Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
N Mardirossian, M Head-Gordon - Molecular physics, 2017 - Taylor & Francis
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 …
Electronic structure modeling of metal–organic frameworks
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
Enabling low-temperature methanol activation via lattice oxygen induced Cu–O–Cr catalysis
Steam reforming of methanol is a promising approach to achieving hydrogen storage,
transportation, and in situ supply. However, this technology is restricted by its high CO …
transportation, and in situ supply. However, this technology is restricted by its high CO …
[HTML][HTML] PSI4 1.4: Open-source software for high-throughput quantum chemistry
DGA Smith, LA Burns, AC Simmonett… - The Journal of …, 2020 - pubs.aip.org
PSI4 is a free and open-source ab initio electronic structure program providing
implementations of Hartree–Fock, density functional theory, many-body perturbation theory …
implementations of Hartree–Fock, density functional theory, many-body perturbation theory …
A generally applicable atomic-charge dependent London dispersion correction
The so-called D4 model is presented for the accurate computation of London dispersion
interactions in density functional theory approximations (DFT-D4) and generally for atomistic …
interactions in density functional theory approximations (DFT-D4) and generally for atomistic …
Triarylamine‐Pyridine‐Carbonitriles for Organic Light‐Emitting Devices with EQE Nearly 40%
Highly efficient thermally activated delayed fluorescence (TADF) molecules are in urgent
demand for solid‐state lighting and full‐color displays. Here, the design and synthesis of …
demand for solid‐state lighting and full‐color displays. Here, the design and synthesis of …
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
RM Parrish, LA Burns, DGA Smith… - Journal of chemical …, 2017 - ACS Publications
Psi4 is an ab initio electronic structure program providing methods such as Hartree–Fock,
density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 …
density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 …
[HTML][HTML] A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent …
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 …
[HTML][HTML] Heteroepitaxial passivation of Cs2AgBiBr6 wafers with suppressed ionic migration for X-ray imaging
X-ray detectors are broadly utilized in medical imaging and product inspection. Halide
perovskites recently demonstrate excellent performance for direct X-ray detection. However …
perovskites recently demonstrate excellent performance for direct X-ray detection. However …
Crystal water for high performance layered manganese oxide cathodes in aqueous rechargeable zinc batteries
Aqueous zinc (Zn)-ion batteries are gaining considerable attention as grid-scale energy
storage systems due to their advantages in rate performance, cost, and safety. Here, we …
storage systems due to their advantages in rate performance, cost, and safety. Here, we …