[HTML][HTML] Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …
Chem quantum chemistry program package, covering developments since 2015. A …
Challenges for density functional theory
Density functional theory (DFT) of electronic structure has made an unparalleled impact on
the application of quantum mechanics to interesting and challenging problems in chemistry …
the application of quantum mechanics to interesting and challenging problems in chemistry …
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …
q-Chem quantum chemistry program is provided, covering approximately the last seven …
[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
We report re-optimization of a recently proposed long-range corrected (LC) hybrid density
functional [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2008, 128, 084106] to include …
functional [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2008, 128, 084106] to include …
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai, DP Tew, NC Handy - Chemical physics letters, 2004 - Elsevier
A new hybrid exchange–correlation functional named CAM-B3LYP is proposed. It combines
the hybrid qualities of B3LYP and the long-range correction presented by Tawada et al.[J …
the hybrid qualities of B3LYP and the long-range correction presented by Tawada et al.[J …
SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects
Abstract Machine-learned force fields combine the accuracy of ab initio methods with the
efficiency of conventional force fields. However, current machine-learned force fields …
efficiency of conventional force fields. However, current machine-learned force fields …
Oxygen K-edge X-ray absorption spectra
We review oxygen K-edge X-ray absorption spectra of both molecules and solids. We start
with an overview of the main experimental aspects of oxygen K-edge X-ray absorption …
with an overview of the main experimental aspects of oxygen K-edge X-ray absorption …
Systematic optimization of long-range corrected hybrid density functionals
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 …
functionals is proposed. Our resulting two LC hybrid functionals are shown to be accurate in …
Eliminating nonradiative decay in Cu (I) emitters:> 99% quantum efficiency and microsecond lifetime
Luminescent complexes of heavy metals such as iridium, platinum, and ruthenium play an
important role in photocatalysis and energy conversion applications as well as organic light …
important role in photocatalysis and energy conversion applications as well as organic light …