Add to ORKGDensity functional theory enables quantitative computational analysis of reaction intermediates. The cluster approach makes application to heterogeneous catalysis possible. Two cases, one from transition metal catalysis, the other from zeolite catalysis will be analyzed. It will be shown that the information obtained on the elementary reaction steps from cluster calculations can be used to predict the overall rate of a catalytic reaction. In transition metal catalysis CH activation and CO oxidation will be discussed. In zeolite catalysis methanol activation and the hydroisomerization of hexane are treate
Data here reported are connected with the research article “Benzyl Alcohol to Benzaldehyde Oxidation...
This chapter illustrates recent advances in computational catalysis by highlighting recent theoretic...
This review shortly discusses recent results obtained by the application of density functional theor...
Density functional theory enables quantitative computational analysis of reaction intermediates. The...
A review with 41 refs.; d. functional theory enables quant. computational anal. of reaction intermed...
Investigations of heterogeneous and homogeneous transition metal catalysis using density functional ...
Catalysis describes the acceleration of a chemical reaction by means of a substance that is itself n...
Basic molecular concepts in heterogeneous catalysis are illustrated by recent results from periodic ...
When small clusters are studied in chemical physics or physical chemistry, one perhaps thinks of the...
Reactivity studies on catalytic transition metal clusters are usually performed on a single global m...
Computational chemistry is often used to assess reaction mechanisms qualitatively. Catalytic reactio...
At the catalytic interface, catalysts are represented by an ensemble of cluster isomers or surfaces,...
Catalytic processes are crucially important for many practical chemical applications. Heterogeneous ...
\u3cp\u3eWe present an introduction to the computational modeling of transition states for catalytic...
Data here reported are connected with the research article “Benzyl Alcohol to Benzaldehyde Oxidation...
This chapter illustrates recent advances in computational catalysis by highlighting recent theoretic...
This review shortly discusses recent results obtained by the application of density functional theor...
Density functional theory enables quantitative computational analysis of reaction intermediates. The...
A review with 41 refs.; d. functional theory enables quant. computational anal. of reaction intermed...
Investigations of heterogeneous and homogeneous transition metal catalysis using density functional ...
Catalysis describes the acceleration of a chemical reaction by means of a substance that is itself n...
Basic molecular concepts in heterogeneous catalysis are illustrated by recent results from periodic ...
When small clusters are studied in chemical physics or physical chemistry, one perhaps thinks of the...
Reactivity studies on catalytic transition metal clusters are usually performed on a single global m...
Computational chemistry is often used to assess reaction mechanisms qualitatively. Catalytic reactio...
At the catalytic interface, catalysts are represented by an ensemble of cluster isomers or surfaces,...
Catalytic processes are crucially important for many practical chemical applications. Heterogeneous ...
\u3cp\u3eWe present an introduction to the computational modeling of transition states for catalytic...
Data here reported are connected with the research article “Benzyl Alcohol to Benzaldehyde Oxidation...
This chapter illustrates recent advances in computational catalysis by highlighting recent theoretic...
This review shortly discusses recent results obtained by the application of density functional theor...