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 …
[HTML][HTML] r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications
We combine a regularized variant of the strongly constrained and appropriately normed
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 …
Performance comparison of and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow
Computational materials discovery efforts utilize hundreds or thousands of density functional
theory calculations to predict material properties. Historically, such efforts have performed …
theory calculations to predict material properties. Historically, such efforts have performed …
Redox-programmable spin-crossover behaviors in a cationic framework
SG Wu, LF Wang, ZY Ruan, SN Du… - Journal of the …, 2022 - ACS Publications
Metal–organic frameworks (MOFs) provide versatile platforms to construct multi-responsive
materials. Herein, by introducing the neutral tetradentate ligand and the linear …
materials. Herein, by introducing the neutral tetradentate ligand and the linear …
Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems:
SCAN+ rVV 10 has been demonstrated to be a versatile van der Waals (vdW) density
functional that delivers good predictions of both energetic and structural properties for many …
functional that delivers good predictions of both energetic and structural properties for many …
[HTML][HTML] Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals
The strongly constrained and appropriately normed (SCAN) meta-GGA exchange–
correlation functional [Sun et al., Phys. Rev. Lett. 115, 036402 (2015)] is constructed as a …
correlation functional [Sun et al., Phys. Rev. Lett. 115, 036402 (2015)] is constructed as a …
Understanding the Electronic Structure Basis for N2 Binding to FeMoco: A Systematic Quantum Mechanics/Molecular Mechanics Investigation
Y Pang, R Bjornsson - Inorganic Chemistry, 2023 - ACS Publications
The FeMo cofactor (FeMoco) of Mo nitrogenase is responsible for reducing dinitrogen to
ammonia, but it requires the addition of 3–4 e–/H+ pairs before N2 even binds. A binding …
ammonia, but it requires the addition of 3–4 e–/H+ pairs before N2 even binds. A binding …
Testing the r2SCAN Density Functional for the Thermodynamic Stability of Solids with and without a van der Waals Correction
A central aim of materials discovery is an accurate and numerically reliable description of
thermodynamic properties, such as the enthalpies of formation and decomposition. The …
thermodynamic properties, such as the enthalpies of formation and decomposition. The …
Benchmarking Periodic Density Functional Theory Calculations for Spin-State Energies in Spin-Crossover Systems
S Gómez-Coca, E Ruiz - Inorganic Chemistry, 2024 - ACS Publications
Spin energetics is one of the biggest challenges associated with energy calculations for
electronic structure methods. The energy differences of the spin states in spin-crossover …
electronic structure methods. The energy differences of the spin states in spin-crossover …
Barriers to predictive high-throughput screening for spin-crossover
Current spin-crossover (SCO) energy calculations depend on nearly artisanal skill in picking
quantum mechanical approximations and computational methods. That is incompatible with …
quantum mechanical approximations and computational methods. That is incompatible with …