Systematic treatment of spin-reactivity indicators in conceptual density functional theory

Asymptotic behaviour of the electron density and the Kohn–Sham potential in case of a Kohn–Sham HOMO nodal plane

(2016) Paola Gori-Giorgi et al.   MOLECULAR PHYSICS

Fractional electron number, temperature, and perturbations in chemical reactions

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

Electronic chemical response indexes at finite temperature in the canonical ensemble

(2015) Marco Franco-Pérez et al.   JOURNAL OF CHEMICAL PHYSICS

Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures

(2015) Marco Franco-Pérez et al.   JOURNAL OF CHEMICAL PHYSICS

Local and linear chemical reactivity response functions at finite temperature in density functional theory

(2015) Marco Franco-Pérez et al.   JOURNAL OF CHEMICAL PHYSICS

Revisiting the chemical reactivity indices as the state function derivatives. The role of classical chemical hardness

(2015) Ali Malek et al.   JOURNAL OF CHEMICAL PHYSICS

Hohenberg-Kohn theorems in electrostatic and uniform magnetostatic fields

(2015) Xiao-Yin Pan et al.   JOURNAL OF CHEMICAL PHYSICS

Singlet–Triplet Energy Gaps for Diradicals from Particle–Particle Random Phase Approximation

(2015) Yang Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hohenberg-Kohn theorems in the presence of magnetic field

(2014) Andre Laestadius et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The spin polarized linear response from density functional theory: Theory and application to atoms

(2014) Stijn Fias et al.   JOURNAL OF CHEMICAL PHYSICS

Tight constraints on the exchange-correlation potentials of degenerate states

(2014) Paul W. Ayers et al.   JOURNAL OF CHEMICAL PHYSICS

Kinetic and electron-electron energies for convex sums of ground state densities with degeneracies and fractional electron number

(2014) Mel Levy et al.   JOURNAL OF CHEMICAL PHYSICS

Dramatic changes in electronic structure revealed by fractionally charged nuclei

(2014) Aron J. Cohen et al.   JOURNAL OF CHEMICAL PHYSICS

Physical Meaning of Virtual Kohn–Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations

(2014) R. van Meer et al.   Journal of Chemical Theory and Computation

Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study

(2014) Francisco M. Fernández et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

The derivative discontinuity of the exchange–correlation functional

(2014) Paula Mori-Sánchez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

FermionN-representability for prescribed density and paramagnetic current density

(2014) Erik I. Tellgren et al.   PHYSICAL REVIEW A

Comment on “Density and physical current density functional theory”

(2013) Xiao-Yin Pan et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Extension of many-body theory and approximate density functionals to fractional charges and fractional spins

(2013) Weitao Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Evaluation of Absolute Hardness: A New Approach

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

Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory

(2013) Diego R. Alcoba et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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 Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies

(2013) E. J. Baerends et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random-phase approximation

(2013) Helen van Aggelen et al.   PHYSICAL REVIEW A

Condensed descriptors for reactivity: A methodological study

(2012) François Zielinski et al.   CHEMICAL PHYSICS LETTERS

Reply to the comment by Vignale et al

(2012) Xiao-Yin Pan et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Comment on “density and physical current density functional theory” by Xiao-Yin Pan and Viraht Sahni

(2012) Giovanni Vignale et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Note: Energy convexity and density matrices in molecular systems

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

Symmetric Nonlocal Weighted Density Approximations from the Exchange-Correlation Hole of the Uniform Electron Gas

(2012) Rogelio Cuevas-Saavedra et al.   Journal of Chemical Theory and Computation

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

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

Failure of the random-phase-approximation correlation energy

(2012) Paula Mori-Sánchez et al.   PHYSICAL REVIEW A

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

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

Communication: A density functional with accurate fractional-charge and fractional-spin behaviour for s-electrons

(2011) Erin R. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

Generalization of the Hohenberg–Kohn theorem to the presence of a magnetostatic field

(2011) Xiao-Yin Pan et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Density and physical current density functional theory

(2010) Xiao-Yin Pan et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Particle number and probability density functional theory and A-representability

(2010) Xiao-Yin Pan et al.   JOURNAL OF CHEMICAL PHYSICS

Energy surface, chemical potentials, Kohn–Sham energies in spin-polarized density functional theory

(2010) T. Gál et al.   JOURNAL OF CHEMICAL PHYSICS

Many-electron self-interaction and spin polarization errors in local hybrid density functionals

(2010) Robin Haunschild et al.   JOURNAL OF CHEMICAL PHYSICS

Derivative of the Lieb definition for the energy functional of density-functional theory with respect to the particle number and the spin number

(2010) T. Gál et al.   PHYSICAL REVIEW A

Spin gaps and spin-flip energies in density-functional theory

(2010) K. Capelle et al.   PHYSICAL REVIEW B

A New View on the Spectrochemical and Nephelauxetic Series on the Basis of Spin-Polarized Conceptual DFT

(2009) Jan Moens et al.   CHEMPHYSCHEM

Nonuniqueness of magnetic fields and energy derivatives in spin-polarized density functional theory

(2009) T. Gál et al.   JOURNAL OF CHEMICAL PHYSICS

Second-Order Perturbation Theory with Fractional Charges and Fractional Spins

(2009) Aron J. Cohen et al.   Journal of Chemical Theory and Computation

Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems

(2009) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Is size-consistency possible with density functional approximations?

(2008) Andreas Savin   CHEMICAL PHYSICS

Universal mathematical identities in density functional theory: Results from three different spin-resolved representations

(2008) P. Pérez et al.   JOURNAL OF CHEMICAL PHYSICS

Dual descriptors within the framework of spin-polarized density functional theory

(2008) E. Chamorro et al.   JOURNAL OF CHEMICAL PHYSICS

Fractional spins and static correlation error in density functional theory

(2008) Aron J. Cohen 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

Comment on “Asymptotic form of the Kohn-Sham correlation potential”

(2008) A. Holas   PHYSICAL REVIEW A

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE