1,299 datasets found

Data sets and scripts for computational discovery of polymer membranes for carbon dioxide separation. The training data set with 1,169 homo-polymers provides carbon dioxide...

Data sets and scripts for computational discovery of polymer membranes for carbon dioxide separation. The training data set with 1,169 homo-polymers provides carbon dioxide...

Data sets and scripts for computational discovery of polymer membranes for carbon dioxide separation. The training data set with 1,169 homo-polymers provides carbon dioxide...

Data sets and scripts for computational discovery of polymer membranes for carbon dioxide separation. The training data set with 1,169 homo-polymers provides carbon dioxide...

Many enhanced sampling techniques rely on the identification of a number of collective variables that describe all the slow modes of the system. By constructing a bias potential...

Many enhanced sampling techniques rely on the identification of a number of collective variables that describe all the slow modes of the system. By constructing a bias potential...

Many enhanced sampling techniques rely on the identification of a number of collective variables that describe all the slow modes of the system. By constructing a bias potential...

Many enhanced sampling techniques rely on the identification of a number of collective variables that describe all the slow modes of the system. By constructing a bias potential...

Reducing and/or utilizing CO2 in the atmosphere is mandatory to decrease its negative effects as greenhouse gas. The reverse water gas shift reaction (rWGS) is one of the most...

Molecular simulations with periodic boundary conditions require to define a certain cutoff distance beyond which pairwise dispersion interactions are neglected. For the...

Molecular simulations with periodic boundary conditions require to define a certain cutoff distance beyond which pairwise dispersion interactions are neglected. For the...

Molecular simulations with periodic boundary conditions require to define a certain cutoff distance beyond which pairwise dispersion interactions are neglected. For the...

<p>Cu(I)-containing oxide semiconductors containing early transition-metal cations have been of growing interest as small bandgap semiconductors. Though, their lack of...

<p>Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic...

Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces...

Fullerides forms a big familiy of molecular crystals exhibiting various useful electro- and magnetochemical properties. Therefore, an efficient in silico method is desirable to...

Fullerides forms a big familiy of molecular crystals exhibiting various useful electro- and magnetochemical properties. Therefore, an efficient in silico method is desirable to...

Knowledge of the oxidation state of a metal centre in a material is essential to understand its properties. Chemists have developed theories to predict the oxidation state based...

Knowledge of the oxidation state of a metal centre in a material is essential to understand its properties. Chemists have developed several theories to predict the oxidation...

We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as...