Ions in solution: Density corrected density functional theory (DC-DFT)

Orbital-free bond breaking via machine learning

(2013) John C. Snyder et al.   JOURNAL OF 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

Guaranteed Convergence of the Kohn-Sham Equations

(2013) Lucas O. Wagner et al.   PHYSICAL REVIEW LETTERS

Understanding and Reducing Errors in Density Functional Calculations

(2013) Min-Cheol Kim et al.   PHYSICAL REVIEW LETTERS

DFT in a nutshell

(2012) Kieron Burke et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Increasing the applicability of density functional theory. III. Do consistent Kohn-Sham density functional methods exist?

(2012) Prakash Verma et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes

(2012) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

Aqueous Redox Chemistry and the Electronic Band Structure of Liquid Water

(2012) Christopher Adriaanse et al.   Journal of Physical Chemistry Letters

Increasing the applicability of DFT I: Non-variational correlation corrections from Hartree–Fock DFT for predicting transition states

(2011) Prakash Verma et al.   CHEMICAL PHYSICS LETTERS

Communication: Avoiding unbound anions in density functional calculations

(2011) Min-Cheol Kim et al.   JOURNAL OF CHEMICAL PHYSICS

Hemibonding of Hydroxyl Radical and Halide Anion in Aqueous Solution

(2011) Makoto Yamaguchi   JOURNAL OF PHYSICAL CHEMISTRY A

Hemibonding between Hydroxyl Radical and Water

(2011) Daniel M. Chipman   JOURNAL OF PHYSICAL CHEMISTRY A

Performances of recently-proposed functionals for describing disulfide radical anions and similar systems

(2010) Élise Dumont et al.   CHEMICAL PHYSICS LETTERS

Accuracy of Electron Affinities of Atoms in Approximate Density Functional Theory

(2010) Donghyung Lee et al.   Journal of Physical Chemistry Letters

Interactions of Cl−and OH Radical in Aqueous Solution

(2009) Marat Valiev et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost

(2008) Tobias Schwabe et al.   ACCOUNTS OF CHEMICAL RESEARCH

The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach

(2008) Gustavo E. Scuseria et al.   JOURNAL OF CHEMICAL PHYSICS

Developing the random phase approximation into a practical post-Kohn–Sham correlation model

(2008) Filipp Furche   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Molecular Dynamics Study of the Solvated OHCl−Complex: Implications for the Atmospheric Oxidation of Chloride Anion to Molecular Chlorine

(2008) Raffaella D’Auria et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS