Add to ORKGIn silico catalyst optimization is the ultimate application of computers in catalysis. This article provides an overview of the basic concepts of predictive modeling and describes how this technique can be used in catalyst and reaction design
Machine learning has proven to be a powerful technique during the past decades. Artificial neural ne...
Application of AI technologies in synthesis prediction has developed very rapidly in recent years. W...
The intensification of catalytic reactors is expected to play a crucial role to address the challeng...
Catalyst, a material that can affect the rate of a reaction without being changed itself, plays an i...
Recent advances in both experimental and computational techniques pose an exciting time for chemistr...
The continuing development of high throughput experiments (HTE) in the field of catalysis has dramat...
© 2019 American Chemical Society.Until recently, computational tools were mainly used to explain che...
New insights and successful use of computational catalysis are highlighted. This is within the conte...
We briefly survey recent developments in surface catalysis modeling. The differentiated view on requ...
Chemical Product Engineering (CPE) is marked by numerous challenges, such as the complexity of the p...
Discovering new reactions, optimizing their performance, and extending the synthetically accessible ...
The synthesis of molecules with desired properties is an important part of some areas of science and...
In organic chemistry and especially process chemistry, there is a constant need to develop cost-effe...
The perfect catalyst: The advances towards the ability to design a catalyst from first principles ar...
This review summarises the state-of-the-art methodologies used for designing homogeneous catalysts a...
Machine learning has proven to be a powerful technique during the past decades. Artificial neural ne...
Application of AI technologies in synthesis prediction has developed very rapidly in recent years. W...
The intensification of catalytic reactors is expected to play a crucial role to address the challeng...
Catalyst, a material that can affect the rate of a reaction without being changed itself, plays an i...
Recent advances in both experimental and computational techniques pose an exciting time for chemistr...
The continuing development of high throughput experiments (HTE) in the field of catalysis has dramat...
© 2019 American Chemical Society.Until recently, computational tools were mainly used to explain che...
New insights and successful use of computational catalysis are highlighted. This is within the conte...
We briefly survey recent developments in surface catalysis modeling. The differentiated view on requ...
Chemical Product Engineering (CPE) is marked by numerous challenges, such as the complexity of the p...
Discovering new reactions, optimizing their performance, and extending the synthetically accessible ...
The synthesis of molecules with desired properties is an important part of some areas of science and...
In organic chemistry and especially process chemistry, there is a constant need to develop cost-effe...
The perfect catalyst: The advances towards the ability to design a catalyst from first principles ar...
This review summarises the state-of-the-art methodologies used for designing homogeneous catalysts a...
Machine learning has proven to be a powerful technique during the past decades. Artificial neural ne...
Application of AI technologies in synthesis prediction has developed very rapidly in recent years. W...
The intensification of catalytic reactors is expected to play a crucial role to address the challeng...