Add to ORKGFirst principles computation can be used to investigate an design materials in ways that can not be achieved with experimental means. We show how computations can be used to rapidly capture the essential physics that determines the useful properties in different applications. Some applications for predicting crystal structure, thermodynamic and kinetic properties, and phase stability are discussed. This first principles tool set will be demonstrated with applications from rechargeable batteries and hydrogen storage materials.Singapore-MIT Alliance (SMA
This work was supported primarily by the U.S. Department of Energy (DOE) under Contract No. DE-FG02-...
The need for sustainable, economical, and high energy density rechargeable batteries are mandatory t...
In the search for new functional materials, quantum mechanics is an exciting starting point. The fun...
The idea of first-principles methods is to determine the properties of materials by solving the basi...
The development of new technological materials has historically been a difficult and time-consuming ...
As the recent climate problems are getting worse year after year, the demands for clean energy mater...
Advances in theor. chem. and supercomputers are making it practical to consider first principles (de...
The modelling of materials properties and processes from first principles is becoming sufficiently a...
Rechargeable batteries have been regarded as leading candidates for energy storage systems to satisf...
The ability of first-principles computational approaches to provide access to relevant properties of...
The impossible combinations of materials properties required for essential industrial applications h...
Since the discovery of batteries in the 1800s, their fascinating physical and chemical properties h...
Portable electronic devices, electric vehicles and stationary energy storage applications, which enc...
All solid-state batteries provide many safety advantages over traditional lithium-ion batteries by r...
Scientists and practitioners have long dreamt of designing materials with novel properties. Yet, a h...
This work was supported primarily by the U.S. Department of Energy (DOE) under Contract No. DE-FG02-...
The need for sustainable, economical, and high energy density rechargeable batteries are mandatory t...
In the search for new functional materials, quantum mechanics is an exciting starting point. The fun...
The idea of first-principles methods is to determine the properties of materials by solving the basi...
The development of new technological materials has historically been a difficult and time-consuming ...
As the recent climate problems are getting worse year after year, the demands for clean energy mater...
Advances in theor. chem. and supercomputers are making it practical to consider first principles (de...
The modelling of materials properties and processes from first principles is becoming sufficiently a...
Rechargeable batteries have been regarded as leading candidates for energy storage systems to satisf...
The ability of first-principles computational approaches to provide access to relevant properties of...
The impossible combinations of materials properties required for essential industrial applications h...
Since the discovery of batteries in the 1800s, their fascinating physical and chemical properties h...
Portable electronic devices, electric vehicles and stationary energy storage applications, which enc...
All solid-state batteries provide many safety advantages over traditional lithium-ion batteries by r...
Scientists and practitioners have long dreamt of designing materials with novel properties. Yet, a h...
This work was supported primarily by the U.S. Department of Energy (DOE) under Contract No. DE-FG02-...
The need for sustainable, economical, and high energy density rechargeable batteries are mandatory t...
In the search for new functional materials, quantum mechanics is an exciting starting point. The fun...