuH, and AgH

P. Fuentealba, P. Schwerdtfeger, H. Stoll, 1984 .

Theoretical characterization of SOME amides and esters DERIVATIVES of valproic acid

E. Castro, P. Fuentealba, A. Jubert, 2010, Journal of molecular modeling.

On the location of the electron lone pair of XeF6 and related molecules

P. Fuentealba, Y. Simón-Manso, 2003 .

Static dipole polarizabilities of small neutral carbon clusters C n (n<=8)

P. Fuentealba, 1998 .

Interaction of Nitroxide Radicals with an Au8 Nanostructure: Theoretical and Calorimetric Studies

P. Fuentealba, C. Cárdenas, M. C. Rezende, 2019, The Journal of Physical Chemistry C.

Theoretical study of the surface reactivity of alkaline earth oxides: local density of states evaluation of the local softness.

P. Fuentealba, P. Geerlings, C. Cárdenas, 2008, The Journal of chemical physics.

Homofugality: A new reactivity index describing the leaving group ability in homolytic substitution reactions

P. Fuentealba, R. Contreras, R. Castillo, 2006 .

Definition of a nucleophilicity scale.

P. Fuentealba, W. Tiznado, R. Contreras, 2006, The journal of physical chemistry. A.

The Electron Localization Function in Excited States: The case of the ultra-fast proton transfer of the salicylidene methylamine.

P. Fuentealba, C. Cárdenas, Boris Maulén, 2019, Journal of chemical theory and computation.

Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital‐weighted fukui function

William Tiznado, Carlos Cardenas, Osvaldo Yañez, 2017, J. Comput. Chem..

Regional electrophilic and nucleophilic Fukui functions efficiently highlight the Lewis acidic/basic regions in ionic liquids.

P. Fuentealba, C. Cárdenas, R. Contreras, 2014, The journal of physical chemistry. B.

Topological analysis of the electron localization function applied to the study of the [1,3] sigmatropic shift of fluorine in 3-fluorpropene

P. Fuentealba, R. Contreras, E. Chamorro, 2001 .

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

P. Fuentealba, R. Contreras, E. Chamorro, 2002 .

Boron avoids cycloalkane-like structures in the LinBnH2n series

Patricio Fuentealba, William Tiznado, Luis Alvarez-Thon, 2016 .

Cu and Ag as one‐valence‐electron atoms: Pseudopotential results for Cu2, Ag2, CuH, AgH, and the corresponding cations

P. Fuentealba, H. Stoll, H. Preuss, 1983 .

Density functional based reactivity parameters: Thermodynamic or kinetic concepts?

P. Fuentealba, D. Guerra, Jorge David, 2010 .

Empirical Energy−Density Relationships for the Analysis of Substituent Effects in Chemical Reactivity

P. Fuentealba, R. Contreras, P. Pérez, 2000 .

Chemical reactivity descriptors for ambiphilic reagents: dual descriptor, local hypersoftness, and electrostatic potential.

Carlos Cárdenas, Paul W Ayers, Paula Jaramillo, 2009, The journal of physical chemistry. A.

Topological Analysis of the Fukui Function.

Patricio Fuentealba, William Tiznado, Elizabeth Florez, 2010, Journal of chemical theory and computation.

Assembling Small Silicon Clusters Using Criteria of Maximum Matching of the Fukui Functions.

P. Fuentealba, M. B. Ferraro, C. Cárdenas, 2011, Journal of chemical theory and computation.

Calculation of alkali-ion-rare-gas potentials: the LiHe+ ion

P. Fuentealba, 1986 .

Pseudopotential calculations for alkaline-earth atoms

Hermann Stoll, P. Fuentealba, H. Stoll, 1985 .

On the reliability of semiempirical pseudopotentials: dipole polarisability of the alkali atoms

P. Fuentealba, 1982 .

Quadrupole moments, dipole quadrupole A and quadrupole C polarizabilities by means of perturbation theory

P. Fuentealba, L. Espinoza, A. Toro, 1979 .

Relationship between basicity and nucleophilicity

P. Fuentealba, P. Pérez, Paula Jaramillo, 2007 .

An information-theoretic resolution of the ambiguity in the local hardness.

