The increasing discharge of metal-associated waste not only causes growing concerns on
the environment and human health but also accelerates the depletion of natural metal …

A general scheme for systematically modeling long-range corrected (LC) hybrid density
functionals is proposed. Our resulting two LC hybrid functionals are shown to be accurate in …

We have developed a new quantum Monte Carlo method for the simulation of correlated
many-electron systems in full configuration-interaction (Slater determinant) spaces. The new …

We introduce a hybrid density functional that asymptotically incorporates full Hartree–Fock
exchange, based on the long-range-corrected exchange-hole model of Henderson et al.[J …

The in situ MAS NMR studies of the mechanisms of zeolite catalyzed reactions are reviewed.
The first part of the critical review contains brief information on the different experimental …

The accuracy of core excitation energies and core electron binding energies computed
within a Δ self-consistent-field framework is assessed. The variational collapse of the core …

We present benchmark calculations using several long-range-corrected (LRC) density
functionals, in which Hartree–Fock exchange is incorporated asymptotically using a range …

A new method based on absolutely localized molecular orbitals (ALMOs) is proposed to
measure the degree of intermolecular electron density delocalization (charge transfer) in …

This study demonstrates the ability of an electrochemical sensor based on molecularly
imprinted polymers (MIPs) to selectively quantify 3, 4-methylenedioxymethamphetamine …

New interest in the implementation of ferroelectric tunnel junctions has emerged following
the discovery of ferroelectric properties in HfO 2 films, which are fully compatible with silicon …