Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
Kohn–Sham density functional theory is in principle an exact formulation of quantum
mechanical electronic structure theory, but in practice we have to rely on approximate …
mechanical electronic structure theory, but in practice we have to rely on approximate …
Computational electrochemistry: prediction of liquid-phase reduction potentials
This article reviews recent developments and applications in the area of computational
electrochemistry. Our focus is on predicting the reduction potentials of electron transfer and …
electrochemistry. Our focus is on predicting the reduction potentials of electron transfer and …
Improving the accuracy of hybrid meta-GGA density functionals by range separation
The Minnesota family of exchange–correlation functionals, which consists of meta
generalized gradient approximations (meta-GGAs) and global-hybrid meta-GGAs, has been …
generalized gradient approximations (meta-GGAs) and global-hybrid meta-GGAs, has been …
Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics
We present two new exchange–correlation functionals for hybrid Kohn–Sham electronic
structure calculations based on the nonseparable functional form introduced recently in the …
structure calculations based on the nonseparable functional form introduced recently in the …
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two …
We present two new hybrid meta exchange-correlation functionals, called M06 and M06-2X.
The M06 functional is parametrized including both transition metals and nonmetals, whereas …
The M06 functional is parametrized including both transition metals and nonmetals, whereas …
Density functionals with broad applicability in chemistry
Although density functional theory is widely used in the computational chemistry community,
the most popular density functional, B3LYP, has some serious shortcomings:(i) it is better for …
the most popular density functional, B3LYP, has some serious shortcomings:(i) it is better for …
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
We present a new local density functional, called M06-L, for main-group and transition
element thermochemistry, thermochemical kinetics, and noncovalent interactions. The …
element thermochemistry, thermochemical kinetics, and noncovalent interactions. The …
M11-L: A local density functional that provides improved accuracy for electronic structure calculations in chemistry and physics
Local approximations to the exchange-correlation functional are of special interest because
of their cost advantages and their useful accuracy for efficient calculations on systems (such …
of their cost advantages and their useful accuracy for efficient calculations on systems (such …
Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent …
We present a new hybrid meta exchange-correlation functional, called M05-2X, for
thermochemistry, thermochemical kinetics, and noncovalent interactions. We also provide a …
thermochemistry, thermochemical kinetics, and noncovalent interactions. We also provide a …
C H Bond Activation in Transition Metal Species from a Computational Perspective
Alkanes constitute the cheapest and most abundant feedstock for organic chemicals.
However, the redistribution of CsC and CsH bonds in hydrocarbons into more sophisticated …
However, the redistribution of CsC and CsH bonds in hydrocarbons into more sophisticated …