P. Ayers, P. Fuentealba, C. Cárdenas, 2014, Physical chemistry chemical physics : PCCP.

Exploring the Borderland between Physics and Chemistry: Theoretical Methods in the Study of Atomic Clusters

P. Fuentealba, C. Gonzalez, Yamil Simon, 2010 .

Condensation of Frontier Molecular Orbital Fukui Functions

Alejandro Toro-Labbé, Patricio Fuentealba, Eduardo Chamorro, 2004 .

Application of the electron localization function to radical systems

Patricio Fuentealba, P. Fuentealba, Junia Melin, 2003 .

Variation of the Electrophilicity Index along the Reaction Path.

P. Fuentealba, E. Chamorro, P. Chattaraj, 2003, The journal of physical chemistry. A.

Reactivity indices and response functions in density functional theory 1 Dedicated to Professor Yves

P. Fuentealba, 1998 .

On the exponential model for energy with respect to number of electrons

P. Fuentealba, C. Cárdenas, 2013, Journal of Molecular Modeling.

Nuclear Fukui functions from nonintegral electron number calculations

P. Fuentealba, C. Cárdenas, E. Chamorro, 2007 .

Some relationships within the nonlocal (pair–site) chemical reactivity formalism of density functional theory

P. Fuentealba, R. Contreras, E. Chamorro, 2000 .

The variations of the hardness and the Kohn–Sham Fukui function under an external perturbation

P. Fuentealba, A. Cedillo, 1999 .

Nucleophilicity scale for n- and π-nucleophiles

P. Fuentealba, P. Pérez, Paula Jaramillo, 2006 .

Exploration of the (ethanol)4–water heteropentamers potential energy surface by simulated annealing and Ab initio molecular dynamics

P. Fuentealba, F. Mondragón, Juan F Espinal, 2011 .

Pseudopotential calculations including core-valence correlation: Alkali compounds

P. Fuentealba, H. Stoll, H. Preuss, 1983 .

Relationships between the electrophilicity index and experimental rate coefficients for the aminolysis of thiolcarbonates and dithiocarbonates.

P. Fuentealba, R. Contreras, E. Castro, 2005, The Journal of organic chemistry.

Theoretical study of the adsorption of H on Si n clusters, (n=3-10).

V. Bazterra, P. Fuentealba, J. Facelli, 2005, The Journal of chemical physics.

Octahedral complexes of the series of actinides hexafluorides AnF6

P. Fuentealba, Andrea Pérez-Villa, Jorge David, 2011 .

Pseudopotential calculations on the ground state of the alkaline-earth monohydride ions

P. Fuentealba, O. Reyes, 1987 .

Ground state properties of alkali and alkaline–earth hydrides

P. Fuentealba, H. Stoll, H. Preuss, 1987 .

Scrutiny of the HSAB principle in some representative acid-base reactions

P. Fuentealba, E. Chamorro, P. Chattaraj, 2001 .

Polarizabilities and hyperpolarizabilities of the alkali metal atoms

P. Fuentealba, O. Reyes, 1993 .

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

R. O. Jones, P. Gori-Giorgi, G. Vignale, 2022, Physical chemistry chemical physics : PCCP.

Electron probability distribution in AIM and ELF basins

Andreas Savin, Patricio Fuentealba, Eduardo Chamorro, 2003, J. Comput. Chem..

Relationship between singlet–triplet excitation energies and the Kohn–Sham orbitals obtained with potentials that exhibit a wrong asymptotic behavior

J. Nichols, Á. Vázquez-Mayagoitia, P. Fuentealba, 2006 .

Local electrophilicity

P. Fuentealba, C. Cárdenas, J. Gázquez, 2018, Journal of Molecular Modeling.

Atomic spin-density polarization index and atomic spin-density information entropy distance

P. Fuentealba, J. Melin, 2002 .

Modeling Pressure Effects on the Electronic Properties of Ca, Sr, and Ba by the Confined Atoms Model

P. Fuentealba, J. Garza, D. Guerra, 2009 .

The Pauli principle and the confinement of electron pairs in a double well: Aspects of electronic bonding under pressure.

