Dispersion-corrected mean-field electronic structure methods
Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …
approximations, or semiempirical molecular orbital (MO) theories do not account for long …
Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
R Peverati, DG Truhlar - Philosophical Transactions of …, 2014 - royalsocietypublishing.org
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 …
r2SCAN-3c: A “Swiss army knife” composite electronic-structure method
The recently proposed r 2 SCAN meta-generalized-gradient approximation (mGGA) of
Furness and co-workers is used to construct an efficient composite electronic-structure …
Furness and co-workers is used to construct an efficient composite electronic-structure …
Coupling glucose‐assisted Cu (I)/Cu (II) redox with electrochemical hydrogen production
Y Zhang, B Zhou, Z Wei, W Zhou, D Wang… - Advanced …, 2021 - Wiley Online Library
Water electrolysis is a sustainable technology for hydrogen production since this process
can utilize the intermittent electricity generated by renewable energy such as solar, wind …
can utilize the intermittent electricity generated by renewable energy such as solar, wind …
Low‐Coordinated CoNC on Oxygenated Graphene for Efficient Electrocatalytic H2O2 Production
H Gong, Z Wei, Z Gong, J Liu, G Ye… - Advanced Functional …, 2022 - Wiley Online Library
Electrochemical H2O2 production through the 2‐electron oxygen reduction reaction (ORR)
is a promising alternative to the energy‐intensive anthraquinone process. Herein, by …
is a promising alternative to the energy‐intensive anthraquinone process. Herein, by …
Partial selenium surface modulation of metal organic framework assisted cobalt sulfide hollow spheres for high performance bifunctional oxygen electrocatalysis and …
There is still a significant technological barrier in the development of high-performance
electrocatalysts with synergistic unreliable functions and morphological integrity that …
electrocatalysts with synergistic unreliable functions and morphological integrity that …
Aluminum formate, Al(HCOO)3: An earth-abundant, scalable, and highly selective material for CO2 capture
A combination of gas adsorption and gas breakthrough measurements show that the metal-
organic framework, Al (HCOO) 3 (ALF), which can be made inexpensively from commodity …
organic framework, Al (HCOO) 3 (ALF), which can be made inexpensively from commodity …
Extension of the D3 dispersion coefficient model
A new model, termed D4, for the efficient computation of molecular dipole-dipole dispersion
coefficients is presented. As in the related, well established D3 scheme, these are obtained …
coefficients is presented. As in the related, well established D3 scheme, these are obtained …
Photocatalytic CO2 reduction to syngas using metallosalen covalent organic frameworks
W Zhou, X Wang, W Zhao, N Lu, D Cong, Z Li… - Nature …, 2023 - nature.com
Metallosalen-covalent organic frameworks have recently gained attention in photocatalysis.
However, their use in CO2 photoreduction is yet to be reported. Moreover, facile preparation …
However, their use in CO2 photoreduction is yet to be reported. Moreover, facile preparation …
Extension and evaluation of the D4 London-dispersion model for periodic systems
We present an extension of the DFT-D4 model [J. Chem. Phys., 2019, 150, 154122] for
periodic systems. The main new ingredients are additional reference polarizabilities for …
periodic systems. The main new ingredients are additional reference polarizabilities for …