TURBOMOLE: Today and tomorrow
TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and
materials science simulations of molecules, clusters, extended systems, and periodic solids …
materials science simulations of molecules, clusters, extended systems, and periodic solids …
Delocalization error: The greatest outstanding challenge in density‐functional theory
Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …
molecules and materials with the expectation of high accuracy. However, in certain …
Subsurface A-site vacancy activates lattice oxygen in perovskite ferrites for methane anaerobic oxidation to syngas
J He, T Wang, X Bi, Y Tian, C Huang, W Xu… - Nature …, 2024 - nature.com
Tuning the oxygen activity in perovskite oxides (ABO3) is promising to surmount the trade-off
between activity and selectivity in redox reactions. However, this remains challenging due to …
between activity and selectivity in redox reactions. However, this remains challenging due to …
Improving the accuracy of atomistic simulations of the electrochemical interface
Atomistic simulation of the electrochemical double layer is an ambitious undertaking,
requiring quantum mechanical description of electrons, phase space sampling of liquid …
requiring quantum mechanical description of electrons, phase space sampling of liquid …
Improving results by improving densities: Density-corrected density functional theory
Density functional theory (DFT) calculations have become widespread in both chemistry and
materials, because they usually provide useful accuracy at much lower computational cost …
materials, because they usually provide useful accuracy at much lower computational cost …
[HTML][HTML] High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration
With the goal of accelerating the design and discovery of metal–organic frameworks (MOFs)
for electronic, optoelectronic, and energy storage applications, we present a dataset of …
for electronic, optoelectronic, and energy storage applications, we present a dataset of …
Rapid interlayer charge separation and extended carrier lifetimes due to spontaneous symmetry breaking in organic and mixed organic–inorganic Dion–Jacobson …
R Shi, R Long, WH Fang… - Journal of the American …, 2023 - ACS Publications
Promising alternatives to three-dimensional perovskites, two-dimensional (2D) layered
metal halide perovskites have proven their potential in optoelectronic applications due to …
metal halide perovskites have proven their potential in optoelectronic applications due to …
Toward the next generation of density functionals: Esca** the zero-sum game by using the exact-exchange energy density
Conspectus Kohn–Sham density functional theory (KS DFT) is arguably the most widely
applied electronic-structure method with tens of thousands of publications each year in a …
applied electronic-structure method with tens of thousands of publications each year in a …
Density functional theory and molecular dynamics simulations for resistive switching research
Resistive switching (RS) devices, often referred to as memristors, have exhibited interesting
electronic performance that could be useful to enhance the capabilities of multiple types of …
electronic performance that could be useful to enhance the capabilities of multiple types of …
High-entropy materials for electrocatalytic applications: a review of first principles modeling and simulations
High-entropy materials, for both complexity in structure and superiority in performance, have
been widely confirmed to be one possible kind of advanced electrocatalyst. Significant …
been widely confirmed to be one possible kind of advanced electrocatalyst. Significant …