P. Fuentealba, C. Cárdenas, J. Contreras‐García, 2019, The Journal of chemical physics.

Local hardness: An application to electrophilic additions

P. Fuentealba, R. Contreras, L. Meneses, 2007 .

Local reactivity index as descriptor of benzene adsorption in cluster models of exchanged zeolite-Y

P. Fuentealba, R. Contreras, E. Chamorro, 2004 .

Validity of the minimum polarizability principle in molecular vibrations and internal rotations: An ab initio SCF study

A. Toro‐Labbé, P. Fuentealba, P. Chattaraj, 1999 .

The static dipole polarizability and the hardness of some new carbon hypermagnesium species

P. Fuentealba, 1999 .

How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States.

P. Ayers, P. Fuentealba, C. Cárdenas, 2014, Journal of chemical theory and computation.

Big bang methodology applied to atomic clusters

Patricio Fuentealba, P. Fuentealba, Jesus Centeno, 2011 .

Reaction channels and spectroscopic constants of astrophysical relevant Silicon bearing molecules SiC3H+ and SiC3H

P. Fuentealba, C. Cárdenas, N. Pino, 2014 .

Electron Localization Function as a Measure of Electron Delocalization and Aromaticity

P. Fuentealba, J. C. Santos, 2011 .

On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters

Marta B. Ferraro, Patricio Fuentealba, Victor E. Bazterra, 2002 .

Predicting Deprotonation Sites Using Alchemical Derivatives.

P. Fuentealba, Macarena Muñoz, C. Cárdenas, 2020, The journal of physical chemistry. A.

On the Density Functional Relationship between Static Dipole Polarizability and Global Softness

P. Fuentealba, Y. Simón-Manso, 1998 .

Chemical Reactivity in the {N,NS,v(r)} Space

P. Fuentealba, R. Contreras, M. Galván, 2003 .

Ab Initio Molecular Dynamics Simulations of Ti2 on C20 Collisions and C20Ti2 Configurations

P. Fuentealba, C. Cárdenas, J. Valdivia, 2013 .

Modified genetic algorithms to model atomic cluster structures: CuSi clusters

Julio C. Facelli, Marta B. Ferraro, Patricio Fuentealba, 2004 .

Modified genetic algorithms to model cluster structures in medium-size silicon clusters

Julio C. Facelli, Marta B. Ferraro, Patricio Fuentealba, 2004 .

A new isomer of C20 and a way to a new C240.

P. Fuentealba, Macarena Muñoz, C. Cárdenas, 2012, Physical chemistry chemical physics : PCCP.

A proposal for a new local hardness as selectivity index

P. Fuentealba, W. Tiznado, R. Contreras, 2004 .

Links among the Fukui potential, the alchemical hardness and the local hardness of an atom in a molecule

Carlos Cárdenas, Patricio Fuentealba, Tatiana Gomez, 2021, J. Comput. Chem..

Mechanism of fluorophore quenching in a pre-fluorescent nitroxide probe: A theoretical illustration

P. Fuentealba, C. Cárdenas, C. Aliaga, 2014 .

The Fukui potential and the capacity of charge and the global hardness of atoms.

P. Ayers, P. Fuentealba, C. Cárdenas, 2011, The journal of physical chemistry. A.

ON THE GROUND-STATE STRUCTURE OF XBO (X = LI, NA AND K) MOLECULES

P. Fuentealba, 1999 .

Relationship between the electrophilicity and σp Hammett constant in Baeyer–Villiger reactions

P. Fuentealba, L. Meneses, F. Pilaquinga, 2008 .

Condensation of the highest occupied molecular orbital within the electron localization function domains

P. Fuentealba, C. Cárdenas, W. Tiznado, 2005 .

Hardness and softness kernels, and related indices in the spin polarized version of density functional theory

P. Fuentealba, R. Contreras, P. Pérez, 2006 .

Chemical bonding and reactivity: a local thermodynamic viewpoint

P. Fuentealba, E. Chamorro, P. Chattaraj, 1999 .

Bonding Analysis of Hydrogenated Lithium Clusters Using the Electron Localization Function

A. Savin, P. Fuentealba, 2001 .

A theoretical study on the reaction mechanism for the bergman cyclization from the perspective of the electron localization function and catastrophe theory.

