Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series

An explicit approach to conceptual density functional theory descriptors of arbitrary order

(2016) Farnaz Heidar-Zadeh et al.   CHEMICAL PHYSICS LETTERS

Interpolation of property-values between electron numbers is inconsistent with ensemble averaging

(2016) Ramón Alain Miranda-Quintana et al.   JOURNAL OF CHEMICAL PHYSICS

Fractional electron number, temperature, and perturbations in chemical reactions

(2016) Ramón Alain Miranda-Quintana et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the non-integer number of particles in molecular system domains: treatment and description

(2015) Roberto C. Bochicchio   THEORETICAL CHEMISTRY ACCOUNTS

Energy dependence with the number of particles: Density and reduced density matrices functionals

(2014) Ramón A. Miranda-Quintana et al.   CHEMICAL PHYSICS LETTERS

Energy convexity as a consequence of decoherence and pair-extensive interactions in many-electron systems

(2014) A. Gonis et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Self-entanglement and the dissociation of homonuclear diatomic molecules

(2014) A. Gonis et al.   MOLECULAR PHYSICS

Communication: Reduced density matrices in molecular systems: Grand-canonical electron states

(2013) Roberto C. Bochicchio et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: A case where the hard/soft acid/base principle holds regardless of acid/base strength

(2013) Paul W. Ayers et al.   JOURNAL OF CHEMICAL PHYSICS

Evaluation of Absolute Hardness: A New Approach

(2013) Siamak Noorizadeh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

How reliable is the hard–soft acid–base principle? An assessment from numerical simulations of electron transfer energies

(2013) Carlos Cárdenas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory

(2012) Paul Geerlings et al.   ACCOUNTS OF CHEMICAL RESEARCH

Note: Energy convexity and density matrices in molecular systems

(2012) Roberto C. Bochicchio et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2012) Patricio Fuentealba et al.   JOURNAL OF MOLECULAR MODELING

Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method

(2012) Andrés Cedillo et al.   THEORETICAL CHEMISTRY ACCOUNTS

The Fukui potential is a measure of the chemical hardness

(2011) Carlos Cárdenas   CHEMICAL PHYSICS LETTERS

Reactivity indicators for degenerate states in the density-functional theoretic chemical reactivity theory

(2011) Carlos Cárdenas et al.   JOURNAL OF CHEMICAL PHYSICS

The Fukui Potential and the Capacity of Charge and the Global Hardness of Atoms

(2011) Carlos Cárdenas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Antisymmetric wave functions for mixed fermion states and energy convexity

(2011) A. Gonis et al.   PHYSICAL REVIEW B

Should negative electron affinities be used for evaluating the chemical hardness?

(2010) Carlos Cárdenas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hard and Soft Acids and Bases: Small Molecules

(2009) James L. Reed   INORGANIC CHEMISTRY

Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential

(2009) Carlos Cárdenas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity

(2008) Andrew M. Teale et al.   JOURNAL OF CHEMICAL PHYSICS

A New Scale of Electronegativity Based on Electrophilicity Index

(2008) Siamak Noorizadeh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Conceptual DFT: the chemical relevance of higher response functions

(2008) P. Geerlings et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Discontinuity of the exchange-correlation potential: Support for assumptions used to find it

(2008) Espen Sagvolden et al.   PHYSICAL REVIEW A