Extreme density-driven delocalization error for a model solvated-electron system

Modeling Noncovalent Radical–Molecule Interactions Using Conventional Density-Functional Theory: Beware Erroneous Charge Transfer

(2013) Erin R. Johnson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Piecewise Linearity of Approximate Density Functionals Revisited: Implications for Frontier Orbital Energies

(2013) Eli Kraisler et al.   PHYSICAL REVIEW LETTERS

Understanding and Reducing Errors in Density Functional Calculations

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

Theoretical Studies of Spectroscopy and Dynamics of Hydrated Electrons

(2012) László Turi et al.   CHEMICAL REVIEWS

Dynamics of Solvated Electrons in Clusters

(2012) Ryan M. Young et al.   CHEMICAL REVIEWS

Delocalization error of density-functional approximations: A distinct manifestation in hydrogen molecular chains

(2012) Xiao Zheng et al.   JOURNAL OF CHEMICAL PHYSICS

Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?

(2012) Stephan N. Steinmann et al.   Journal of Chemical Theory and Computation

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

Unraveling the Complex Nature of the Hydrated Electron

(2012) Frank Uhlig et al.   Journal of Physical Chemistry Letters

Curvature and Frontier Orbital Energies in Density Functional Theory

(2012) Tamar Stein et al.   Journal of Physical Chemistry Letters

Revealing non-covalent interactions in solids: NCI plots revisited

(2012) Alberto Otero-de-la-Roza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nature's most squishy ion: The important role of solvent polarization in the description of the hydrated electron

(2011) John M. Herbert et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Accurate and efficient algorithm for Bader charge integration

(2011) Min Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene−Tetracyanoquinodimethane (TTF−TCNQ) as a Model Case

(2011) Gjergji Sini et al.   Journal of Chemical Theory and Computation

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   Journal of Chemical Theory and Computation

Comment on "Does the Hydrated Electron Occupy a Cavity?"

(2011) L. Turi et al.   SCIENCE

Comment on "Does the Hydrated Electron Occupy a Cavity?"

(2011) L. D. Jacobson et al.   SCIENCE

Structural manifestation of the delocalization error of density functional approximations: C4N+2 rings and C20 bowl, cage, and ring isomers

(2010) Tim Heaton-Burgess et al.   JOURNAL OF CHEMICAL PHYSICS

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Does the Hydrated Electron Occupy a Cavity?

(2010) R. E. Larsen et al.   SCIENCE

Twelve outstanding problems in ground-state density functional theory: A bouquet of puzzles

(2010) Adrienn Ruzsinszky et al.   Computational and Theoretical Chemistry

Electrides: Early Examples of Quantum Confinement

(2009) James L. Dye   ACCOUNTS OF CHEMICAL RESEARCH

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

(2009) John P. Perdew et al.   Journal of Chemical Theory and Computation

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Critic: a new program for the topological analysis of solid-state electron densities

(2008) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations. II. Thermochemical and kinetic benchmarks

(2008) Erin R. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

Hartree–Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals

(2008) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

Range Separation and Local Hybridization in Density Functional Theory†

(2008) Thomas M. Henderson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Fractional charge perspective on the band gap in density-functional theory

(2008) Aron J. Cohen et al.   PHYSICAL REVIEW B

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE