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 …
Density functional theory for electrocatalysis
It is a considerably promising strategy to produce fuels and high‐value chemicals through
an electrochemical conversion process in the green and sustainable energy systems …
an electrochemical conversion process in the green and sustainable energy systems …
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
We present the GMTKN55 benchmark database for general main group thermochemistry,
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …
Density functional theory is straying from the path toward the exact functional
The theorems at the core of density functional theory (DFT) state that the energy of a many-
electron system in its ground state is fully defined by its electron density distribution. This …
electron system in its ground state is fully defined by its electron density distribution. This …
Minimally empirical double-hybrid functionals trained against the GMTKN55 database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4
We present a family of minimally empirical double-hybrid DFT functionals parametrized
against the very large and diverse GMTKN55 benchmark. The very recently proposed …
against the very large and diverse GMTKN55 benchmark. The very recently proposed …
Coordination-induced bond weakening
NG Boekell, RA Flowers - Chemical Reviews, 2022 - ACS Publications
Coordination-induced bond weakening is a phenomenon wherein ligand X–H bond
homolysis occurs in concert with the energetically favorable oxidation of a coordinating …
homolysis occurs in concert with the energetically favorable oxidation of a coordinating …
Recent developments in symmetry‐adapted perturbation theory
K Patkowski - Wiley Interdisciplinary Reviews: Computational …, 2020 - Wiley Online Library
Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute
accurate intermolecular interaction energies in terms of physical effects such as …
accurate intermolecular interaction energies in terms of physical effects such as …
Accuracy of intermolecular interaction energies, particularly those of hetero-atom containing molecules obtained by DFT calculations with Grimme's D2, D3 and D3BJ …
S Tsuzuki, T Uchimaru - Physical Chemistry Chemical Physics, 2020 - pubs.rsc.org
Intermolecular interaction potentials for benzene, propane, perfluoromethane, furan,
thiophene, selenophene, pyridine, phosphorine dimers and benzene–methane, benzene …
thiophene, selenophene, pyridine, phosphorine dimers and benzene–methane, benzene …
Computational insights on the potential of some NSAIDs for treating COVID-19: priority set and lead optimization
The discovery of drugs capable of inhibiting SARS-CoV-2 is a priority for human beings due
to the severity of the global health pandemic caused by COVID-19. To this end, repurposing …
to the severity of the global health pandemic caused by COVID-19. To this end, repurposing …
Evaluating transition metal barrier heights with the latest density functional theory exchange–correlation functionals: The MOBH35 benchmark database
A new database of transition metal reaction barrier heights (MOBH35) is presented.
Benchmark energies (forward and reverse barriers and reaction energy) are calculated …
Benchmark energies (forward and reverse barriers and reaction energy) are calculated …