Review of computational approaches to predict the thermodynamic stability of inorganic solids
CJ Bartel - Journal of Materials Science, 2022 - Springer
Improvements in the efficiency and availability of quantum chemistry codes, supercomputing
centers, and open materials databases have transformed the accessibility of computational …
centers, and open materials databases have transformed the accessibility of computational …
Reaction mechanisms and chemical kinetics of mercury transformation during coal combustion
Y Yang, J Liu, Z Wang - Progress in Energy and Combustion Science, 2020 - Elsevier
Mercury (Hg) emission from coal combustion has attracted considerable public concern
because of its harmful effects on human health and the ecosystem. The fundamental …
because of its harmful effects on human health and the ecosystem. The fundamental …
Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal, and cubic phases of methylammonium lead iodide
The hybrid halide perovskite CH 3 NH 3 PbI 3 exhibits a complex structural behavior, with
successive transitions between orthorhombic, tetragonal, and cubic polymorphs around 165 …
successive transitions between orthorhombic, tetragonal, and cubic polymorphs around 165 …
High-throughput oxygen chemical potential engineering of perovskite oxides for chemical loo** applications
Chemical loo** (CL) represents a versatile, emerging strategy for sustainable chemical
and energy conversion. Designing metal oxide oxygen carriers with suitable redox …
and energy conversion. Designing metal oxide oxygen carriers with suitable redox …
Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry
The Gibbs energy, G, determines the equilibrium conditions of chemical reactions and
materials stability. Despite this fundamental and ubiquitous role, G has been tabulated for …
materials stability. Despite this fundamental and ubiquitous role, G has been tabulated for …
Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials
GJO Beran - Chemical Science, 2023 - pubs.rsc.org
The reliability of organic molecular crystal structure prediction has improved tremendously in
recent years. Crystal structure predictions for small, mostly rigid molecules are quickly …
recent years. Crystal structure predictions for small, mostly rigid molecules are quickly …
Combined theoretical and experimental analysis of processes determining cathode performance in solid oxide fuel cells
MM Kuklja, EA Kotomin, R Merkle… - Physical chemistry …, 2013 - pubs.rsc.org
Solid oxide fuel cells (SOFC) are under intensive investigation since the 1980's as these
devices open the way for ecologically clean direct conversion of the chemical energy into …
devices open the way for ecologically clean direct conversion of the chemical energy into …
Observing and modeling the sequential pairwise reactions that drive solid‐state ceramic synthesis
Solid‐state synthesis from powder precursors is the primary processing route to advanced
multicomponent ceramic materials. Designing reaction conditions and precursors for …
multicomponent ceramic materials. Designing reaction conditions and precursors for …
Perspective: Theory and simulation of hybrid halide perovskites
Organic-inorganic halide perovskites present a number of challenges for first-principles
atomistic materials modeling. Such “plastic crystals” feature dynamic processes across …
atomistic materials modeling. Such “plastic crystals” feature dynamic processes across …
Multi-scale computational study of high-temperature corrosion and the design of corrosion-resistant alloys
Corrosion is a serious problem, which reduces the efficiency and lifespan of various
technologies, such as thermal power plants, aviation, nuclear reactors, etc. It starts from the …
technologies, such as thermal power plants, aviation, nuclear reactors, etc. It starts from the …