Quo vadis multiscale modeling in reaction engineering?–A perspective
This work reports the results of a perspective workshop held in summer 2021 discussing the
current status and future needs for multiscale modeling in reaction engineering. This …
current status and future needs for multiscale modeling in reaction engineering. This …
The application of QM/MM simulations in heterogeneous catalysis
The QM/MM simulation method is provenly efficient for the simulation of biological systems,
where an interplay of extensive environment and delicate local interactions drives a process …
where an interplay of extensive environment and delicate local interactions drives a process …
Advances in understanding the selective hydrogenolysis of biomass derivatives
Biomass has attracted great attention as an alternative to petrochemicals for the production
of valuable chemicals and fuels. Hydrogenolysis reactions over heterogeneous catalysts …
of valuable chemicals and fuels. Hydrogenolysis reactions over heterogeneous catalysts …
Effect of collective dynamics and anharmonicity on entropy in heterogenous catalysis: Building the case for advanced molecular simulations
We present a perspective on the computational determination of entropy and its effects and
consequences on heterogeneous catalysis. Special attention is paid to the role of …
consequences on heterogeneous catalysis. Special attention is paid to the role of …
Understanding the adsorption of imidazole corrosion inhibitor at the copper/water interface by ab initio molecular dynamics
Understanding the adsorption mechanisms of organic corrosion inhibitors at metal/water
interfaces is crucial for designing corrosion inhibitors. Imidazole adsorption at copper/water …
interfaces is crucial for designing corrosion inhibitors. Imidazole adsorption at copper/water …
Substantial improvement of electrocatalytic predictions by systematic assessment of solvent effects on adsorption energies
Electrocatalytic activities are largely determined by the interplay of adsorbates with
substrates and solvents. Although capturing the interactions of those three components is …
substrates and solvents. Although capturing the interactions of those three components is …
Liquid-phase effects on adsorption processes in heterogeneous catalysis
Aqueous solvation free energies of adsorption have recently been measured for phenol
adsorption on Pt (111). Endergonic solvent effects of∼ 1 eV suggest solvents dramatically …
adsorption on Pt (111). Endergonic solvent effects of∼ 1 eV suggest solvents dramatically …
Solvation free energies and adsorption energies at the metal/water interface from hybrid quantum-mechanical/molecular mechanics simulations
Modeling adsorption at metal/water interfaces is a cornerstone toward an improved
understanding in a variety of fields from heterogeneous catalysis to corrosion. We propose …
understanding in a variety of fields from heterogeneous catalysis to corrosion. We propose …
Understanding the influence of solvents on the Pt-catalyzed hydrodeoxygenation of guaiacol
Bio-oil derived from fast pyrolysis of lignocellulosic biomass needs to be deoxygenated to
become a substitute for petroleum fuels. Here, we study the hydrodeoxygenation …
become a substitute for petroleum fuels. Here, we study the hydrodeoxygenation …
Investigation of solvent effects on the hydrodeoxygenation of guaiacol over Ru catalysts
The effects of a liquid phase environment on the hydrodeoxygenation of guaiacol, a
prototypical lignin derived compound, have been investigated over a Ru catalyst from first …
prototypical lignin derived compound, have been investigated over a Ru catalyst from first …