Calculation of semiconductor band gaps with the M06-L density functional

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Why are time-dependent density functional theory excitations in solids equal to band structure energy gaps for semilocal functionals, and how does nonlocal Hartree–Fock-type exchange introduce excitonic effects?

(2008) Artur F. Izmaylov et al.   JOURNAL OF CHEMICAL PHYSICS

Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound

(2008) Yan Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate solid-state band gaps via screened hybrid electronic structure calculations

(2008) Edward N. Brothers et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules

(2008) Rosendo Valero et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics using hybrid density functionals

(2008) Manuel Guidon et al.   JOURNAL OF CHEMICAL PHYSICS

Improved Description of Nuclear Magnetic Resonance Chemical Shielding Constants Using the M06-L Meta-Generalized-Gradient-Approximation Density Functional

(2008) Yan Zhao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Dioxygen Complexes

(2008) Christopher J. Cramer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods

(2008) Yan Zhao et al.   Journal of Physical Chemistry C

Hybrid functionals applied to extended systems

(2008) M Marsman et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Gas-Phase Thermochemistry of Ruthenium Carbene Metathesis Catalysts

(2008) Sebastian Torker et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational characterization and modeling of buckyball tweezers: density functional study of concave–convex π⋯π interactions

(2008) Yan Zhao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Screened hybrid density functionals for solid-state chemistry and physics

(2008) Benjamin G. Janesko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Optical spectra of Si nanocrystallites: Bethe-Salpeter approach versus time-dependent density-functional theory

(2008) L. E. Ramos et al.   PHYSICAL REVIEW B