Kjell Jorner

Publications (7)
Projects (1)

Showing 7 publications

2024

Ultrafast Computational Screening of Molecules with Inverted Singlet-Triplet Energy Gaps Using the Pariser-Parr-Pople Semiempirical Quantum Chemistry Method

Kjell Jorner, Robert Pollice, Cyrille Lavigne et al

Journal of Physical Chemistry A. Vol. 128 (12), p. 2445-2456

Journal article

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2023

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. 3 (5), p. 433-442

Journal article

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2023

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

Thijs Stuyver, Kjell Jorner, Connor W. Coley

Scientific data. Vol. 10 (1)

Journal article

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2023

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

2023

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

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2022

Reinforcement learning supercharges redox flow batteries

Yang Cao, Cher Tian Ser, Marta Skreta et al

Nature Machine Intelligence. Vol. In Press

Journal article

2021

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

2021–

Inverse design of molecules and reactions

Kjell Jorner Chemistry and Biochemistry

Swedish Research Council (VR)

4 publications exist

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