Density-functional description of electrides

Critic2: A program for real-space analysis of quantum chemical interactions in solids

(2013) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals

(2013) A. Otero-de-la-Roza et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2013) Erin R. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

Dicalcium nitride as a two-dimensional electride with an anionic electron layer

(2013) Kimoon Lee et al.   NATURE

Application of 12CaO•7Al2O3 electride as a new electrode for superoxide ion generation and hydroxylation of an arylboronic acid

(2012) Jiang Li et al.   ELECTROCHEMISTRY COMMUNICATIONS

Van der Waals interactions in solids using the exchange-hole dipole moment model

(2012) A. Otero-de-la-Roza 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

Unraveling the Complex Nature of the Hydrated Electron

(2012) Frank Uhlig 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

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

Secondary electron emission and glow discharge properties of 12CaO·7Al2O3electride for fluorescent lamp applications

(2011) Satoru Watanabe et al.   SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS

Visualisation and characterisation of voids in crystalline materials

(2010) Michael J. Turner et al.   CRYSTENGCOMM

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

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

Low Threshold Voltage and Carrier Injection Properties of Inverted Organic Light-Emitting Diodes with [Ca24Al28O64]4+(4e−) Cathode and Cu2−xSe Anode

(2009) Hiroshi Yanagi et al.   Journal of Physical Chemistry C

Structure and Electrons in Mayenite Electrides

(2008) Luis Palacios et al.   INORGANIC CHEMISTRY

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

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