Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …
electronic structure method in computational chemistry. To assess the ever-increasing …
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 …
[HTML][HTML] ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
A combinatorially optimized, range-separated hybrid, meta-GGA density functional with
VV10 nonlocal correlation is presented. The final 12-parameter functional form is selected …
VV10 nonlocal correlation is presented. The final 12-parameter functional form is selected …
Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from …
In this paper, the performance of more than 40 popular or recently developed density
functionals is assessed for the calculation of 463 vertical excitation energies against the …
functionals is assessed for the calculation of 463 vertical excitation energies against the …
Long-range corrected hybrid density functionals with improved dispersion corrections
By incorporating the improved empirical atom–atom dispersion corrections from DFT-D3
[Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, HJ Chem. Phys. 2010, 132, 154104], two long …
[Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, HJ Chem. Phys. 2010, 132, 154104], two long …
[HTML][HTML] Map** the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
A meta-generalized gradient approximation density functional paired with the VV10 nonlocal
correlation functional is presented. The functional form is selected from more than 10 10 …
correlation functional is presented. The functional form is selected from more than 10 10 …
How accurate is density functional theory at predicting dipole moments? An assessment using a new database of 200 benchmark values
Dipole moments are a simple, global measure of the accuracy of the electron density of a
polar molecule. Dipole moments also affect the interactions of a molecule with other …
polar molecule. Dipole moments also affect the interactions of a molecule with other …
How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry
Static polarizabilities are the first response of the electron density to electric fields, and are
therefore important for predicting intermolecular and molecule-field interactions. They also …
therefore important for predicting intermolecular and molecule-field interactions. They also …
SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters
K Hui, JD Chai - The Journal of chemical physics, 2016 - pubs.aip.org
By incorporating the nonempirical strongly constrained and appropriately normed (SCAN)
semilocal density functional [J. Sun, A. Ruzsinszky, and JP Perdew, Phys. Rev. Lett. 115 …
semilocal density functional [J. Sun, A. Ruzsinszky, and JP Perdew, Phys. Rev. Lett. 115 …
Fabrication of novel anti-fouling poly (m-phenylene isophthalamide) ultrafiltration membrane modified with Pluronic F127 via coupling phase inversion and surface …
L Zhang, Y Shi, T Wang, S Li, X Zheng, Z Zhao… - Separation and …, 2022 - Elsevier
The novel poly (m-phenylene isophthalamide)(PMIA) ultrafiltration membrane with
enhanced anti-fouling performance was successfully designed using amphiphilic block …
enhanced anti-fouling performance was successfully designed using amphiphilic block …