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Theoretical investigation of nucleophilic substitution reaction of phenyl carbonyl isothiocyanates with pyridines in gas and polar aprotic solvent
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- Journal Article
- A1
- open access
Molecular views on Fischer–Tropsch synthesis
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- Journal Article
- A1
- open access
The halogen bond in weakly bonded complexes and the consequences for aromaticity and spin-orbit coupling
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- Journal Article
- A1
- open access
Operando modeling of zeolite-catalyzed reactions using first-principles molecular dynamics simulations
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- Journal Article
- A1
- open access
Challenges in modelling dynamic processes in realistic nanostructured materials at operating conditions
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- Journal Article
- A1
- open access
Constrained iterative Hirshfeld charges : a variational approach
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- Journal Article
- A1
- open access
Quo vadis multiscale modeling in reaction engineering? A perspective
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- Journal Article
- A2
- open access
A hybrid EM/QM framework based on the ADHIE-FDTD method for the modeling of nanowires
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- Journal Article
- A1
- open access
Nanostructured materials and heterogeneous catalysis : a succinct review regarding DeNox catalysis
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- Journal Article
- A1
- open access
Microkinetic model validation for Fischer-Tropsch synthesis at methanation conditions based on steady state isotopic transient kinetic analysis