Related papers: Perspective: Multi-configurational methods in bio-…
The dominant majority of the hundreds of available spin-crossover compounds, including the technologically most promising ones, are based on the Earth-abundant metal iron, making these switches particularly appealing in terms of sustainable…
Metal-insulator transition (MIT) materials are a useful platform for emerging microelectronic, optoelectronic, and neuromorphic devices, but their discovery is hindered by the high computational cost of electronic structure modeling, the…
Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…
Computational chemistry has become an indispensable tool for generating data and insights, pervading all branches of experimental chemistry. Its most central concept is the potential energy hypersurface, key to all chemistry and materials…
In cancer therapeutics, protein-metal binding mechanisms critically govern the pharmacokinetics and targeting efficacy of drugs, thereby fundamentally shaping the rational design of anticancer metallodrugs. While conventional laboratory…
Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…
Metal-organic frameworks (MOFs) are promising materials for methane capture due to their high surface area and tunable properties. Metal substitution represents a powerful strategy to enhance MOF performance, yet systematic exploration of…
Transition metal oxides belong to a genre of quantum materials essential for the exploration of theoretical methods for quantifying electronic correlation. Finding an efficient and accurate first principles method for the assertion of such…
In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal-organic frameworks (MOFs), to describe or predict the structures themselves and characterize their various…
We study the energetic stability and structural features of bimetallic metal-organic frameworks. Such heterometallic MOFs, which can result from partial substitutions between two types of cations, can have specific physical or chemical…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
Establishing viable solid-state synthesis pathways for novel inorganic materials remains a major challenge in materials science. Previous pathway design methods using pair-wise reaction approaches have navigated the thermodynamic landscape…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
Metal-organic frameworks (MOFs) are a specific class of hybrid, crystalline, nano-porous materials made of metal-ion-based nodes and organic linkers. Most of the studies on MOFs largely focused on porosity, chemical and structural…
The development of novel functional materials in experimental labs combined with computer-based compound simulation brings the vision of materials design on a microscopic scale continuously closer to reality. For many applications interface…
Introducing foreign ions, atoms, or molecules into emerging functional materials is crucial for manipulating material physical properties and innovating device applications. The intercalation of emerging new materials can induce multiple…
Metal-organic frameworks (MOFs) are a highly tunable class of crystalline materials where metal atoms or clusters are connected by organic linkers. They offer a versatile platform for exploring quantum phenomena such as entangled magnetism,…
A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good agreement is attained between the 3 systematically converged…