Kjell Jorner

Showing 6 publications


Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks

Sergio Pablo-García, Santiago Morandi, Rodrigo A. Vargas-Hernández et al
Nature Computational Science. Vol. In Press
Journal article

Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation

Rodrigo A. Vargas-Hernández, Kjell Jorner, Robert Pollice et al
Journal of Chemical Physics. Vol. 158 (10)
Journal article

Revisiting the superaromatic stabilization energy as a local aromaticity index for excited states

Kjell Jorner
Journal of Physical Organic Chemistry. Vol. 36 (1)
Journal article

Reaction profiles for quantum chemistry-computed [3 + 2] cycloaddition reactions

Thijs Stuyver, Kjell Jorner, Connor W. Coley
Scientific data. Vol. 10 (1)
Journal article

Reinforcement learning supercharges redox flow batteries

Yang Cao, Cher Tian Ser, Marta Skreta et al
Nature Machine Intelligence. Vol. In Press
Journal article

Baird aromaticity in excited states and open-shell ground states

Kjell Jorner
Aromaticity: Modern Computational Methods and Applications, p. 375-405
Book chapter

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Showing 1 research projects


Inverse design of molecules and reactions

Kjell Jorner Chemistry and Biochemistry
Swedish Research Council (VR)

3 publications exist
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