Solid-state NMR spectroscopy
Solid-state nuclear magnetic resonance (NMR) spectroscopy is an atomic-level method to
determine the chemical structure, 3D structure and dynamics of solids and semi-solids. This …
determine the chemical structure, 3D structure and dynamics of solids and semi-solids. This …
Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation
The recently proposed rSCAN functional [J. Chem. Phys. 2019 150, 161101] is a regularized
form of the SCAN functional [Phys. Rev. Lett. 2015 115, 036402] that improves SCAN's …
form of the SCAN functional [Phys. Rev. Lett. 2015 115, 036402] that improves SCAN's …
[HTML][HTML] Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning
We conducted a large-scale density-functional theory study on the influence of the exchange-
correlation functional in the calculation of electronic band gaps of solids. First, we use the …
correlation functional in the calculation of electronic band gaps of solids. First, we use the …
[HTML][HTML] From density response to energy functionals and back: An ab initio perspective on matter under extreme conditions
Energy functionals serve as the basis for different models and methods in quantum and
classical many-particle physics. Arguably, one of the most successful and widely used …
classical many-particle physics. Arguably, one of the most successful and widely used …
[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 …
A novel (Ti/Ce) UiO-X MOFs@ TiO2 heterojunction for enhanced photocatalytic performance: Boosting via Ce4+/Ce3+ and Ti4+/Ti3+ redox mediators
P Parnicka, W Lisowski, T Klimczuk… - Applied Catalysis B …, 2022 - Elsevier
Titanium-substituted cerium-oxo-based UiO MOFs with terephthalate linkers modified by
various groups (–Br,–NH 2,–NO 2) or their derivatives (N-heterocyclic or biphenyl groups) …
various groups (–Br,–NH 2,–NO 2) or their derivatives (N-heterocyclic or biphenyl groups) …
[HTML][HTML] Improving machine-learning models in materials science through large datasets
The accuracy of a machine learning model is limited by the quality and quantity of the data
available for its training and validation. This problem is particularly challenging in materials …
available for its training and validation. This problem is particularly challenging in materials …
Extended benchmark set of main-group nuclear shielding constants and NMR chemical shifts and its use to evaluate modern DFT methods
CJ Schattenberg, M Kaupp - Journal of Chemical Theory and …, 2021 - ACS Publications
An extended theoretical benchmark set, NS372, for light main-group nuclear shieldings and
NMR shifts has been constructed based on high-level GIAO-CCSD (T)/pcSseg-3//CCSD …
NMR shifts has been constructed based on high-level GIAO-CCSD (T)/pcSseg-3//CCSD …
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 …