The ionic versus metallic nature of 2D electrides: a density-functional description

Surface Adsorption from the Exchange-Hole Dipole Moment Dispersion Model

(2016) Matthew S. Christian et al.   Journal of Chemical Theory and Computation

Two-Dimensional Y2C Electride: A Promising Anode Material for Na-Ion Batteries

(2016) Jianhua Hou et al.   Journal of Physical Chemistry C

Water Durable Electride Y5Si3: Electronic Structure and Catalytic Activity for Ammonia Synthesis

(2016) Yangfan Lu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Experimental Demonstration of an Electride as a 2D Material

(2016) Daniel L. Druffel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The explicit examination of the magnetic states of electrides

(2016) Stephen G. Dale et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density-functional errors in ionization potential with increasing system size

(2015) Sarah R. Whittleton et al.   JOURNAL OF CHEMICAL PHYSICS

Size-dependent error of the density functional theory ionization potential in vacuum and solution

(2015) Xochitl A. Sosa Vazquez et al.   JOURNAL OF CHEMICAL PHYSICS

Electron Confinement in Channel Spaces for One-Dimensional Electride

(2015) Yaoqing Zhang et al.   Journal of Physical Chemistry Letters

Oscillatory motion in layered materials: graphene, boron nitride, and molybdenum disulfide

(2015) Zhijiang Ye et al.   NANOTECHNOLOGY

Two-Dimensional Transition-Metal Electride Y2C

(2014) Xiao Zhang et al.   CHEMISTRY OF MATERIALS

Obtaining Two-Dimensional Electron Gas in Free Space without Resorting to Electron Doping: An Electride Based Design

(2014) Songtao Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Fabrication of two-dimensional nanosheets via water freezing expansion exfoliation

(2014) Chen Li et al.   NANOTECHNOLOGY

Density-functional description of electrides

(2014) Stephen G. Dale et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

(2013) Kimoon Lee et al.   NATURE

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

Activation and splitting of carbon dioxide on the surface of an inorganic electride material

(2013) Yoshitake Toda et al.   Nature Communications

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

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

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

A benchmark for non-covalent interactions in solids

(2012) A. Otero-de-la-Roza et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

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

Curvature and Frontier Orbital Energies in Density Functional Theory

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

Atomic C 6 dispersion coefficients: a four-component relativistic Kohn–Sham study

(2012) David Sulzer et al.   MOLECULAR PHYSICS

Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems

(2012) Victor G. Ruiz et al.   PHYSICAL REVIEW LETTERS

van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations

(2012) T. Björkman et al.   PHYSICAL REVIEW LETTERS

Dependence of dispersion coefficients on atomic environment

(2011) Erin R. Johnson   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

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Solvated Electrons in High-Temperature Melts and Glasses of the Room-Temperature Stable Electride [Ca24Al28O64]4+*4e-

(2011) S. W. Kim et al.   SCIENCE

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

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

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

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

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

Fractional spins and static correlation error in density functional theory

(2008) Aron J. Cohen 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

Recent advances in single-asperity nanotribology

(2008) Izabela Szlufarska et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Simulations of Nanotribology with Realistic Probe Tip Models†

(2008) Michael Chandross et al.   LANGMUIR

Molecular Doping of Graphene

(2007) T. O. Wehling et al.   NANO LETTERS