Related references
Note: Only part of the references are listed.Why is the dual descriptor a more accurate local reactivity descriptor than Fukui functions?
Jorge Ignacio Martinez-Araya
JOURNAL OF MATHEMATICAL CHEMISTRY (2015)
How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States
Patrick Bultinck et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Is hyper-hardness more chemically relevant than expected?
Christophe Morell et al.
JOURNAL OF MOLECULAR MODELING (2013)
Explaining Some Anomalies in Catalytic Activity Values in Some Zirconocene Methyl Cations: Local Hyper-Softness
Jorge Ignacio Martinez-Araya
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
The Woodward-Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory
Paul Geerlings et al.
ACCOUNTS OF CHEMICAL RESEARCH (2012)
Condensed descriptors for reactivity: A methodological study
Francois Zielinski et al.
CHEMICAL PHYSICS LETTERS (2012)
Revisiting caffeate's capabilities as a complexation agent to silver cation in mining processes by means of the dual descriptor-a conceptual DFT approach
Jorge Ignacio Martinez-Araya
JOURNAL OF MOLECULAR MODELING (2012)
Charge Separation Propensity of the Coenzyme B12-Tyrosine Complex in Adenosylcobalamin-Dependent Methylmalonyl-CoA Mutase Enzyme
Neeraj Kumar et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
Reactivity indicators for degenerate states in the density-functional theoretic chemical reactivity theory
Carlos Cardenas et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Origin of anomeric effect: A density functional steric analysis
Ying Huang et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Density Functional Reactivity Theory Characterizes Charge Separation Propensity in Proton-Coupled Electron Transfer Reactions
Shubin Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Fisher Information and Steric Effect: Study of the Internal Rotation Barrier of Ethane
Rodolfo O. Esquivel et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Novel Late Transition Metal Catalysts Based on Iron: Synthesis, Structures and Ethylene Polymerization
Gholam Hossein Zohuri et al.
CATALYSIS LETTERS (2010)
Quantifying steric effect with experimental electron density
Vladimir G. Tsirelson et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Symmetry Conservation in Fukui Functions
Roberto Flores-Moreno
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
The dual descriptor to measure local reactivity on Buckminster fullerenes: an analysis within the framework of conceptual DFT
Jorge Ignacio Martinez et al.
JOURNAL OF MOLECULAR MODELING (2010)
Density Functional Steric Analysis of Linear and Branched Alkanes
Daniel H. Ess et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Local reactivity descriptors from degenerate frontier molecular orbitals
Jorge Martinez
CHEMICAL PHYSICS LETTERS (2009)
Relationships between the third-order reactivity indicators in chemical density-functional theory
Carlos Cardenas et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Hydrolytic Deamination of 5-Methylcytosine in Protic Medium-A Theoretical Study
Vanessa Labet et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential
Carlos Cardenas et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Steric Effect: Partitioning in Atomic and Functional Group Contributions
Miquel Torrent-Sucarrat et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Universal mathematical identities in density functional theory:: Results from three different spin-resolved representations
P. Perez et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Dual descriptors within the framework of spin-polarized density functional theory
E. Chamorro et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Beyond electronegativity and local hardness: Higher-order equalization criteria for determination of a ground-state electron density
Paul W. Ayers et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
A conceptual DFT study of hydrazino peptides:: Assessment of the nucleophilicity of the nitrogen atoms by means of the dual descriptor Δf(r)
Christophe Morell et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2008)
Toward understanding the nature of internal rotation barriers with a new energy partition scheme:: Ethane and n-butane
Shubin Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
On the nature of the active site in bis(imino)pyridyl iron, a catalyst for olefin polymerization
Jorge Martinez et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2008)
Rationalization of Diels-Alder reactions through the use of the dual reactivity descriptor Delta f(r)
Christophe Morell et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Conceptual DFT: the chemical relevance of higher response functions
P. Geerlings et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Formation of cross-linked adducts between guanine and thymine mediated by hydroxyl radical and one-electron oxidation: a theoretical study
Vanessa Labet et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2008)
Evidence for the iron(III) oxidation state in bis(imino)pyridine catalysts. A density functional theory study
Roman Raucoules et al.
ORGANOMETALLICS (2008)
Steric effect: A quantitative description from density functional theory
Shubin Liu
JOURNAL OF CHEMICAL PHYSICS (2007)
Understanding the Woodward-Hoffmann rules by using changes in electron density
Paul W. Ayers et al.
CHEMISTRY-A EUROPEAN JOURNAL (2007)
Woodward-Hoffmann rules in density functional theory: Initial hardness response
Frank De Proft et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Theoretical support for using the Δf(r) descriptor
Christophe Morell et al.
CHEMICAL PHYSICS LETTERS (2006)
Condensed-to-atoms electronic Fukui functions within the framework of spin-polarized density-functional theory -: art. no. 114107
E Chamorro et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Fermi-Amaldi model for exchange-correlation: atomic excitation energies from orbital energy differences
PW Ayers et al.
MOLECULAR PHYSICS (2005)
New dual descriptor for chemical reactivity
C Morell et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Conceptual density functional theory
P Geerlings et al.
CHEMICAL REVIEWS (2003)
Chemical reactivity and selectivity using Fukui functions: basis set and population scheme dependence in the framework of B3LYP theory
P Thanikaivelan et al.
THEORETICAL CHEMISTRY ACCOUNTS (2002)
Toward the identification of dormant and active species in MAO (methylaluminoxane)-activated, dimethylzirconocene-catalyzed olefin polymerization
E Zurek et al.
ORGANOMETALLICS (2002)
A combined quantum mechanical and statistical mechanical study of the equilibrium of trimethylaluminum (TMA) and oligomers of (AlOCH3)n found in methylaluminoxane (MAO) solution
E Zurek et al.
INORGANIC CHEMISTRY (2001)
Theoretical study of selectivity mechanisms in propylene polymerization with metallocene catalysts
L Petitjean et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2001)
Modeling the dynamic equilibrium between oligomers of (AlOCH3)n in methylaluminoxane (MAO).: A theoretical study based on a combined quantum mechanical and statistical mechanical approach
E Zurek et al.
INORGANIC CHEMISTRY (2001)
On the condensed Fukui function
P Fuentealba et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Cocatalysts for metal-catalyzed olefin polymerization: Activators, activation processes, and structure-activity relationships
EYX Chen et al.
CHEMICAL REVIEWS (2000)