Arie Aizman, Juan Andres, Patricio Fuentealba, 2005, The journal of physical chemistry. A.

The Bonding Nature of Some Simple Sigmatropic Transition States from the Topological Analysis of the Electron Localization Function

P. Fuentealba, R. Contreras, E. Chamorro, 2002 .

Theoretical Study of Intramolecular Proton Transfer Reactions in Some Thiooxalic Acid Derivatives

P. Fuentealba, E. Chamorro, †. A. A. Toro-Labbé, 2002 .

A MODIFIED VERSION OF THE ELECTRON LOCALIZATION FUNCTION (ELF)

P. Fuentealba, 1998 .

Electronegativity under Confinement

P. Fuentealba, C. Cárdenas, Andrés Robles‐Navarro, 2021, Molecules.

Nuclear reactivity indices in the context of spin polarized density functional theory

P. Fuentealba, C. Cárdenas, A. Lamsabhi, 2006 .

Comparison among four different ways to condense the Fukui function.

P. Fuentealba, W. Tiznado, R. Contreras, 2005, The journal of physical chemistry. A.

Relationship between the electrophilicity of substituting agents and substrate selectivity in friedel-crafts reactions

P. Fuentealba, R. Contreras, L. Meneses, 2005 .

Atomic softness and the electric dipole polarizability

P. Fuentealba, O. Reyes, 1993 .

A local model for the hardness kernel and related reactivity parameters in density functional theory

P. Fuentealba, 1995 .

Understanding and using the electron localization function

P. Fuentealba, E. Chamorro, J. C. Santos, 2006 .

Further exploration of the Fukui function, hardness, and other reactivity indices and its relationships within the Kohn-Sham scheme

P. Fuentealba, C. Cárdenas, E. Chamorro, 2007 .

Theoretical Study of the Structure and Electronic Properties of Si3On(-) and Si6On(-) (n = 1-6) Clusters. Fragmentation and Formation Patterns.

P. Fuentealba, M. B. Ferraro, W. Tiznado, 2009, Journal of chemical theory and computation.

Stochastic search of the quantum conformational space of small lithium and bimetallic lithium-sodium clusters.

P. Fuentealba, E. Flórez, C. Hadad, 2008, The journal of physical chemistry. A.

Insights into the hydrogen dissociation mechanism on lithium edge-decorated carbon rings and graphene nanoribbon

P. Fuentealba, W. Tiznado, W. Orellana, 2016 .

Woodward−Hoffmann Rule in the Light of the Principles of Maximum Hardness and Minimum Polarizability: DFT and Ab Initio SCF Studies

P. Fuentealba, R. Contreras, P. Chattaraj, 2000 .

The maximum hardness and minimum polarizability principles as the basis for the study of reaction profiles

P. Fuentealba, R. Contreras, B. Gómez, 2003 .

Density Functional Study of Li n H m Clusters. Electric Dipole Polarizabilities

P. Fuentealba, O. Reyes, 1999 .

Isobutane as a probe of the structure of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids

P. Fuentealba, A. Pádua, M. Gomes, 2015 .

Further evidence of the conjoint correction to the local kinetic and exchange energy density functionals

Patricio Fuentealba, P. Fuentealba, O. Reyes, 1995 .

Formation of H2 on polycyclic aromatic hydrocarbons under conditions of the ISM: an ab initio molecular dynamics study

P. Fuentealba, Carlos C'ardenas, F. Munoz, 2023, Monthly Notices of the Royal Astronomical Society.

Theoretical study of the adsorption of oxygen on a Cu(100) surface and the coadsorption with alkali atoms

P. Fuentealba, L. Padilla-Campos, 2003 .